CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194031_s0 (107365)

Formula C₄₁H₆₄O₁₉

MW 860.95

InChIKey FOSGZTYSSLMLOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 60

Number_Rings 8

Number_Bonds 131

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 22

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 -1.75

logP -2.779

PSA 304.21

MR 201.946

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -821.2654

PM7_Total_Energy_ev -11510.86493

PM7_Electronic_Energy_ev -137723.26242

PM7_Dipole_Debye 15.1228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.685

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 747.74

PM7_COSMO_Volue_cubic_ang 989.87

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 9.685

PM7_Energy_Gap_ev 9.426

PM7_Global_Hardness_ev 4.713

PM7_Global_Softness_ev 0.21217907914279652

PM7_Chemical_Potential_ev -4.972

PM7_Electronigativity_ev 4.972

PM7_Back_Donation_Energy_ev -1.17825

PM7_Electrophilicity_ev 2.622616592403989

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

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)CO)O)C)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@H](O[C@H]2C)O[C@@H]2CC[C@@]3([C@](C2)(O)CC[C@H]2[C@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)CO)[C@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O

InChI 1/C41H64O19/c1-18-34(59-37-33(51)31(49)35(26(15-43)58-37)60-36-32(50)30(48)29(47)25(14-42)57-36)24(45)12-28(55-18)56-20-3-8-39(17-44)22-4-7-38(2)21(19-11-27(46)54-16-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,18,20-26,28-37,42-45,47-53H,3-10,12-17H2,1-2H3

InChI_3D 1S/C41H64O19/c1-18-34(59-37-33(51)31(49)35(26(15-43)58-37)60-36-32(50)30(48)29(47)25(14-42)57-36)24(45)12-28(55-18)56-20-3-8-39(17-44)22-4-7-38(2)21(19-11-27(46)54-16-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,18,20-26,28-37,42-45,47-53H,3-10,12-17H2,1-2H3/t18-,20+,21+,22+,23-,24+,25-,26-,28+,29-,30-,31+,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-/m0/s1

AuxInfo 1/0/N:37,38,8,6,7,5,9,10,12,11,1,13,14,39,40,4,41,28,2,18,15,16,17,19,27,29,3,30,22,20,21,25,26,23,24,31,32,33,34,35,36,55,56,57,47,42,50,48,49,51,52,53,54,43,45,58,44,46,59,60/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s6;s8;s5;s7;;;s2s5;s6;s7s16;s8s14;s13;;;s20;s19;s21;s20;s21;s22;s23;s24;s13;s25;s26;s9s15;s10s16;s12s14s34;s11s17s33;s28;s33;s27;s29;s34;d3;s3s4;s27s31;s28s30;s29s32;s19;s20;s21;s22;s25;s26;s35;s36;s39;s40;s41;s18s30;s23s32;s24s31;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;/rC:-10.9655,5.234,0;-10.5292,4.3325,0;-11.9558,5.0953,0;-11.2502,3.6372,0;-8.8003,5.0382,0;-7.0552,2.0088,0;-5.3142,4.0279,0;-4.4456,.517,0;-7.9305,2.5168,0;-5.3195,1.0147,0;-7.9249,5.5421,0;-4.4446,3.5241,0;-.8675,.4975,0;-3.5777,2.0203,0;-8.8064,4.0253,0;-6.1851,2.5164,0;-6.1849,3.5265,0;-3.5748,1.0198,0;;9.7581,.4838,0;5.3113,.9776,0;9.7698,-.5161,0;.8675,.4975,0;5.3172,-.0224,0;8.8891,.9787,0;4.4452,1.4776,0;8.9038,-1.0264,0;.8675,1.5027,0;4.4481,-.5276,0;-.8675,1.5027,0;8.023,.4684,0;3.5762,.9724,0;-7.9303,3.5269,0;-5.3136,2.0203,0;-4.4433,2.5242,0;-7.055,4.0308,0;1.2132,2.441,0;-7.9329,4.5269,0;7.7961,-2.3812,0;3.3325,-1.8759,0;-4.4487,1.5183,0;-12.6479,5.817,0;-12.1359,4.1112,0;8.026,-.5367,0;0,2.0104,0;3.5732,-.0327,0;1.1236,-1.3417,0;10.3437,2.1329,0;5.9065,2.6233,0;11.4899,-.1937,0;7.7537,2.3104,0;3.3177,2.8159,0;-5.31,3.0231,0;-5.8157,5.2664,0;7.1631,-3.1554,0;2.695,-2.6463,0;-3.5838,1.0163,0;-1.852,1.3271,0;2.5912,.7997,0;7.0391,.2899,0;-10.73,5.675,0;-11.5306,3.2233,0;-10.8676,3.3153,0;-9.2931,4.9535,0;-8.97,5.5085,0;-6.7329,1.6265,0;-7.3766,1.6258,0;-5.6351,4.4113,0;-4.9923,4.4105,0;-4.1235,.1346,0;-4.7655,.1327,0;-8.1023,2.0472,0;-8.4229,2.604,0;-5.4895,.5445,0;-5.8117,1.1025,0;-8.1744,5.9755,0;-7.4916,5.7916,0;-4.2733,3.9939,0;-3.9522,3.4375,0;-1.0376,.0273,0;-1.36,.5838,0;-3.4061,2.4899,0;-3.0852,1.9339,0;-8.9764,3.5551,0;-6.6186,2.7654,0;-6.6182,3.2769,0;-3.4033,.5502,0;-.321,-.3833,0;10.2513,.4018,0;5.804,.8927,0;9.9454,-.9843,0;1.0376,.0273,0;5.49,-.4915,0;9.2078,1.3639,0;4.7662,1.8609,0;9.2293,-1.4059,0;1.3597,1.4149,0;4.7714,-.909,0;-1.0404,1.9719,0;7.8488,.9371,0;3.4047,1.4421,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-8.4329,4.5256,0;-7.4329,4.5282,0;-7.9341,5.0269,0;8.1832,-2.6977,0;7.409,-2.0648,0;3.7178,-2.1946,0;2.9473,-1.5571,0;-4.6997,1.0859,0;-4.1977,1.9507,0;.9521,-1.8113,0;10.8354,2.2236,0;6.3988,2.7111,0;11.8154,-.5732,0;7.921,2.7816,0;3.4877,3.2861,0;-5.7427,2.7725,0;-5.9443,5.7495,0;7.3401,-3.6231,0;2.8693,-3.115,0;-3.5849,.5163,0;

Duplicates ChEBI194031_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194031_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194031_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194031_s0.sdf

Formula	C₄₁H₆₄O₁₉
MW	860.95
InChIKey	FOSGZTYSSLMLOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	60
Number_Rings	8
Number_Bonds	131
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	22
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	-1.75
logP	-2.779
PSA	304.21
MR	201.946
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-821.2654
PM7_Total_Energy_ev	-11510.86493
PM7_Electronic_Energy_ev	-137723.26242
PM7_Dipole_Debye	15.1228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.685
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	747.74
PM7_COSMO_Volue_cubic_ang	989.87
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	9.685
PM7_Energy_Gap_ev	9.426
PM7_Global_Hardness_ev	4.713
PM7_Global_Softness_ev	0.21217907914279652
PM7_Chemical_Potential_ev	-4.972
PM7_Electronigativity_ev	4.972
PM7_Back_Donation_Energy_ev	-1.17825
PM7_Electrophilicity_ev	2.622616592403989
OPENEYE_Name	3-[(3~{R},5~{S},8~{S},9~{R},10~{S},13~{R},14~{S},17~{R})-3-[(2~{S},4~{R},5~{R},6~{S})-5-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)CO)O)C)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@H](O[C@H]2C)O[C@@H]2CC[C@@]3([C@](C2)(O)CC[C@H]2[C@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)CO)[C@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C41H64O19/c1-18-34(59-37-33(51)31(49)35(26(15-43)58-37)60-36-32(50)30(48)29(47)25(14-42)57-36)24(45)12-28(55-18)56-20-3-8-39(17-44)22-4-7-38(2)21(19-11-27(46)54-16-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,18,20-26,28-37,42-45,47-53H,3-10,12-17H2,1-2H3
InChI_3D	1S/C41H64O19/c1-18-34(59-37-33(51)31(49)35(26(15-43)58-37)60-36-32(50)30(48)29(47)25(14-42)57-36)24(45)12-28(55-18)56-20-3-8-39(17-44)22-4-7-38(2)21(19-11-27(46)54-16-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,18,20-26,28-37,42-45,47-53H,3-10,12-17H2,1-2H3/t18-,20+,21+,22+,23-,24+,25-,26-,28+,29-,30-,31+,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-/m0/s1
AuxInfo	1/0/N:37,38,8,6,7,5,9,10,12,11,1,13,14,39,40,4,41,28,2,18,15,16,17,19,27,29,3,30,22,20,21,25,26,23,24,31,32,33,34,35,36,55,56,57,47,42,50,48,49,51,52,53,54,43,45,58,44,46,59,60/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s6;s8;s5;s7;;;s2s5;s6;s7s16;s8s14;s13;;;s20;s19;s21;s20;s21;s22;s23;s24;s13;s25;s26;s9s15;s10s16;s12s14s34;s11s17s33;s28;s33;s27;s29;s34;d3;s3s4;s27s31;s28s30;s29s32;s19;s20;s21;s22;s25;s26;s35;s36;s39;s40;s41;s18s30;s23s32;s24s31;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;/rC:-10.9655,5.234,0;-10.5292,4.3325,0;-11.9558,5.0953,0;-11.2502,3.6372,0;-8.8003,5.0382,0;-7.0552,2.0088,0;-5.3142,4.0279,0;-4.4456,.517,0;-7.9305,2.5168,0;-5.3195,1.0147,0;-7.9249,5.5421,0;-4.4446,3.5241,0;-.8675,.4975,0;-3.5777,2.0203,0;-8.8064,4.0253,0;-6.1851,2.5164,0;-6.1849,3.5265,0;-3.5748,1.0198,0;;9.7581,.4838,0;5.3113,.9776,0;9.7698,-.5161,0;.8675,.4975,0;5.3172,-.0224,0;8.8891,.9787,0;4.4452,1.4776,0;8.9038,-1.0264,0;.8675,1.5027,0;4.4481,-.5276,0;-.8675,1.5027,0;8.023,.4684,0;3.5762,.9724,0;-7.9303,3.5269,0;-5.3136,2.0203,0;-4.4433,2.5242,0;-7.055,4.0308,0;1.2132,2.441,0;-7.9329,4.5269,0;7.7961,-2.3812,0;3.3325,-1.8759,0;-4.4487,1.5183,0;-12.6479,5.817,0;-12.1359,4.1112,0;8.026,-.5367,0;0,2.0104,0;3.5732,-.0327,0;1.1236,-1.3417,0;10.3437,2.1329,0;5.9065,2.6233,0;11.4899,-.1937,0;7.7537,2.3104,0;3.3177,2.8159,0;-5.31,3.0231,0;-5.8157,5.2664,0;7.1631,-3.1554,0;2.695,-2.6463,0;-3.5838,1.0163,0;-1.852,1.3271,0;2.5912,.7997,0;7.0391,.2899,0;-10.73,5.675,0;-11.5306,3.2233,0;-10.8676,3.3153,0;-9.2931,4.9535,0;-8.97,5.5085,0;-6.7329,1.6265,0;-7.3766,1.6258,0;-5.6351,4.4113,0;-4.9923,4.4105,0;-4.1235,.1346,0;-4.7655,.1327,0;-8.1023,2.0472,0;-8.4229,2.604,0;-5.4895,.5445,0;-5.8117,1.1025,0;-8.1744,5.9755,0;-7.4916,5.7916,0;-4.2733,3.9939,0;-3.9522,3.4375,0;-1.0376,.0273,0;-1.36,.5838,0;-3.4061,2.4899,0;-3.0852,1.9339,0;-8.9764,3.5551,0;-6.6186,2.7654,0;-6.6182,3.2769,0;-3.4033,.5502,0;-.321,-.3833,0;10.2513,.4018,0;5.804,.8927,0;9.9454,-.9843,0;1.0376,.0273,0;5.49,-.4915,0;9.2078,1.3639,0;4.7662,1.8609,0;9.2293,-1.4059,0;1.3597,1.4149,0;4.7714,-.909,0;-1.0404,1.9719,0;7.8488,.9371,0;3.4047,1.4421,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-8.4329,4.5256,0;-7.4329,4.5282,0;-7.9341,5.0269,0;8.1832,-2.6977,0;7.409,-2.0648,0;3.7178,-2.1946,0;2.9473,-1.5571,0;-4.6997,1.0859,0;-4.1977,1.9507,0;.9521,-1.8113,0;10.8354,2.2236,0;6.3988,2.7111,0;11.8154,-.5732,0;7.921,2.7816,0;3.4877,3.2861,0;-5.7427,2.7725,0;-5.9443,5.7495,0;7.3401,-3.6231,0;2.8693,-3.115,0;-3.5849,.5163,0;
Duplicates	ChEBI194031_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194031_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194031_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194031_s0.sdf