CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109921 (10699)

Formula C₃₃H₃₇N₃O₃

MW 523.67

InChIKey VSYNLPAHAJWVSF-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 82

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.82

logP 5.5975

PSA 75.43

MR 154.567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.63421

PM7_Total_Energy_ev -5997.64843

PM7_Electronic_Energy_ev -62200.35211

PM7_Dipole_Debye 5.96343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev 0.111

PM7_COSMO_Area_square_ang 514.63

PM7_COSMO_Volue_cubic_ang 643.2

PM7_Electron_Affinity_ev -0.111

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 9.297

PM7_Global_Hardness_ev 4.6485

PM7_Global_Softness_ev 0.21512315800795956

PM7_Chemical_Potential_ev -4.5375

PM7_Electronigativity_ev 4.5375

PM7_Back_Donation_Energy_ev -1.162125

PM7_Electrophilicity_ev 2.214575266214908

OPENEYE_Name (6~{S})-1-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)CCC56CC7CC(C5)CC(C7)C6)CC3C(=O)O

Canonical_SMILES OC(=O)[C@@H]1Cc2n(CC[C@]34C[C@H]5C[C@@H](C4)C[C@@H](C3)C5)cnc2CN1C(=O)C(c1ccccc1)c1ccccc1

InChI 1/C33H37N3O3/c37-31(30(25-7-3-1-4-8-25)26-9-5-2-6-10-26)36-20-27-28(16-29(36)32(38)39)35(21-34-27)12-11-33-17-22-13-23(18-33)15-24(14-22)19-33/h1-10,21-24,29-30H,11-20H2,(H,38,39)/f/h38H

InChI_3D 1S/C33H37N3O3/c37-31(30(25-7-3-1-4-8-25)26-9-5-2-6-10-26)36-20-27-28(16-29(36)32(38)39)35(21-34-27)12-11-33-17-22-13-23(18-33)15-24(14-22)19-33/h1-10,21-24,29-30H,11-20H2,(H,38,39)/t22-,23+,24-,29-,33+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,31,32,20,21,22,19,23,24,25,18,11,27,28,29,12,13,14,15,26,33,17,16,30,34,35,36,38,37,39/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14,15)(17,18,19)(22,23,24)(25,26)(38,39)/F:1,2,3,4,5,6,7,8,9,10,31,32,20,21,22,19,23,24,25,18,11,27,28,29,12,13,14,15,26,33,17,16,30,34,35,36,38,39,37/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14,15)(17,18,19)(22,23,24)(25,26)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d14;;;s14;s15;;;;;;;s16s19;s20s21s23;s20s22s24;s21s22s25;s23s24s25;s30;s31;s12s13s17;d11s14;s11s15s32;s17s18s26;d16;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s31;s32;s32;s33;s39;/rC:-.8586,-6.2674,0;-4.6243,-2.5123,0;.0082,-5.7687,0;-1.7268,-5.7711,0;-4.1256,-3.3791,0;-4.128,-1.6441,0;.0067,-4.7635,0;-1.7283,-4.7659,0;-3.1204,-3.3777,0;-3.1228,-1.6427,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;5.9932,4.8523,0;4.0485,5.5302,0;4.1202,4.8217,0;4.573,3.7885,0;4.6296,3.2127,0;2.7884,3.8325,0;;4.8897,4.8694,0;4.9243,4.2271,0;3.1034,4.8676,0;3.6209,3.1641,0;3.3119,2.2131,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;-1.5904,1.812,0;-1.732,-1.0082,0;.0349,2.4107,0;-.8579,-6.7674,0;-5.1243,-2.513,0;.4412,-6.0187,0;-2.1591,-6.0224,0;-4.3756,-3.8121,0;-4.3793,-1.2118,0;.4401,-4.5142,0;-2.1624,-4.5178,0;-2.8711,-3.8111,0;-2.8747,-1.2086,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;6.1681,5.3207,0;6.3758,4.5304,0;3.7228,5.9096,0;4.3942,5.8914,0;3.9814,5.302,0;4.5307,5.1072,0;5.073,3.7902,0;4.7169,3.3097,0;5.1222,3.1269,0;4.5986,2.7136,0;2.5273,3.4061,0;2.3323,4.0375,0;-.4922,-.0878,0;5.0568,5.3406,0;5.3187,3.9197,0;2.6986,5.1611,0;3.7874,2.0586,0;2.8364,2.3676,0;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;

Duplicates CHEMBL109921

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109921.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109921.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109921.sdf

Formula	C₃₃H₃₇N₃O₃
MW	523.67
InChIKey	VSYNLPAHAJWVSF-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	82
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.82
logP	5.5975
PSA	75.43
MR	154.567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.63421
PM7_Total_Energy_ev	-5997.64843
PM7_Electronic_Energy_ev	-62200.35211
PM7_Dipole_Debye	5.96343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	0.111
PM7_COSMO_Area_square_ang	514.63
PM7_COSMO_Volue_cubic_ang	643.2
PM7_Electron_Affinity_ev	-0.111
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	9.297
PM7_Global_Hardness_ev	4.6485
PM7_Global_Softness_ev	0.21512315800795956
PM7_Chemical_Potential_ev	-4.5375
PM7_Electronigativity_ev	4.5375
PM7_Back_Donation_Energy_ev	-1.162125
PM7_Electrophilicity_ev	2.214575266214908
OPENEYE_Name	(6~{S})-1-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)CCC56CC7CC(C5)CC(C7)C6)CC3C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1Cc2n(CC[C@]34C[C@H]5C[C@@H](C4)C[C@@H](C3)C5)cnc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChI	1/C33H37N3O3/c37-31(30(25-7-3-1-4-8-25)26-9-5-2-6-10-26)36-20-27-28(16-29(36)32(38)39)35(21-34-27)12-11-33-17-22-13-23(18-33)15-24(14-22)19-33/h1-10,21-24,29-30H,11-20H2,(H,38,39)/f/h38H
InChI_3D	1S/C33H37N3O3/c37-31(30(25-7-3-1-4-8-25)26-9-5-2-6-10-26)36-20-27-28(16-29(36)32(38)39)35(21-34-27)12-11-33-17-22-13-23(18-33)15-24(14-22)19-33/h1-10,21-24,29-30H,11-20H2,(H,38,39)/t22-,23+,24-,29-,33+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,31,32,20,21,22,19,23,24,25,18,11,27,28,29,12,13,14,15,26,33,17,16,30,34,35,36,38,37,39/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14,15)(17,18,19)(22,23,24)(25,26)(38,39)/F:1,2,3,4,5,6,7,8,9,10,31,32,20,21,22,19,23,24,25,18,11,27,28,29,12,13,14,15,26,33,17,16,30,34,35,36,38,39,37/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14,15)(17,18,19)(22,23,24)(25,26)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d14;;;s14;s15;;;;;;;s16s19;s20s21s23;s20s22s24;s21s22s25;s23s24s25;s30;s31;s12s13s17;d11s14;s11s15s32;s17s18s26;d16;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s31;s32;s32;s33;s39;/rC:-.8586,-6.2674,0;-4.6243,-2.5123,0;.0082,-5.7687,0;-1.7268,-5.7711,0;-4.1256,-3.3791,0;-4.128,-1.6441,0;.0067,-4.7635,0;-1.7283,-4.7659,0;-3.1204,-3.3777,0;-3.1228,-1.6427,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;5.9932,4.8523,0;4.0485,5.5302,0;4.1202,4.8217,0;4.573,3.7885,0;4.6296,3.2127,0;2.7884,3.8325,0;;4.8897,4.8694,0;4.9243,4.2271,0;3.1034,4.8676,0;3.6209,3.1641,0;3.3119,2.2131,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;-1.5904,1.812,0;-1.732,-1.0082,0;.0349,2.4107,0;-.8579,-6.7674,0;-5.1243,-2.513,0;.4412,-6.0187,0;-2.1591,-6.0224,0;-4.3756,-3.8121,0;-4.3793,-1.2118,0;.4401,-4.5142,0;-2.1624,-4.5178,0;-2.8711,-3.8111,0;-2.8747,-1.2086,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;6.1681,5.3207,0;6.3758,4.5304,0;3.7228,5.9096,0;4.3942,5.8914,0;3.9814,5.302,0;4.5307,5.1072,0;5.073,3.7902,0;4.7169,3.3097,0;5.1222,3.1269,0;4.5986,2.7136,0;2.5273,3.4061,0;2.3323,4.0375,0;-.4922,-.0878,0;5.0568,5.3406,0;5.3187,3.9197,0;2.6986,5.1611,0;3.7874,2.0586,0;2.8364,2.3676,0;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;
Duplicates	CHEMBL109921
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109921.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109921.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109921.sdf