CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111395_s0_t1 (12411)

Formula C₃₀H₂₈N₃O₃

MW 478.57

InChIKey JHDMCMMALKGBMK-KKSXSMIMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.6561

PSA 75.43

MR 142.711

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.25057

PM7_Total_Energy_ev -5508.42365

PM7_Electronic_Energy_ev -52516.99809

PM7_Dipole_Debye 14.18941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.868

PM7_LUMO_Energy_ev 1.617

PM7_COSMO_Area_square_ang 486.97

PM7_COSMO_Volue_cubic_ang 583.56

PM7_Electron_Affinity_ev -1.617

PM7_Ionization_Energy_ev 4.868

PM7_Energy_Gap_ev 6.485

PM7_Global_Hardness_ev 3.2425

PM7_Global_Softness_ev 0.3084040092521203

PM7_Chemical_Potential_ev -1.6255

PM7_Electronigativity_ev 1.6255

PM7_Back_Donation_Energy_ev -0.810625

PM7_Electrophilicity_ev 0.40744028527370857

OPENEYE_Name (6~{R})-1-benzyl-5-[2,2-bis(p-tolyl)acetyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate

SMILES c1ccc(cc1)Cn2cnc3c2CC(N(C3)C(=O)C(c4ccc(cc4)C)c5ccc(cc5)C)C(=O)[O-]

Canonical_SMILES OC(=O)[C@H]1Cc2c(CN1C(=O)C(c1ccc(cc1)C)c1ccc(cc1)C)ncn2Cc1ccccc1

InChI 1/C30H29N3O3/c1-20-8-12-23(13-9-20)28(24-14-10-21(2)11-15-24)29(34)33-18-25-26(16-27(33)30(35)36)32(19-31-25)17-22-6-4-3-5-7-22/h3-15,19,27-28H,16-18H2,1-2H3,(H,35,36)/p-1/fC30H28N3O3/q-1

InChI_3D 1S/C30H29N3O3/c1-20-8-12-23(13-9-20)28(24-14-10-21(2)11-15-24)29(34)33-18-25-26(16-27(33)30(35)36)32(19-31-25)17-22-6-4-3-5-7-22/h3-15,19,27-28H,16-18H2,1-2H3,(H,35,36)/t27-/m1/s1

AuxInfo 1/1/N:27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,24,29,25,19,14,15,16,17,18,21,20,26,30,23,22,31,33,32,35,34,36/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(20,21)(23,24)(35,36)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;s6d7;s8d9;d4s5;s10d11;s12d13;;;d20;;;s20;s21;s22s24;s14;s15;s16;s17s18s23;d19s21;s23s25s26;s19s20s29;d22;d23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s19;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;.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;-.8586,-6.2674,0;-4.6243,-2.5123,0;3.3119,2.2131,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,.5079,0;.868,-1.5037,0;;-.8572,-7.2674,0;-5.6243,-2.5137,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;.0349,2.4107,0;-1.732,-1.0082,0;-1.5904,1.812,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;.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;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-1.3572,-7.2681,0;-.3572,-7.2667,0;-.8565,-7.7674,0;-5.625,-2.0137,0;-5.6236,-3.0137,0;-6.1243,-2.5144,0;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;3.7858,-.5036,0;

Duplicates CHEMBL111395_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111395_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111395_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111395_s0_t1.sdf

Formula	C₃₀H₂₈N₃O₃
MW	478.57
InChIKey	JHDMCMMALKGBMK-KKSXSMIMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.6561
PSA	75.43
MR	142.711
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.25057
PM7_Total_Energy_ev	-5508.42365
PM7_Electronic_Energy_ev	-52516.99809
PM7_Dipole_Debye	14.18941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.868
PM7_LUMO_Energy_ev	1.617
PM7_COSMO_Area_square_ang	486.97
PM7_COSMO_Volue_cubic_ang	583.56
PM7_Electron_Affinity_ev	-1.617
PM7_Ionization_Energy_ev	4.868
PM7_Energy_Gap_ev	6.485
PM7_Global_Hardness_ev	3.2425
PM7_Global_Softness_ev	0.3084040092521203
PM7_Chemical_Potential_ev	-1.6255
PM7_Electronigativity_ev	1.6255
PM7_Back_Donation_Energy_ev	-0.810625
PM7_Electrophilicity_ev	0.40744028527370857
OPENEYE_Name	(6~{R})-1-benzyl-5-[2,2-bis(p-tolyl)acetyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate
SMILES	c1ccc(cc1)Cn2cnc3c2CC(N(C3)C(=O)C(c4ccc(cc4)C)c5ccc(cc5)C)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@H]1Cc2c(CN1C(=O)C(c1ccc(cc1)C)c1ccc(cc1)C)ncn2Cc1ccccc1
InChI	1/C30H29N3O3/c1-20-8-12-23(13-9-20)28(24-14-10-21(2)11-15-24)29(34)33-18-25-26(16-27(33)30(35)36)32(19-31-25)17-22-6-4-3-5-7-22/h3-15,19,27-28H,16-18H2,1-2H3,(H,35,36)/p-1/fC30H28N3O3/q-1
InChI_3D	1S/C30H29N3O3/c1-20-8-12-23(13-9-20)28(24-14-10-21(2)11-15-24)29(34)33-18-25-26(16-27(33)30(35)36)32(19-31-25)17-22-6-4-3-5-7-22/h3-15,19,27-28H,16-18H2,1-2H3,(H,35,36)/t27-/m1/s1
AuxInfo	1/1/N:27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,24,29,25,19,14,15,16,17,18,21,20,26,30,23,22,31,33,32,35,34,36/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(20,21)(23,24)(35,36)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;s6d7;s8d9;d4s5;s10d11;s12d13;;;d20;;;s20;s21;s22s24;s14;s15;s16;s17s18s23;d19s21;s23s25s26;s19s20s29;d22;d23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s19;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;.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;-.8586,-6.2674,0;-4.6243,-2.5123,0;3.3119,2.2131,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,.5079,0;.868,-1.5037,0;;-.8572,-7.2674,0;-5.6243,-2.5137,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;.0349,2.4107,0;-1.732,-1.0082,0;-1.5904,1.812,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;.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;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-1.3572,-7.2681,0;-.3572,-7.2667,0;-.8565,-7.7674,0;-5.625,-2.0137,0;-5.6236,-3.0137,0;-6.1243,-2.5144,0;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;3.7858,-.5036,0;
Duplicates	CHEMBL111395_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111395_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111395_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111395_s0_t1.sdf