CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110363 (11199)

Formula C₃₀H₂₉N₃O₄

MW 495.58

InChIKey DWNBSSHKSZBBNA-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.3563

PSA 84.66

MR 144.237

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.6106

PM7_Total_Energy_ev -5814.94858

PM7_Electronic_Energy_ev -57055.93585

PM7_Dipole_Debye 6.70165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 491.51

PM7_COSMO_Volue_cubic_ang 604.31

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.681

PM7_Global_Hardness_ev 4.3405

PM7_Global_Softness_ev 0.23038820412394886

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -1.085125

PM7_Electrophilicity_ev 2.5440963310678493

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

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)Cc5cc(ccc5OC)C)CC3C(=O)O

Canonical_SMILES COc1ccc(cc1Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)c1ccccc1)C

InChI 1/C30H29N3O4/c1-20-13-14-27(37-2)23(15-20)17-32-19-31-24-18-33(26(30(35)36)16-25(24)32)29(34)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-15,19,26,28H,16-18H2,1-2H3,(H,35,36)/f/h35H

InChI_3D 1S/C30H29N3O4/c1-20-13-14-27(37-2)23(15-20)17-32-19-31-24-18-33(26(30(35)36)16-25(24)32)29(34)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-15,19,26,28H,16-18H2,1-2H3,(H,35,36)/t26-/m0/s1

AuxInfo 1/1/N:27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,25,29,24,14,17,15,16,18,20,21,26,19,30,23,22,31,32,33,35,34,36,37/E:(3,4)(5,6,7,8)(9,10,11,12)(21,22)(35,36)/F:27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,25,29,24,14,17,15,16,18,20,21,26,19,30,23,22,31,32,33,35,36,34,37/E:(3,4)(5,6,7,8)(9,10,11,12)(21,22)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s13;s12d18;;d20;;;s20;s21;s22s25;s17;;s18;s15s16s23;d14s20;s14s21s29;s23s24s26;d22;d23;s22;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s36;/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;3.9231,4.1228,0;4.5979,3.3778,0;2.6371,2.9581,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;2.9461,3.9092,0;3.3119,2.2131,0;4.2957,2.4191,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;2.2748,4.6504,0;5.1642,.1701,0;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;5.4705,1.1221,0;-.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;4.0755,4.599,0;5.0863,3.4846,0;2.1482,2.8535,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;2.6454,4.9861,0;1.9042,4.3148,0;1.9392,5.021,0;4.6882,.3232,0;5.6402,.017,0;5.0111,-.3059,0;2.5273,1.4166,0;3.4784,1.1075,0;-.3639,-2.5063,0;-.1379,2.8798,0;

Duplicates CHEMBL110363

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110363.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110363.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110363.sdf

Formula	C₃₀H₂₉N₃O₄
MW	495.58
InChIKey	DWNBSSHKSZBBNA-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.3563
PSA	84.66
MR	144.237
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.6106
PM7_Total_Energy_ev	-5814.94858
PM7_Electronic_Energy_ev	-57055.93585
PM7_Dipole_Debye	6.70165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	491.51
PM7_COSMO_Volue_cubic_ang	604.31
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.681
PM7_Global_Hardness_ev	4.3405
PM7_Global_Softness_ev	0.23038820412394886
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-1.085125
PM7_Electrophilicity_ev	2.5440963310678493
OPENEYE_Name	(6~{S})-5-(2,2-diphenylacetyl)-1-[(2-methoxy-5-methyl-phenyl)methyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)N3Cc4c(n(cn4)Cc5cc(ccc5OC)C)CC3C(=O)O
Canonical_SMILES	COc1ccc(cc1Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)c1ccccc1)C
InChI	1/C30H29N3O4/c1-20-13-14-27(37-2)23(15-20)17-32-19-31-24-18-33(26(30(35)36)16-25(24)32)29(34)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-15,19,26,28H,16-18H2,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C30H29N3O4/c1-20-13-14-27(37-2)23(15-20)17-32-19-31-24-18-33(26(30(35)36)16-25(24)32)29(34)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-15,19,26,28H,16-18H2,1-2H3,(H,35,36)/t26-/m0/s1
AuxInfo	1/1/N:27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,25,29,24,14,17,15,16,18,20,21,26,19,30,23,22,31,32,33,35,34,36,37/E:(3,4)(5,6,7,8)(9,10,11,12)(21,22)(35,36)/F:27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,25,29,24,14,17,15,16,18,20,21,26,19,30,23,22,31,32,33,35,36,34,37/E:(3,4)(5,6,7,8)(9,10,11,12)(21,22)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s13;s12d18;;d20;;;s20;s21;s22s25;s17;;s18;s15s16s23;d14s20;s14s21s29;s23s24s26;d22;d23;s22;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s36;/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;3.9231,4.1228,0;4.5979,3.3778,0;2.6371,2.9581,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;2.9461,3.9092,0;3.3119,2.2131,0;4.2957,2.4191,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;2.2748,4.6504,0;5.1642,.1701,0;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;5.4705,1.1221,0;-.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;4.0755,4.599,0;5.0863,3.4846,0;2.1482,2.8535,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;2.6454,4.9861,0;1.9042,4.3148,0;1.9392,5.021,0;4.6882,.3232,0;5.6402,.017,0;5.0111,-.3059,0;2.5273,1.4166,0;3.4784,1.1075,0;-.3639,-2.5063,0;-.1379,2.8798,0;
Duplicates	CHEMBL110363
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110363.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110363.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110363.sdf