CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193624 (2536132)

Formula C₃₇H₅₄O₁₂

MW 690.83

InChIKey NMORYAUGQCEDRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 107

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.19

logP 3.6181

PSA 175.12

MR 177.759

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -557.58632

PM7_Total_Energy_ev -8819.55559

PM7_Electronic_Energy_ev -101939.36655

PM7_Dipole_Debye 3.72215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.63

PM7_LUMO_Energy_ev 0.197

PM7_COSMO_Area_square_ang 639.64

PM7_COSMO_Volue_cubic_ang 838.57

PM7_Electron_Affinity_ev -0.197

PM7_Ionization_Energy_ev 9.63

PM7_Energy_Gap_ev 9.827

PM7_Global_Hardness_ev 4.9135

PM7_Global_Softness_ev 0.20352091177368475

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -1.228375

PM7_Electrophilicity_ev 2.2636992215325127

OPENEYE_Name [(3~{S},8~{S},9~{R},10~{R},12~{R},13~{S},14~{R},17~{S})-17-acetyl-3-[(2~{S},4~{S},5~{R})-4,5-diacetoxytetrahydropyran-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (~{E})-3,4-dimethylpent-2-enoate

SMILES C1=C2CC(CCC2(C3CC(C4(C(CCC4(C3(C1)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)OC5CC(C(CO5)OC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@H]1C[C@@H](OC[C@H]1OC(=O)C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)/C=C(/C(C)C)C)[C@]2([C@]3(O)CC[C@@]2(O)C(=O)C)C)O)C1)C

InChI 1/C37H54O12/c1-20(2)21(3)15-31(41)49-30-18-29-33(7)11-10-26(48-32-17-27(46-23(5)39)28(19-45-32)47-24(6)40)16-25(33)9-12-36(29,43)37(44)14-13-35(42,22(4)38)34(30,37)8/h9,15,20,26-30,32,42-44H,10-14,16-19H2,1-8H3

InChI_3D 1S/C37H54O12/c1-20(2)21(3)15-31(41)49-30-18-29-33(7)11-10-26(48-32-17-27(46-23(5)39)28(19-45-32)47-24(6)40)16-25(33)9-12-36(29,43)37(44)14-13-35(42,22(4)38)34(30,37)8/h9,15,20,26-30,32,42-44H,10-14,16-19H2,1-8H3/b21-15+/t26-,27-,28+,29+,30+,32-,33-,34+,35+,36-,37+/m0/s1

AuxInfo 1/0/N:35,36,29,30,31,32,33,34,1,11,12,9,13,14,3,10,16,15,17,37,4,6,7,8,2,19,21,22,18,20,5,23,24,26,25,27,28,39,40,41,38,43,44,45,42,47,48,49,46/E:(1,2)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;;;;s1;s2;;s11;;s13;;;;s15;s10s11;s15;s16;s17s21;s16;s2s12s18;s6s13;s20s25;s9s18;s14s26s27;s4;s6;s7;s8;s24;s26;;;s4s35s36;d5;d6;d7;d8;s17s23;s25;s27;s28;s5s20;s7s21;s8s22;s19s23;s1;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s43;s44;s45;/rC:-3.7063,3.6558,0;-3.705,2.6559,0;-8.8642,.598,0;-9.8493,.4259,0;-8.5207,1.5372,0;-9.7909,4.4642,0;.2991,-1.706,0;2.4945,-.0965,0;-4.5759,4.1596,0;-2.8394,2.152,0;-3.7073,.6487,0;-4.5811,1.1464,0;-8.062,5.1699,0;-7.1866,5.6738,0;-6.3168,2.1405,0;-.8675,.4975,0;.8675,1.5027,0;-5.4467,2.648,0;-2.8364,1.1515,0;-7.1922,2.6484,0;;.8675,.4975,0;-.8675,1.5027,0;-4.5752,2.152,0;-8.0681,4.157,0;-7.192,3.6586,0;-5.4466,3.6582,0;-6.3166,4.1625,0;-10.4909,1.1929,0;-10.4351,3.6993,0;.9412,-2.4727,0;3.4795,.0762,0;-3.7103,1.65,0;-7.1945,4.6586,0;-11.1319,-.1698,0;-9.2536,-.8568,0;-10.1928,-.5133,0;-9.1624,2.3042,0;-10.1312,5.4045,0;-.6859,-1.8787,0;2.1516,-1.0358,0;0,2.0104,0;-8.408,3.2166,0;-6.3131,3.159,0;-5.0773,5.3981,0;-7.5357,1.7093,0;.642,-.7667,0;1.8525,.6702,0;-1.852,1.3271,0;-3.2732,3.9058,0;-8.5434,.2145,0;-4.8968,4.543,0;-4.254,4.5422,0;-2.6677,2.6216,0;-2.3469,2.0656,0;-3.3851,.2663,0;-4.0272,.2644,0;-4.7512,.6762,0;-5.0733,1.2342,0;-8.5548,5.0852,0;-8.2317,5.6402,0;-7.436,6.1071,0;-6.7532,5.9232,0;-5.9946,1.7582,0;-6.6382,1.7575,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.0145,2.8993,0;-2.665,.6819,0;-7.6845,2.7357,0;-.321,-.3833,0;1.0376,.0273,0;-1.0404,1.9719,0;-10.1074,1.5137,0;-10.8744,.8721,0;-10.8117,1.5764,0;-10.0527,3.3772,0;-10.8175,4.0214,0;-10.7572,3.3169,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-3.4593,2.0824,0;-3.9613,1.2175,0;-3.2779,1.399,0;-7.6945,4.6573,0;-6.6945,4.6599,0;-7.1958,5.1586,0;-10.9602,.2997,0;-11.3037,-.6394,0;-11.6015,.0019,0;-9.4253,-1.3264,0;-9.0819,-.3872,0;-8.784,-1.0285,0;-10.3645,-.9829,0;-8.0857,2.8343,0;-6.7459,3.4094,0;-5.206,5.8812,0;

Duplicates CHEMBL5193624

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193624.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193624.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193624.sdf

Formula	C₃₇H₅₄O₁₂
MW	690.83
InChIKey	NMORYAUGQCEDRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	107
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.19
logP	3.6181
PSA	175.12
MR	177.759
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-557.58632
PM7_Total_Energy_ev	-8819.55559
PM7_Electronic_Energy_ev	-101939.36655
PM7_Dipole_Debye	3.72215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.63
PM7_LUMO_Energy_ev	0.197
PM7_COSMO_Area_square_ang	639.64
PM7_COSMO_Volue_cubic_ang	838.57
PM7_Electron_Affinity_ev	-0.197
PM7_Ionization_Energy_ev	9.63
PM7_Energy_Gap_ev	9.827
PM7_Global_Hardness_ev	4.9135
PM7_Global_Softness_ev	0.20352091177368475
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-1.228375
PM7_Electrophilicity_ev	2.2636992215325127
OPENEYE_Name	[(3~{S},8~{S},9~{R},10~{R},12~{R},13~{S},14~{R},17~{S})-17-acetyl-3-[(2~{S},4~{S},5~{R})-4,5-diacetoxytetrahydropyran-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (~{E})-3,4-dimethylpent-2-enoate
SMILES	C1=C2CC(CCC2(C3CC(C4(C(CCC4(C3(C1)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)OC5CC(C(CO5)OC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@@H](OC[C@H]1OC(=O)C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)/C=C(/C(C)C)C)[C@]2([C@]3(O)CC[C@@]2(O)C(=O)C)C)O)C1)C
InChI	1/C37H54O12/c1-20(2)21(3)15-31(41)49-30-18-29-33(7)11-10-26(48-32-17-27(46-23(5)39)28(19-45-32)47-24(6)40)16-25(33)9-12-36(29,43)37(44)14-13-35(42,22(4)38)34(30,37)8/h9,15,20,26-30,32,42-44H,10-14,16-19H2,1-8H3
InChI_3D	1S/C37H54O12/c1-20(2)21(3)15-31(41)49-30-18-29-33(7)11-10-26(48-32-17-27(46-23(5)39)28(19-45-32)47-24(6)40)16-25(33)9-12-36(29,43)37(44)14-13-35(42,22(4)38)34(30,37)8/h9,15,20,26-30,32,42-44H,10-14,16-19H2,1-8H3/b21-15+/t26-,27-,28+,29+,30+,32-,33-,34+,35+,36-,37+/m0/s1
AuxInfo	1/0/N:35,36,29,30,31,32,33,34,1,11,12,9,13,14,3,10,16,15,17,37,4,6,7,8,2,19,21,22,18,20,5,23,24,26,25,27,28,39,40,41,38,43,44,45,42,47,48,49,46/E:(1,2)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;;;;s1;s2;;s11;;s13;;;;s15;s10s11;s15;s16;s17s21;s16;s2s12s18;s6s13;s20s25;s9s18;s14s26s27;s4;s6;s7;s8;s24;s26;;;s4s35s36;d5;d6;d7;d8;s17s23;s25;s27;s28;s5s20;s7s21;s8s22;s19s23;s1;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s43;s44;s45;/rC:-3.7063,3.6558,0;-3.705,2.6559,0;-8.8642,.598,0;-9.8493,.4259,0;-8.5207,1.5372,0;-9.7909,4.4642,0;.2991,-1.706,0;2.4945,-.0965,0;-4.5759,4.1596,0;-2.8394,2.152,0;-3.7073,.6487,0;-4.5811,1.1464,0;-8.062,5.1699,0;-7.1866,5.6738,0;-6.3168,2.1405,0;-.8675,.4975,0;.8675,1.5027,0;-5.4467,2.648,0;-2.8364,1.1515,0;-7.1922,2.6484,0;;.8675,.4975,0;-.8675,1.5027,0;-4.5752,2.152,0;-8.0681,4.157,0;-7.192,3.6586,0;-5.4466,3.6582,0;-6.3166,4.1625,0;-10.4909,1.1929,0;-10.4351,3.6993,0;.9412,-2.4727,0;3.4795,.0762,0;-3.7103,1.65,0;-7.1945,4.6586,0;-11.1319,-.1698,0;-9.2536,-.8568,0;-10.1928,-.5133,0;-9.1624,2.3042,0;-10.1312,5.4045,0;-.6859,-1.8787,0;2.1516,-1.0358,0;0,2.0104,0;-8.408,3.2166,0;-6.3131,3.159,0;-5.0773,5.3981,0;-7.5357,1.7093,0;.642,-.7667,0;1.8525,.6702,0;-1.852,1.3271,0;-3.2732,3.9058,0;-8.5434,.2145,0;-4.8968,4.543,0;-4.254,4.5422,0;-2.6677,2.6216,0;-2.3469,2.0656,0;-3.3851,.2663,0;-4.0272,.2644,0;-4.7512,.6762,0;-5.0733,1.2342,0;-8.5548,5.0852,0;-8.2317,5.6402,0;-7.436,6.1071,0;-6.7532,5.9232,0;-5.9946,1.7582,0;-6.6382,1.7575,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.0145,2.8993,0;-2.665,.6819,0;-7.6845,2.7357,0;-.321,-.3833,0;1.0376,.0273,0;-1.0404,1.9719,0;-10.1074,1.5137,0;-10.8744,.8721,0;-10.8117,1.5764,0;-10.0527,3.3772,0;-10.8175,4.0214,0;-10.7572,3.3169,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-3.4593,2.0824,0;-3.9613,1.2175,0;-3.2779,1.399,0;-7.6945,4.6573,0;-6.6945,4.6599,0;-7.1958,5.1586,0;-10.9602,.2997,0;-11.3037,-.6394,0;-11.6015,.0019,0;-9.4253,-1.3264,0;-9.0819,-.3872,0;-8.784,-1.0285,0;-10.3645,-.9829,0;-8.0857,2.8343,0;-6.7459,3.4094,0;-5.206,5.8812,0;
Duplicates	CHEMBL5193624
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193624.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193624.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193624.sdf