CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109000_s0 (9643)

Formula C₃₆H₅₆N₂O₂

MW 548.85

InChIKey JWZUBZKPGHSMQK-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 9.73

logP 9.2577

PSA 61.36

MR 167.854

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.6197

PM7_Total_Energy_ev -6140.48558

PM7_Electronic_Energy_ev -74324.79604

PM7_Dipole_Debye 4.25306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.983

PM7_LUMO_Energy_ev 0.558

PM7_COSMO_Area_square_ang 528.49

PM7_COSMO_Volue_cubic_ang 720.91

PM7_Electron_Affinity_ev -0.558

PM7_Ionization_Energy_ev 7.983

PM7_Energy_Gap_ev 8.541

PM7_Global_Hardness_ev 4.2705

PM7_Global_Softness_ev 0.23416461772626157

PM7_Chemical_Potential_ev -3.7125

PM7_Electronigativity_ev 3.7125

PM7_Back_Donation_Energy_ev -1.067625

PM7_Electrophilicity_ev 1.61370521601686

OPENEYE_Name (1~{S},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-(2-phenylhydrazino)-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid

SMILES c1ccc(cc1)NNC2CCC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C(C)C)C

Canonical_SMILES CC([C@@H]1CC[C@@]2([C@@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)NNc1ccccc1)C(=O)O)C

InChI 1/C36H56N2O2/c1-23(2)25-15-20-36(31(39)40)22-21-34(6)26(30(25)36)13-14-28-33(5)18-17-29(38-37-24-11-9-8-10-12-24)32(3,4)27(33)16-19-35(28,34)7/h8-12,23,25-30,37-38H,13-22H2,1-7H3,(H,39,40)/f/h39H

InChI_3D 1S/C36H56N2O2/c1-23(2)25-15-20-36(31(39)40)22-21-34(6)26(30(25)36)13-14-28-33(5)18-17-29(38-37-24-11-9-8-10-12-24)32(3,4)27(33)16-19-35(28,34)7/h8-12,23,25-30,37-38H,13-22H2,1-7H3,(H,39,40)/t25-,26+,27-,28+,29-,30-,33-,34+,35+,36+/m0/s1

AuxInfo 1/1/N:34,35,32,33,30,29,31,1,2,3,4,5,8,9,11,10,12,16,15,13,17,14,36,6,22,18,20,19,23,21,7,28,26,25,27,24,37,38,39,40/E:(1,2)(3,4)(9,10)(11,12)(39,40)/F:34,35,32,33,30,29,31,1,2,3,4,5,8,9,11,10,12,16,15,13,17,14,36,6,22,18,20,19,23,21,7,28,26,25,27,24,37,38,40,39/E:(1,2)(3,4)(9,10)(11,12)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;;s11;;s10;s12;s14;s8;s9;s10;s18;s11s21;s12;s7s13s14s21;s17s18;s16s19s20;s15s19s25;s20s23;s25;s26;s27;s28;s28;;;s22s34s35;s6;s23s37;d7;s7;s1;s2;s3;s4;s5;s8;s8;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;s37;s38;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.2253,11.7444,0;-2.6899,7.4009,0;-2.0471,6.6349,0;.9073,7.1558,0;-4.2657,10.1028,0;-.1188,4.3368,0;-3.4367,10.662,0;-1.6639,10.22,0;.2645,7.9219,0;-.7616,5.1028,0;-1.0211,9.454,0;-2.3479,8.3406,0;-1.0623,6.8085,0;.5653,6.2161,0;-2.9907,9.1067,0;-3.9901,9.1416,0;.866,4.5104,0;-2.6487,10.0464,0;-1.3631,8.5143,0;-.4196,6.0425,0;-.7203,7.7482,0;1.208,5.4501,0;-1.7051,7.5746,0;.2232,5.2764,0;-.0775,6.9822,0;2.7236,4.5751,0;2.3329,6.7907,0;-5.5399,7.8529,0;-6.6983,8.664,0;-5.7135,8.8377,0;0,3.0104,0;.866,3.5104,0;-2.9447,12.439,0;-1.2641,12.02,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1229,7.6509,0;-3.0113,7.0179,0;-2.4802,6.3849,0;-1.8761,6.165,0;1.3403,6.9058,0;1.2287,7.5388,0;-4.5005,10.5443,0;-4.7293,9.9155,0;-.5518,4.0868,0;.0522,3.8669,0;-3.0894,11.0217,0;-3.7581,11.045,0;-1.2309,10.47,0;-1.8349,10.6899,0;.6975,8.1719,0;.0935,8.3917,0;-1.1946,5.3528,0;-1.083,4.7198,0;-.5881,9.204,0;-.6997,9.837,0;-2.1769,8.8105,0;-1.2333,6.3387,0;.3942,5.7463,0;-3.2099,8.6573,0;-3.9552,8.6428,0;1.3584,4.4236,0;-2.175,7.7456,0;-1.2353,7.4036,0;-1.8761,7.1047,0;-.1598,4.9551,0;.6063,5.5978,0;.5446,4.8934,0;.3055,7.3036,0;-.4606,6.6608,0;.2439,6.5992,0;2.4736,4.1421,0;2.9736,5.0081,0;3.1566,4.3251,0;2.7159,6.4693,0;2.6543,7.1737,0;1.9499,7.1121,0;-6.0323,7.7661,0;-5.0475,7.9397,0;-5.453,7.3605,0;-6.7851,9.1564,0;-6.6115,8.1716,0;-7.1907,8.5772,0;-5.8003,9.3301,0;-.433,3.2604,0;1.299,3.2604,0;-1.1431,12.5052,0;

Duplicates CHEMBL109000_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109000_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109000_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109000_s0.sdf

Formula	C₃₆H₅₆N₂O₂
MW	548.85
InChIKey	JWZUBZKPGHSMQK-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	9.73
logP	9.2577
PSA	61.36
MR	167.854
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.6197
PM7_Total_Energy_ev	-6140.48558
PM7_Electronic_Energy_ev	-74324.79604
PM7_Dipole_Debye	4.25306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.983
PM7_LUMO_Energy_ev	0.558
PM7_COSMO_Area_square_ang	528.49
PM7_COSMO_Volue_cubic_ang	720.91
PM7_Electron_Affinity_ev	-0.558
PM7_Ionization_Energy_ev	7.983
PM7_Energy_Gap_ev	8.541
PM7_Global_Hardness_ev	4.2705
PM7_Global_Softness_ev	0.23416461772626157
PM7_Chemical_Potential_ev	-3.7125
PM7_Electronigativity_ev	3.7125
PM7_Back_Donation_Energy_ev	-1.067625
PM7_Electrophilicity_ev	1.61370521601686
OPENEYE_Name	(1~{S},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-(2-phenylhydrazino)-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid
SMILES	c1ccc(cc1)NNC2CCC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C(C)C)C
Canonical_SMILES	CC([C@@H]1CC[C@@]2([C@@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)NNc1ccccc1)C(=O)O)C
InChI	1/C36H56N2O2/c1-23(2)25-15-20-36(31(39)40)22-21-34(6)26(30(25)36)13-14-28-33(5)18-17-29(38-37-24-11-9-8-10-12-24)32(3,4)27(33)16-19-35(28,34)7/h8-12,23,25-30,37-38H,13-22H2,1-7H3,(H,39,40)/f/h39H
InChI_3D	1S/C36H56N2O2/c1-23(2)25-15-20-36(31(39)40)22-21-34(6)26(30(25)36)13-14-28-33(5)18-17-29(38-37-24-11-9-8-10-12-24)32(3,4)27(33)16-19-35(28,34)7/h8-12,23,25-30,37-38H,13-22H2,1-7H3,(H,39,40)/t25-,26+,27-,28+,29-,30-,33-,34+,35+,36+/m0/s1
AuxInfo	1/1/N:34,35,32,33,30,29,31,1,2,3,4,5,8,9,11,10,12,16,15,13,17,14,36,6,22,18,20,19,23,21,7,28,26,25,27,24,37,38,39,40/E:(1,2)(3,4)(9,10)(11,12)(39,40)/F:34,35,32,33,30,29,31,1,2,3,4,5,8,9,11,10,12,16,15,13,17,14,36,6,22,18,20,19,23,21,7,28,26,25,27,24,37,38,40,39/E:(1,2)(3,4)(9,10)(11,12)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;;s11;;s10;s12;s14;s8;s9;s10;s18;s11s21;s12;s7s13s14s21;s17s18;s16s19s20;s15s19s25;s20s23;s25;s26;s27;s28;s28;;;s22s34s35;s6;s23s37;d7;s7;s1;s2;s3;s4;s5;s8;s8;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;s37;s38;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.2253,11.7444,0;-2.6899,7.4009,0;-2.0471,6.6349,0;.9073,7.1558,0;-4.2657,10.1028,0;-.1188,4.3368,0;-3.4367,10.662,0;-1.6639,10.22,0;.2645,7.9219,0;-.7616,5.1028,0;-1.0211,9.454,0;-2.3479,8.3406,0;-1.0623,6.8085,0;.5653,6.2161,0;-2.9907,9.1067,0;-3.9901,9.1416,0;.866,4.5104,0;-2.6487,10.0464,0;-1.3631,8.5143,0;-.4196,6.0425,0;-.7203,7.7482,0;1.208,5.4501,0;-1.7051,7.5746,0;.2232,5.2764,0;-.0775,6.9822,0;2.7236,4.5751,0;2.3329,6.7907,0;-5.5399,7.8529,0;-6.6983,8.664,0;-5.7135,8.8377,0;0,3.0104,0;.866,3.5104,0;-2.9447,12.439,0;-1.2641,12.02,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1229,7.6509,0;-3.0113,7.0179,0;-2.4802,6.3849,0;-1.8761,6.165,0;1.3403,6.9058,0;1.2287,7.5388,0;-4.5005,10.5443,0;-4.7293,9.9155,0;-.5518,4.0868,0;.0522,3.8669,0;-3.0894,11.0217,0;-3.7581,11.045,0;-1.2309,10.47,0;-1.8349,10.6899,0;.6975,8.1719,0;.0935,8.3917,0;-1.1946,5.3528,0;-1.083,4.7198,0;-.5881,9.204,0;-.6997,9.837,0;-2.1769,8.8105,0;-1.2333,6.3387,0;.3942,5.7463,0;-3.2099,8.6573,0;-3.9552,8.6428,0;1.3584,4.4236,0;-2.175,7.7456,0;-1.2353,7.4036,0;-1.8761,7.1047,0;-.1598,4.9551,0;.6063,5.5978,0;.5446,4.8934,0;.3055,7.3036,0;-.4606,6.6608,0;.2439,6.5992,0;2.4736,4.1421,0;2.9736,5.0081,0;3.1566,4.3251,0;2.7159,6.4693,0;2.6543,7.1737,0;1.9499,7.1121,0;-6.0323,7.7661,0;-5.0475,7.9397,0;-5.453,7.3605,0;-6.7851,9.1564,0;-6.6115,8.1716,0;-7.1907,8.5772,0;-5.8003,9.3301,0;-.433,3.2604,0;1.299,3.2604,0;-1.1431,12.5052,0;
Duplicates	CHEMBL109000_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109000_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109000_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109000_s0.sdf