CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111519_s0_t1 (12554)

Formula C₃₂H₃₄N₄O₃

MW 522.65

InChIKey OZVIYLVUTZIPFY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.34

logP 4.5021

PSA 67.67

MR 156.272

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.61788

PM7_Total_Energy_ev -6018.70296

PM7_Electronic_Energy_ev -62566.84511

PM7_Dipole_Debye 7.2766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev -0.151

PM7_COSMO_Area_square_ang 505.35

PM7_COSMO_Volue_cubic_ang 658.75

PM7_Electron_Affinity_ev 0.151

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -4.3175

PM7_Electronigativity_ev 4.3175

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 2.236986229449178

OPENEYE_Name methyl (6~{S})-1-[[4-(dimethylamino)-3-methyl-phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)Cc5ccc(c(c5)C)N(C)C)CC3C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(c(c1)C)N(C)C

InChI 1/C32H34N4O3/c1-22-17-23(15-16-27(22)34(2)3)19-35-21-33-26-20-36(29(18-28(26)35)32(38)39-4)31(37)30(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-17,21,29-30H,18-20H2,1-4H3

InChI_3D 1S/C32H34N4O3/c1-22-17-23(15-16-27(22)34(2)3)19-35-21-33-26-20-36(29(18-28(26)35)32(38)39-4)31(37)30(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-17,21,29-30H,18-20H2,1-4H3/t29-/m0/s1

AuxInfo 1/0/N:27,28,29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,24,31,25,19,17,16,14,15,21,18,20,26,32,23,22,33,36,35,34,38,37,39/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(24,25)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;;d20;;;s20;s21;s22s24;s17;;;;s16;s14s15s23;d19s21;s23s25s26;s19s20s31;s18s28s29;d22;d23;s22s30;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;s29;s30;s30;s30;s31;s31;s32;s19;/rC:-1.5076,-6.6433,0;-5.2733,-2.8882,0;-.6408,-6.1446,0;-2.3758,-6.147,0;-4.7746,-3.755,0;-4.777,-2.02,0;-.6422,-5.1394,0;-2.3772,-5.1418,0;-3.7694,-3.7536,0;-3.7718,-2.0186,0;4.2907,2.4181,0;4.6013,3.3741,0;2.6406,2.9543,0;-1.5105,-4.6329,0;-3.2629,-2.8854,0;3.3119,2.2131,0;2.9513,3.9103,0;3.9332,4.1251,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.9845,-.1756,0;-1.5143,-1.8829,0;.868,.5079,0;.868,-1.5037,0;;1.7765,5.2074,0;5.2204,5.284,0;3.5732,5.8193,0;-1.2885,1.5296,0;3.0029,1.262,0;-1.5129,-2.8829,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;4.2423,5.0761,0;-1.3247,-1.1159,0;-2.381,-1.3841,0;-1.6287,.5892,0;-1.5069,-7.1433,0;-5.7733,-2.8889,0;-.2078,-6.3946,0;-2.8081,-6.3983,0;-5.0246,-4.188,0;-5.0283,-1.5877,0;-.2089,-4.8901,0;-2.8113,-4.8937,0;-3.5201,-4.187,0;-3.5237,-1.5845,0;4.6247,2.0461,0;5.0907,3.4766,0;2.1517,2.8497,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.1728,.4692,0;2.1471,5.5431,0;1.4059,4.8718,0;1.4409,5.578,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;3.9447,6.1538,0;3.2016,5.4847,0;3.2386,6.1909,0;-1.7587,1.6997,0;-.8184,1.3595,0;-1.1184,1.9998,0;3.4784,1.1075,0;2.5273,1.4166,0;-1.0129,-2.8822,0;3.7858,-.5036,0;

Duplicates CHEMBL111519_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111519_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111519_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111519_s0_t1.sdf

Formula	C₃₂H₃₄N₄O₃
MW	522.65
InChIKey	OZVIYLVUTZIPFY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.34
logP	4.5021
PSA	67.67
MR	156.272
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.61788
PM7_Total_Energy_ev	-6018.70296
PM7_Electronic_Energy_ev	-62566.84511
PM7_Dipole_Debye	7.2766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	-0.151
PM7_COSMO_Area_square_ang	505.35
PM7_COSMO_Volue_cubic_ang	658.75
PM7_Electron_Affinity_ev	0.151
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-4.3175
PM7_Electronigativity_ev	4.3175
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	2.236986229449178
OPENEYE_Name	methyl (6~{S})-1-[[4-(dimethylamino)-3-methyl-phenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylate
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)Cc5ccc(c(c5)C)N(C)C)CC3C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(c(c1)C)N(C)C
InChI	1/C32H34N4O3/c1-22-17-23(15-16-27(22)34(2)3)19-35-21-33-26-20-36(29(18-28(26)35)32(38)39-4)31(37)30(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-17,21,29-30H,18-20H2,1-4H3
InChI_3D	1S/C32H34N4O3/c1-22-17-23(15-16-27(22)34(2)3)19-35-21-33-26-20-36(29(18-28(26)35)32(38)39-4)31(37)30(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-17,21,29-30H,18-20H2,1-4H3/t29-/m0/s1
AuxInfo	1/0/N:27,28,29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,24,31,25,19,17,16,14,15,21,18,20,26,32,23,22,33,36,35,34,38,37,39/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(24,25)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;;d20;;;s20;s21;s22s24;s17;;;;s16;s14s15s23;d19s21;s23s25s26;s19s20s31;s18s28s29;d22;d23;s22s30;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;s29;s30;s30;s30;s31;s31;s32;s19;/rC:-1.5076,-6.6433,0;-5.2733,-2.8882,0;-.6408,-6.1446,0;-2.3758,-6.147,0;-4.7746,-3.755,0;-4.777,-2.02,0;-.6422,-5.1394,0;-2.3772,-5.1418,0;-3.7694,-3.7536,0;-3.7718,-2.0186,0;4.2907,2.4181,0;4.6013,3.3741,0;2.6406,2.9543,0;-1.5105,-4.6329,0;-3.2629,-2.8854,0;3.3119,2.2131,0;2.9513,3.9103,0;3.9332,4.1251,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;-.9845,-.1756,0;-1.5143,-1.8829,0;.868,.5079,0;.868,-1.5037,0;;1.7765,5.2074,0;5.2204,5.284,0;3.5732,5.8193,0;-1.2885,1.5296,0;3.0029,1.262,0;-1.5129,-2.8829,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;4.2423,5.0761,0;-1.3247,-1.1159,0;-2.381,-1.3841,0;-1.6287,.5892,0;-1.5069,-7.1433,0;-5.7733,-2.8889,0;-.2078,-6.3946,0;-2.8081,-6.3983,0;-5.0246,-4.188,0;-5.0283,-1.5877,0;-.2089,-4.8901,0;-2.8113,-4.8937,0;-3.5201,-4.187,0;-3.5237,-1.5845,0;4.6247,2.0461,0;5.0907,3.4766,0;2.1517,2.8497,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.1728,.4692,0;2.1471,5.5431,0;1.4059,4.8718,0;1.4409,5.578,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;3.9447,6.1538,0;3.2016,5.4847,0;3.2386,6.1909,0;-1.7587,1.6997,0;-.8184,1.3595,0;-1.1184,1.9998,0;3.4784,1.1075,0;2.5273,1.4166,0;-1.0129,-2.8822,0;3.7858,-.5036,0;
Duplicates	CHEMBL111519_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111519_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111519_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111519_s0_t1.sdf