CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191965 (105672)

Formula C₅₂H₈₆O₁₉

MW 1015.24

InChIKey BTRPYCUFCMLYGV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 157

Number_Heavy_Atoms 71

Number_Rings 7

Number_Bonds 163

Rotat_Bonds 27

Unbranched_Chain 3

Chiral_Centers 25

ONatoms 19

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 3.29

logP 1.1002

PSA 304.21

MR 255.905

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -862.53368

PM7_Total_Energy_ev -13159.04719

PM7_Electronic_Energy_ev -200364.88697

PM7_Dipole_Debye 7.41065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 828.59

PM7_COSMO_Volue_cubic_ang 1257.21

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 9.333

PM7_Global_Hardness_ev 4.6665

PM7_Global_Softness_ev 0.21429336762027215

PM7_Chemical_Potential_ev -4.5185

PM7_Electronigativity_ev 4.5185

PM7_Back_Donation_Energy_ev -1.166625

PM7_Electrophilicity_ev 2.187596940962177

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},5~{R},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-17-[(1~{S})-1,5-dimethyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hex-4-enyl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-but-2-enoate

SMILES C(=CC)C(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(C)(CCC=C(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C)CO)O)O)O)O)O

Canonical_SMILES C/C=C/C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C52H86O19/c1-10-12-34(56)65-24-30-38(59)40(61)42(63)45(68-30)70-44-41(62)37(58)29(23-54)67-47(44)69-33-16-18-49(6)31(48(33,4)5)15-20-50(7)32(49)21-27(55)35-26(14-19-51(35,50)8)52(9,17-11-13-25(2)3)71-46-43(64)39(60)36(57)28(22-53)66-46/h10,12-13,26-33,35-47,53-55,57-64H,11,14-24H2,1-9H3

InChI_3D 1S/C52H86O19/c1-10-12-34(56)65-24-30-38(59)40(61)42(63)45(68-30)70-44-41(62)37(58)29(23-54)67-47(44)69-33-16-18-49(6)31(48(33,4)5)15-20-50(7)32(49)21-27(55)35-26(14-19-51(35,50)8)52(9,17-11-13-25(2)3)71-46-43(64)39(60)36(57)28(22-53)66-46/h10,12-13,26-33,35-47,53-55,57-64H,11,14-24H2,1-9H3/b12-10+/t26-,27+,28+,29+,30+,31-,32+,33-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50+,51+,52-/m0/s1

AuxInfo 1/0/N:38,39,40,44,45,41,42,43,46,2,47,1,3,7,6,8,51,11,10,9,12,48,49,50,4,16,18,28,30,29,13,14,17,5,15,23,24,22,20,19,21,25,26,27,31,32,33,37,34,35,36,52,66,67,57,53,62,63,61,59,58,60,64,65,68,55,56,54,69,70,71/E:(2,3)(4,5)/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;s1;;;;s6;s7;s8;;s6;s12;;s7s15;s8;s12s15;;;;s19;s20;s21;s19;s20;s21;s23;s22;s24;s25;s26;s27;s11s13s14;s9s14;s10s15s35;s13s17;s2;s4;s4;s34;s35;s36;s37;s37;;s3;s28;s30;s29;s47;s16s46s51;d5;s29s31;s28s32;s30s33;s18;s19;s20;s21;s22;s23;s24;s25;s26;s48;s49;s5s50;s17s33;s27s31;s32s52;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;/rC:-5.2035,1.609,0;-5.8478,2.3738,0;10.1203,-3.8074,0;10.6176,-4.675,0;-4.2191,1.7846,0;6.4638,2.1035,0;10.7655,.4423,0;4.5203,-.1912,0;7.4529,1.9255,0;10.4235,1.3927,0;5.5087,-.3765,0;7.4755,-.7404,0;5.8163,1.3415,0;7.14,.2094,0;9.1247,-.1481,0;10.1153,-.3343,0;4.1811,.7554,0;8.4718,-.9189,0;;14.1245,2.4936,0;1.5648,4.3794,0;-.8675,.4975,0;14.893,1.8537,0;2.4309,4.8794,0;.8675,.4975,0;13.1841,2.1535,0;1.5589,3.3794,0;14.7193,.8636,0;-.8675,1.5027,0;3.2999,4.3742,0;.8675,1.5027,0;13.0104,1.1634,0;2.428,2.8742,0;6.1543,.3944,0;7.7929,.98,0;8.7827,.8022,0;4.8302,1.5168,0;-6.8323,2.1982,0;11.6176,-4.678,0;10.115,-5.5395,0;6.8037,1.1548,0;8.1312,.039,0;8.699,1.7987,0;5.4345,3.1591,0;3.967,2.0217,0;12.4927,-1.7166,0;10.6229,-2.9429,0;15.0315,-.8583,0;3.9001,6.018,0;-2.5903,1.1954,0;11.1255,-2.0785,0;11.6282,-1.214,0;-3.8789,2.725,0;0,2.0104,0;13.7772,.5135,0;3.3029,3.369,0;7.8677,-2.5613,0;1.1236,-1.3417,0;13.2496,4.0092,0;-.1598,4.0823,0;-1.4629,-1.1481,0;15.7637,3.3717,0;1.3074,6.2211,0;1.8525,.6702,0;12.1841,2.1536,0;15.2099,-1.8422,0;4.2431,6.9574,0;-3.5748,1.0198,0;3.0654,2.1037,0;1.2132,2.441,0;12.1308,-.3495,0;-5.3736,1.1389,0;-5.6777,2.844,0;9.6203,-3.8059,0;6.6369,2.5726,0;6.0321,2.3558,0;11.0867,.0591,0;11.1991,.6914,0;4.0273,-.2746,0;4.5159,-.6912,0;7.9456,2.0105,0;7.4547,2.4255,0;10.894,1.562,0;10.2542,1.8632,0;5.3344,-.8452,0;5.9409,-.6278,0;6.9825,-.8237,0;7.4731,-1.2404,0;5.4935,.9597,0;6.8147,-.1704,0;9.449,.2325,0;9.9409,-.8029,0;3.7466,.508,0;8.9038,-1.1706,0;-.321,-.3833,0;14.5069,2.8157,0;1.3947,4.8496,0;-1.36,.5838,0;15.3632,1.6836,0;2.753,5.2617,0;1.0376,.0273,0;13.0978,2.646,0;1.067,3.4686,0;15.2193,.8651,0;-1.0404,1.9719,0;3.7924,4.2878,0;1.3597,1.4149,0;12.5408,1.3349,0;2.1047,2.4928,0;-6.7445,1.706,0;-6.9201,2.6905,0;-7.3245,2.1104,0;11.6191,-4.178,0;11.6161,-5.178,0;12.1176,-4.6796,0;9.6827,-5.2882,0;10.5472,-5.7908,0;9.8637,-5.9717,0;6.4235,1.4795,0;7.184,.8302,0;7.1284,1.5351,0;7.6607,-.1302,0;8.6017,.2081,0;8.3003,-.4315,0;9.1972,1.8406,0;8.2007,1.7568,0;8.6571,2.297,0;5.9038,2.9864,0;4.9653,3.3318,0;5.6072,3.6283,0;4.2195,2.4533,0;3.7145,1.5901,0;3.5354,2.2742,0;12.2414,-2.1488,0;12.9249,-1.9679,0;12.744,-1.2843,0;11.0552,-3.1943,0;10.1907,-2.6916,0;15.5235,-.7691,0;14.5395,-.9475,0;3.4304,6.1895,0;4.3698,5.8466,0;-2.5025,.7032,0;-2.6781,1.6877,0;10.6933,-1.8271,0;11.5578,-2.3298,0;8.1877,-2.9454,0;.9521,-1.8113,0;13.4997,4.4422,0;-.4797,4.4666,0;-1.9551,-1.2359,0;16.2637,3.3731,0;1.4789,6.6908,0;2.1735,.2869,0;11.9341,2.5866,0;15.6806,-2.011,0;3.922,7.3407,0;

Duplicates ChEBI191965

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191965.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191965.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191965.sdf

Formula	C₅₂H₈₆O₁₉
MW	1015.24
InChIKey	BTRPYCUFCMLYGV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	157
Number_Heavy_Atoms	71
Number_Rings	7
Number_Bonds	163
Rotat_Bonds	27
Unbranched_Chain	3
Chiral_Centers	25
ONatoms	19
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	3.29
logP	1.1002
PSA	304.21
MR	255.905
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-862.53368
PM7_Total_Energy_ev	-13159.04719
PM7_Electronic_Energy_ev	-200364.88697
PM7_Dipole_Debye	7.41065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	828.59
PM7_COSMO_Volue_cubic_ang	1257.21
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	9.333
PM7_Global_Hardness_ev	4.6665
PM7_Global_Softness_ev	0.21429336762027215
PM7_Chemical_Potential_ev	-4.5185
PM7_Electronigativity_ev	4.5185
PM7_Back_Donation_Energy_ev	-1.166625
PM7_Electrophilicity_ev	2.187596940962177
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},5~{R},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-17-[(1~{S})-1,5-dimethyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hex-4-enyl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-but-2-enoate
SMILES	C(=CC)C(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(C)(CCC=C(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C)CO)O)O)O)O)O
Canonical_SMILES	C/C=C/C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C52H86O19/c1-10-12-34(56)65-24-30-38(59)40(61)42(63)45(68-30)70-44-41(62)37(58)29(23-54)67-47(44)69-33-16-18-49(6)31(48(33,4)5)15-20-50(7)32(49)21-27(55)35-26(14-19-51(35,50)8)52(9,17-11-13-25(2)3)71-46-43(64)39(60)36(57)28(22-53)66-46/h10,12-13,26-33,35-47,53-55,57-64H,11,14-24H2,1-9H3
InChI_3D	1S/C52H86O19/c1-10-12-34(56)65-24-30-38(59)40(61)42(63)45(68-30)70-44-41(62)37(58)29(23-54)67-47(44)69-33-16-18-49(6)31(48(33,4)5)15-20-50(7)32(49)21-27(55)35-26(14-19-51(35,50)8)52(9,17-11-13-25(2)3)71-46-43(64)39(60)36(57)28(22-53)66-46/h10,12-13,26-33,35-47,53-55,57-64H,11,14-24H2,1-9H3/b12-10+/t26-,27+,28+,29+,30+,31-,32+,33-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50+,51+,52-/m0/s1
AuxInfo	1/0/N:38,39,40,44,45,41,42,43,46,2,47,1,3,7,6,8,51,11,10,9,12,48,49,50,4,16,18,28,30,29,13,14,17,5,15,23,24,22,20,19,21,25,26,27,31,32,33,37,34,35,36,52,66,67,57,53,62,63,61,59,58,60,64,65,68,55,56,54,69,70,71/E:(2,3)(4,5)/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;s1;;;;s6;s7;s8;;s6;s12;;s7s15;s8;s12s15;;;;s19;s20;s21;s19;s20;s21;s23;s22;s24;s25;s26;s27;s11s13s14;s9s14;s10s15s35;s13s17;s2;s4;s4;s34;s35;s36;s37;s37;;s3;s28;s30;s29;s47;s16s46s51;d5;s29s31;s28s32;s30s33;s18;s19;s20;s21;s22;s23;s24;s25;s26;s48;s49;s5s50;s17s33;s27s31;s32s52;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;/rC:-5.2035,1.609,0;-5.8478,2.3738,0;10.1203,-3.8074,0;10.6176,-4.675,0;-4.2191,1.7846,0;6.4638,2.1035,0;10.7655,.4423,0;4.5203,-.1912,0;7.4529,1.9255,0;10.4235,1.3927,0;5.5087,-.3765,0;7.4755,-.7404,0;5.8163,1.3415,0;7.14,.2094,0;9.1247,-.1481,0;10.1153,-.3343,0;4.1811,.7554,0;8.4718,-.9189,0;;14.1245,2.4936,0;1.5648,4.3794,0;-.8675,.4975,0;14.893,1.8537,0;2.4309,4.8794,0;.8675,.4975,0;13.1841,2.1535,0;1.5589,3.3794,0;14.7193,.8636,0;-.8675,1.5027,0;3.2999,4.3742,0;.8675,1.5027,0;13.0104,1.1634,0;2.428,2.8742,0;6.1543,.3944,0;7.7929,.98,0;8.7827,.8022,0;4.8302,1.5168,0;-6.8323,2.1982,0;11.6176,-4.678,0;10.115,-5.5395,0;6.8037,1.1548,0;8.1312,.039,0;8.699,1.7987,0;5.4345,3.1591,0;3.967,2.0217,0;12.4927,-1.7166,0;10.6229,-2.9429,0;15.0315,-.8583,0;3.9001,6.018,0;-2.5903,1.1954,0;11.1255,-2.0785,0;11.6282,-1.214,0;-3.8789,2.725,0;0,2.0104,0;13.7772,.5135,0;3.3029,3.369,0;7.8677,-2.5613,0;1.1236,-1.3417,0;13.2496,4.0092,0;-.1598,4.0823,0;-1.4629,-1.1481,0;15.7637,3.3717,0;1.3074,6.2211,0;1.8525,.6702,0;12.1841,2.1536,0;15.2099,-1.8422,0;4.2431,6.9574,0;-3.5748,1.0198,0;3.0654,2.1037,0;1.2132,2.441,0;12.1308,-.3495,0;-5.3736,1.1389,0;-5.6777,2.844,0;9.6203,-3.8059,0;6.6369,2.5726,0;6.0321,2.3558,0;11.0867,.0591,0;11.1991,.6914,0;4.0273,-.2746,0;4.5159,-.6912,0;7.9456,2.0105,0;7.4547,2.4255,0;10.894,1.562,0;10.2542,1.8632,0;5.3344,-.8452,0;5.9409,-.6278,0;6.9825,-.8237,0;7.4731,-1.2404,0;5.4935,.9597,0;6.8147,-.1704,0;9.449,.2325,0;9.9409,-.8029,0;3.7466,.508,0;8.9038,-1.1706,0;-.321,-.3833,0;14.5069,2.8157,0;1.3947,4.8496,0;-1.36,.5838,0;15.3632,1.6836,0;2.753,5.2617,0;1.0376,.0273,0;13.0978,2.646,0;1.067,3.4686,0;15.2193,.8651,0;-1.0404,1.9719,0;3.7924,4.2878,0;1.3597,1.4149,0;12.5408,1.3349,0;2.1047,2.4928,0;-6.7445,1.706,0;-6.9201,2.6905,0;-7.3245,2.1104,0;11.6191,-4.178,0;11.6161,-5.178,0;12.1176,-4.6796,0;9.6827,-5.2882,0;10.5472,-5.7908,0;9.8637,-5.9717,0;6.4235,1.4795,0;7.184,.8302,0;7.1284,1.5351,0;7.6607,-.1302,0;8.6017,.2081,0;8.3003,-.4315,0;9.1972,1.8406,0;8.2007,1.7568,0;8.6571,2.297,0;5.9038,2.9864,0;4.9653,3.3318,0;5.6072,3.6283,0;4.2195,2.4533,0;3.7145,1.5901,0;3.5354,2.2742,0;12.2414,-2.1488,0;12.9249,-1.9679,0;12.744,-1.2843,0;11.0552,-3.1943,0;10.1907,-2.6916,0;15.5235,-.7691,0;14.5395,-.9475,0;3.4304,6.1895,0;4.3698,5.8466,0;-2.5025,.7032,0;-2.6781,1.6877,0;10.6933,-1.8271,0;11.5578,-2.3298,0;8.1877,-2.9454,0;.9521,-1.8113,0;13.4997,4.4422,0;-.4797,4.4666,0;-1.9551,-1.2359,0;16.2637,3.3731,0;1.4789,6.6908,0;2.1735,.2869,0;11.9341,2.5866,0;15.6806,-2.011,0;3.922,7.3407,0;
Duplicates	ChEBI191965
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191965.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191965.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191965.sdf