CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191618_s0 (105398)

Formula C₄₈H₈₀O₁₉

MW 961.15

InChIKey UWGVFBVJCVDUPT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 147

Number_Heavy_Atoms 67

Number_Rings 7

Number_Bonds 153

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 25

ONatoms 19

HB_Donor 12

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 1.6

logP -0.8478

PSA 315.21

MR 237.228

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -834.00069

PM7_Total_Energy_ev -12585.66854

PM7_Electronic_Energy_ev -179060.9578

PM7_Dipole_Debye 5.79686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev -0.348

PM7_COSMO_Area_square_ang 816.75

PM7_COSMO_Volue_cubic_ang 1161.76

PM7_Electron_Affinity_ev 0.348

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 9.119

PM7_Global_Hardness_ev 4.5595

PM7_Global_Softness_ev 0.21932229411119641

PM7_Chemical_Potential_ev -4.9075

PM7_Electronigativity_ev 4.9075

PM7_Back_Donation_Energy_ev -1.139875

PM7_Electrophilicity_ev 2.641030403553021

OPENEYE_Name (6~{S})-6-[(3~{R},5~{S},8~{R},9~{S},10~{S},12~{R},13~{S},14~{R},17~{S})-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-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-17-yl]-2-methyl-6-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hept-1-en-3-one

SMILES C=C(C(=O)CCC(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)(C)OC7C(C(C(C(O7)CO)O)O)O)C

Canonical_SMILES OC[C@@H]1O[C@H](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(=O)C(=C)C)C)C)C)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C48H80O19/c1-21(2)23(52)10-16-48(8,67-42-39(61)36(58)33(55)26(19-50)63-42)22-9-14-47(7)31(22)24(53)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-43-40(37(59)34(56)27(20-51)64-43)66-41-38(60)35(57)32(54)25(18-49)62-41/h22,24-43,49-51,53-61H,1,9-20H2,2-8H3

InChI_3D 1S/C48H80O19/c1-21(2)23(52)10-16-48(8,67-42-39(61)36(58)33(55)26(19-50)63-42)22-9-14-47(7)31(22)24(53)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-43-40(37(59)34(56)27(20-51)64-43)66-41-38(60)35(57)32(54)25(18-49)62-41/h22,24-43,49-51,53-61H,1,9-20H2,2-8H3/t22-,24+,25-,26-,27-,28+,29-,30+,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,45+,46+,47+,48-/m0/s1

AuxInfo 1/0/N:1,36,40,41,37,38,39,42,5,43,4,6,9,8,7,47,10,44,45,46,2,14,3,16,26,27,28,11,12,15,13,20,21,22,17,18,19,23,24,25,29,30,31,35,32,33,34,48,62,63,64,49,53,57,58,59,54,55,56,60,61,50,51,52,65,66,67/E:(3,4)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s4;s5;s6;;s4;s10;;s5s13;s6;s10s13;;;;s17;s18;s19;s17;s18;s19;s20;s21;s22;s23;s24;s25;s9s11s12;s7s12;s8s13s33;s11s15;s2;s32;s33;s34;s35;s35;;s3;s26;s27;s28;s43;s14s42s47;d3;s26s29;s27s30;s28s31;s16;s17;s18;s19;s20;s21;s22;s23;s24;s44;s45;s46;s15s31;s25s29;s30s48;s1;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:-.0583,13.6137,0;.9417,13.6108,0;1.4392,12.7434,0;4.6938,6.602,0;5.4329,11.1538,0;1.7317,6.0837,0;5.0399,7.5455,0;6.0805,10.3785,0;2.071,7.0303,0;2.7504,8.9117,0;3.7091,6.4281,0;3.4006,8.1423,0;4.0946,10.0358,0;4.4342,10.9848,0;2.3774,5.3128,0;3.0996,9.8616,0;;4.7443,16.4439,0;4.4408,.5198,0;-.8675,.4975,0;5.7298,16.2742,0;5.3098,1.0148,0;.8675,.4975,0;4.1001,15.679,0;3.5748,1.0198,0;-.8675,1.5027,0;6.0747,15.33,0;5.3127,2.0199,0;.8675,1.5027,0;4.4449,14.7348,0;3.5777,2.025,0;3.0625,7.1982,0;4.3956,8.3166,0;4.7421,9.2607,0;3.3623,5.4884,0;1.4442,14.4754,0;4.0468,7.3745,0;3.7543,9.0839,0;5.5598,8.685,0;5.085,5.1805,0;3.3621,4.4884,0;5.4392,12.732,0;2.4392,12.7405,0;-1.4725,3.1448,0;7.2062,13.9951,0;7.0346,1.7076,0;3.4392,12.7377,0;4.4392,12.7348,0;.9368,11.8788,0;0,2.0104,0;5.434,14.5555,0;4.4467,2.5302,0;1.3769,10.1698,0;1.1236,-1.3417,0;3.2287,17.3187,0;3.3133,-.8186,0;-1.4629,-1.1481,0;5.7246,18.0242,0;5.9003,-.6326,0;1.8525,.6702,0;3.2341,15.1789,0;-1.8182,4.0831,0;7.8529,13.2323,0;8.0186,1.5291,0;2.9775,3.6689,0;2.5903,1.1954,0;4.4421,13.7348,0;-.3071,14.0474,0;-.3095,13.1814,0;5.1861,6.5144,0;4.6935,6.102,0;5.2644,11.6245,0;5.8669,11.4021,0;1.4107,5.7004,0;1.298,6.3324,0;5.3621,7.9279,0;5.4723,7.2945,0;6.4642,10.699,0;6.401,9.9948,0;1.5785,7.1167,0;2.0725,7.5303,0;2.4295,8.5282,0;2.3176,9.1621,0;3.2165,6.3423,0;2.9086,8.0533,0;4.5869,10.1234,0;3.9417,11.071,0;1.9444,5.0628,0;3.1005,10.3616,0;-.321,-.3833,0;4.9144,16.9141,0;4.7607,.1355,0;-1.36,.5838,0;6.2221,16.362,0;5.8025,1.0997,0;1.0376,.0273,0;3.779,16.0623,0;3.4033,.5502,0;-1.3597,1.4149,0;6.5069,15.5813,0;5.487,2.4886,0;1.0404,1.9719,0;3.9524,14.6484,0;3.0852,1.9387,0;1.8765,14.2242,0;1.0119,14.7267,0;1.6954,14.9077,0;3.9586,7.8667,0;4.539,7.4627,0;4.135,6.8824,0;3.3706,8.7632,0;4.1379,9.4045,0;3.4336,9.4675,0;5.8476,9.0939,0;5.272,8.2762,0;5.9687,8.3972,0;4.997,4.6883,0;5.173,5.6727,0;5.5772,5.0925,0;3.8621,4.4883,0;2.8621,4.4885,0;3.362,3.9884,0;5.4378,12.232,0;5.4406,13.232,0;5.9392,12.7305,0;2.4407,13.2405,0;2.4378,12.2405,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.5876,14.3184,0;6.8248,13.6718,0;6.9454,1.2156,0;7.1239,2.1996,0;3.4407,13.2377,0;3.4378,12.2377,0;1.2071,10.6401,0;.9521,-1.8113,0;3.2286,17.8187,0;3.4834,-1.2887,0;-1.9551,-1.2359,0;6.1568,18.2755,0;6.3923,-.7218,0;2.1735,.2869,0;2.8011,15.4289,0;-2.311,4.168,0;8.3448,13.3215,0;8.1873,1.0585,0;

Duplicates ChEBI191618_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191618_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191618_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191618_s0.sdf

Formula	C₄₈H₈₀O₁₉
MW	961.15
InChIKey	UWGVFBVJCVDUPT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	147
Number_Heavy_Atoms	67
Number_Rings	7
Number_Bonds	153
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	25
ONatoms	19
HB_Donor	12
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	1.6
logP	-0.8478
PSA	315.21
MR	237.228
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-834.00069
PM7_Total_Energy_ev	-12585.66854
PM7_Electronic_Energy_ev	-179060.9578
PM7_Dipole_Debye	5.79686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	-0.348
PM7_COSMO_Area_square_ang	816.75
PM7_COSMO_Volue_cubic_ang	1161.76
PM7_Electron_Affinity_ev	0.348
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	9.119
PM7_Global_Hardness_ev	4.5595
PM7_Global_Softness_ev	0.21932229411119641
PM7_Chemical_Potential_ev	-4.9075
PM7_Electronigativity_ev	4.9075
PM7_Back_Donation_Energy_ev	-1.139875
PM7_Electrophilicity_ev	2.641030403553021
OPENEYE_Name	(6~{S})-6-[(3~{R},5~{S},8~{R},9~{S},10~{S},12~{R},13~{S},14~{R},17~{S})-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-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-17-yl]-2-methyl-6-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hept-1-en-3-one
SMILES	C=C(C(=O)CCC(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)(C)OC7C(C(C(C(O7)CO)O)O)O)C
Canonical_SMILES	OC[C@@H]1O[C@H](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(=O)C(=C)C)C)C)C)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C48H80O19/c1-21(2)23(52)10-16-48(8,67-42-39(61)36(58)33(55)26(19-50)63-42)22-9-14-47(7)31(22)24(53)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-43-40(37(59)34(56)27(20-51)64-43)66-41-38(60)35(57)32(54)25(18-49)62-41/h22,24-43,49-51,53-61H,1,9-20H2,2-8H3
InChI_3D	1S/C48H80O19/c1-21(2)23(52)10-16-48(8,67-42-39(61)36(58)33(55)26(19-50)63-42)22-9-14-47(7)31(22)24(53)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-43-40(37(59)34(56)27(20-51)64-43)66-41-38(60)35(57)32(54)25(18-49)62-41/h22,24-43,49-51,53-61H,1,9-20H2,2-8H3/t22-,24+,25-,26-,27-,28+,29-,30+,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,45+,46+,47+,48-/m0/s1
AuxInfo	1/0/N:1,36,40,41,37,38,39,42,5,43,4,6,9,8,7,47,10,44,45,46,2,14,3,16,26,27,28,11,12,15,13,20,21,22,17,18,19,23,24,25,29,30,31,35,32,33,34,48,62,63,64,49,53,57,58,59,54,55,56,60,61,50,51,52,65,66,67/E:(3,4)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s4;s5;s6;;s4;s10;;s5s13;s6;s10s13;;;;s17;s18;s19;s17;s18;s19;s20;s21;s22;s23;s24;s25;s9s11s12;s7s12;s8s13s33;s11s15;s2;s32;s33;s34;s35;s35;;s3;s26;s27;s28;s43;s14s42s47;d3;s26s29;s27s30;s28s31;s16;s17;s18;s19;s20;s21;s22;s23;s24;s44;s45;s46;s15s31;s25s29;s30s48;s1;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:-.0583,13.6137,0;.9417,13.6108,0;1.4392,12.7434,0;4.6938,6.602,0;5.4329,11.1538,0;1.7317,6.0837,0;5.0399,7.5455,0;6.0805,10.3785,0;2.071,7.0303,0;2.7504,8.9117,0;3.7091,6.4281,0;3.4006,8.1423,0;4.0946,10.0358,0;4.4342,10.9848,0;2.3774,5.3128,0;3.0996,9.8616,0;;4.7443,16.4439,0;4.4408,.5198,0;-.8675,.4975,0;5.7298,16.2742,0;5.3098,1.0148,0;.8675,.4975,0;4.1001,15.679,0;3.5748,1.0198,0;-.8675,1.5027,0;6.0747,15.33,0;5.3127,2.0199,0;.8675,1.5027,0;4.4449,14.7348,0;3.5777,2.025,0;3.0625,7.1982,0;4.3956,8.3166,0;4.7421,9.2607,0;3.3623,5.4884,0;1.4442,14.4754,0;4.0468,7.3745,0;3.7543,9.0839,0;5.5598,8.685,0;5.085,5.1805,0;3.3621,4.4884,0;5.4392,12.732,0;2.4392,12.7405,0;-1.4725,3.1448,0;7.2062,13.9951,0;7.0346,1.7076,0;3.4392,12.7377,0;4.4392,12.7348,0;.9368,11.8788,0;0,2.0104,0;5.434,14.5555,0;4.4467,2.5302,0;1.3769,10.1698,0;1.1236,-1.3417,0;3.2287,17.3187,0;3.3133,-.8186,0;-1.4629,-1.1481,0;5.7246,18.0242,0;5.9003,-.6326,0;1.8525,.6702,0;3.2341,15.1789,0;-1.8182,4.0831,0;7.8529,13.2323,0;8.0186,1.5291,0;2.9775,3.6689,0;2.5903,1.1954,0;4.4421,13.7348,0;-.3071,14.0474,0;-.3095,13.1814,0;5.1861,6.5144,0;4.6935,6.102,0;5.2644,11.6245,0;5.8669,11.4021,0;1.4107,5.7004,0;1.298,6.3324,0;5.3621,7.9279,0;5.4723,7.2945,0;6.4642,10.699,0;6.401,9.9948,0;1.5785,7.1167,0;2.0725,7.5303,0;2.4295,8.5282,0;2.3176,9.1621,0;3.2165,6.3423,0;2.9086,8.0533,0;4.5869,10.1234,0;3.9417,11.071,0;1.9444,5.0628,0;3.1005,10.3616,0;-.321,-.3833,0;4.9144,16.9141,0;4.7607,.1355,0;-1.36,.5838,0;6.2221,16.362,0;5.8025,1.0997,0;1.0376,.0273,0;3.779,16.0623,0;3.4033,.5502,0;-1.3597,1.4149,0;6.5069,15.5813,0;5.487,2.4886,0;1.0404,1.9719,0;3.9524,14.6484,0;3.0852,1.9387,0;1.8765,14.2242,0;1.0119,14.7267,0;1.6954,14.9077,0;3.9586,7.8667,0;4.539,7.4627,0;4.135,6.8824,0;3.3706,8.7632,0;4.1379,9.4045,0;3.4336,9.4675,0;5.8476,9.0939,0;5.272,8.2762,0;5.9687,8.3972,0;4.997,4.6883,0;5.173,5.6727,0;5.5772,5.0925,0;3.8621,4.4883,0;2.8621,4.4885,0;3.362,3.9884,0;5.4378,12.232,0;5.4406,13.232,0;5.9392,12.7305,0;2.4407,13.2405,0;2.4378,12.2405,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.5876,14.3184,0;6.8248,13.6718,0;6.9454,1.2156,0;7.1239,2.1996,0;3.4407,13.2377,0;3.4378,12.2377,0;1.2071,10.6401,0;.9521,-1.8113,0;3.2286,17.8187,0;3.4834,-1.2887,0;-1.9551,-1.2359,0;6.1568,18.2755,0;6.3923,-.7218,0;2.1735,.2869,0;2.8011,15.4289,0;-2.311,4.168,0;8.3448,13.3215,0;8.1873,1.0585,0;
Duplicates	ChEBI191618_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191618_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191618_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191618_s0.sdf