CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192838 (2535282)

Formula C₃₄H₄₆O₁₂

MW 646.73

InChIKey OMBKFFJAPGUJTA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.27

logP 1.2529

PSA 203.44

MR 162.617

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -522.72696

PM7_Total_Energy_ev -8342.13524

PM7_Electronic_Energy_ev -93091.60527

PM7_Dipole_Debye 1.77888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.707

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 563.59

PM7_COSMO_Volue_cubic_ang 749.43

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 9.707

PM7_Energy_Gap_ev 9.162

PM7_Global_Hardness_ev 4.581

PM7_Global_Softness_ev 0.21829294913774286

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -1.14525

PM7_Electrophilicity_ev 2.867919231608819

OPENEYE_Name [(3~{S},8~{S},9~{R},10~{R},12~{R},13~{S},14~{R},17~{S})-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OC2CC3C4(C(=CCC3(C5(C2(C(CC5)(C(=O)C)O)C)O)O)CC(CC4)OC6C(C(C(C(O6)C)O)O)O)C)O

Canonical_SMILES O[C@H]1[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccc(cc3)O)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@H]([C@@H]([C@H]1O)O)C

InChI 1/C34H46O12/c1-17-25(37)26(38)27(39)29(44-17)45-22-10-11-30(3)20(15-22)9-12-33(42)23(30)16-24(46-28(40)19-5-7-21(36)8-6-19)31(4)32(41,18(2)35)13-14-34(31,33)43/h5-9,17,22-27,29,36-39,41-43H,10-16H2,1-4H3

InChI_3D 1S/C34H46O12/c1-17-25(37)26(38)27(39)29(44-17)45-22-10-11-30(3)20(15-22)9-12-33(42)23(30)16-24(46-28(40)19-5-7-21(36)8-6-19)31(4)32(41,18(2)35)13-14-34(31,33)43/h5-9,17,22-27,29,36-39,41-43H,10-16H2,1-4H3/t17-,22-,23+,24+,25-,26+,27+,29-,30-,31+,32+,33-,34+/m0/s1

AuxInfo 1/0/N:32,31,33,34,1,2,3,4,7,13,14,11,15,16,12,17,24,10,5,8,6,19,18,20,22,21,23,9,25,26,28,27,29,30,36,38,40,39,41,35,42,43,44,37,46,45/E:(5,6)(7,8)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;;s7;s8;;s13;;s15;;s17;s12s13;s17;;s21;s21;s22;s23;s8s14s18;s10s15;s20s27;s11s18;s16s28s29;s10;s24;s26;s28;d9;d10;s24s25;s6;s21;s22;s23;s27;s29;s30;s9s20;s19s25;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s38;s39;s40;s41;s42;s43;s44;/rC:4.4999,10.9906,0;4.8005,9.2818,0;5.4899,11.1647,0;5.7905,9.4559,0;4.1602,10.05,0;6.1402,10.3983,0;-.4945,5.3792,0;.4897,5.2024,0;3.1753,9.8768,0;-.2218,11.5112,0;-.8377,6.3237,0;.8338,4.2617,0;2.4661,4.8522,0;2.1296,5.7998,0;-1.2202,9.9331,0;-1.87,9.1597,0;1.4557,7.6831,0;.8033,6.9157,0;1.8182,4.0831,0;1.1094,8.6341,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1386,5.9706,0;-.222,9.7612,0;.1149,8.8112,0;-.1912,7.0929,0;-.5349,8.038,0;.6442,12.0111,0;-1.4725,3.1448,0;1.4809,5.031,0;-.8692,8.9893,0;2.5329,10.6431,0;-1.0878,12.0113,0;0,2.0104,0;7.1251,10.5715,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.5027,10.0579,0;.4524,7.8583,0;-1.9689,7.0348,0;2.8329,8.9372,0;1.2132,2.441,0;4.1781,11.3733,0;4.6286,8.8123,0;5.6597,11.635,0;6.1106,9.0718,0;-.8166,4.9967,0;-1.1588,6.707,0;-1.2709,6.074,0;.3413,4.1752,0;.8324,3.7617,0;2.786,4.4679,0;2.9006,5.0996,0;2.6224,5.8847,0;2.1296,6.2998,0;-1.0503,10.4033,0;-1.6534,10.1827,0;-2.2528,9.4814,0;-2.1916,8.7769,0;1.7755,7.2987,0;1.8892,7.9322,0;.48,6.5342,0;2.2505,3.8319,0;1.1099,9.1341,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;.3943,12.4442,0;.8942,11.5781,0;1.0773,12.2611,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.0112,4.8598,0;1.9507,5.2021,0;1.6521,4.5612,0;-.9582,8.4973,0;-.7801,9.4813,0;-1.3612,9.0783,0;7.2963,11.0413,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;1.8225,9.6735,0;.2819,8.3283,0;-2.4219,7.2463,0;

Duplicates CHEMBL5192838

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192838.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192838.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192838.sdf

Formula	C₃₄H₄₆O₁₂
MW	646.73
InChIKey	OMBKFFJAPGUJTA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.27
logP	1.2529
PSA	203.44
MR	162.617
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-522.72696
PM7_Total_Energy_ev	-8342.13524
PM7_Electronic_Energy_ev	-93091.60527
PM7_Dipole_Debye	1.77888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.707
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	563.59
PM7_COSMO_Volue_cubic_ang	749.43
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	9.707
PM7_Energy_Gap_ev	9.162
PM7_Global_Hardness_ev	4.581
PM7_Global_Softness_ev	0.21829294913774286
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-1.14525
PM7_Electrophilicity_ev	2.867919231608819
OPENEYE_Name	[(3~{S},8~{S},9~{R},10~{R},12~{R},13~{S},14~{R},17~{S})-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OC2CC3C4(C(=CCC3(C5(C2(C(CC5)(C(=O)C)O)C)O)O)CC(CC4)OC6C(C(C(C(O6)C)O)O)O)C)O
Canonical_SMILES	O[C@H]1[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccc(cc3)O)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@H]([C@@H]([C@H]1O)O)C
InChI	1/C34H46O12/c1-17-25(37)26(38)27(39)29(44-17)45-22-10-11-30(3)20(15-22)9-12-33(42)23(30)16-24(46-28(40)19-5-7-21(36)8-6-19)31(4)32(41,18(2)35)13-14-34(31,33)43/h5-9,17,22-27,29,36-39,41-43H,10-16H2,1-4H3
InChI_3D	1S/C34H46O12/c1-17-25(37)26(38)27(39)29(44-17)45-22-10-11-30(3)20(15-22)9-12-33(42)23(30)16-24(46-28(40)19-5-7-21(36)8-6-19)31(4)32(41,18(2)35)13-14-34(31,33)43/h5-9,17,22-27,29,36-39,41-43H,10-16H2,1-4H3/t17-,22-,23+,24+,25-,26+,27+,29-,30-,31+,32+,33-,34+/m0/s1
AuxInfo	1/0/N:32,31,33,34,1,2,3,4,7,13,14,11,15,16,12,17,24,10,5,8,6,19,18,20,22,21,23,9,25,26,28,27,29,30,36,38,40,39,41,35,42,43,44,37,46,45/E:(5,6)(7,8)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;;s7;s8;;s13;;s15;;s17;s12s13;s17;;s21;s21;s22;s23;s8s14s18;s10s15;s20s27;s11s18;s16s28s29;s10;s24;s26;s28;d9;d10;s24s25;s6;s21;s22;s23;s27;s29;s30;s9s20;s19s25;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s38;s39;s40;s41;s42;s43;s44;/rC:4.4999,10.9906,0;4.8005,9.2818,0;5.4899,11.1647,0;5.7905,9.4559,0;4.1602,10.05,0;6.1402,10.3983,0;-.4945,5.3792,0;.4897,5.2024,0;3.1753,9.8768,0;-.2218,11.5112,0;-.8377,6.3237,0;.8338,4.2617,0;2.4661,4.8522,0;2.1296,5.7998,0;-1.2202,9.9331,0;-1.87,9.1597,0;1.4557,7.6831,0;.8033,6.9157,0;1.8182,4.0831,0;1.1094,8.6341,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1386,5.9706,0;-.222,9.7612,0;.1149,8.8112,0;-.1912,7.0929,0;-.5349,8.038,0;.6442,12.0111,0;-1.4725,3.1448,0;1.4809,5.031,0;-.8692,8.9893,0;2.5329,10.6431,0;-1.0878,12.0113,0;0,2.0104,0;7.1251,10.5715,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.5027,10.0579,0;.4524,7.8583,0;-1.9689,7.0348,0;2.8329,8.9372,0;1.2132,2.441,0;4.1781,11.3733,0;4.6286,8.8123,0;5.6597,11.635,0;6.1106,9.0718,0;-.8166,4.9967,0;-1.1588,6.707,0;-1.2709,6.074,0;.3413,4.1752,0;.8324,3.7617,0;2.786,4.4679,0;2.9006,5.0996,0;2.6224,5.8847,0;2.1296,6.2998,0;-1.0503,10.4033,0;-1.6534,10.1827,0;-2.2528,9.4814,0;-2.1916,8.7769,0;1.7755,7.2987,0;1.8892,7.9322,0;.48,6.5342,0;2.2505,3.8319,0;1.1099,9.1341,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;.3943,12.4442,0;.8942,11.5781,0;1.0773,12.2611,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.0112,4.8598,0;1.9507,5.2021,0;1.6521,4.5612,0;-.9582,8.4973,0;-.7801,9.4813,0;-1.3612,9.0783,0;7.2963,11.0413,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;1.8225,9.6735,0;.2819,8.3283,0;-2.4219,7.2463,0;
Duplicates	CHEMBL5192838
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192838.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192838.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192838.sdf