CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109678 (10418)

Formula C₃₀H₃₀N₄O₃

MW 494.59

InChIKey GIJPHUMUUVWRRP-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 1

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 3.3

logP 4.1053

PSA 78.67

MR 146.986

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.37246

PM7_Total_Energy_ev -5719.19185

PM7_Electronic_Energy_ev -55980.21

PM7_Dipole_Debye 8.08952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.195

PM7_LUMO_Energy_ev 0.104

PM7_COSMO_Area_square_ang 498.84

PM7_COSMO_Volue_cubic_ang 604.75

PM7_Electron_Affinity_ev -0.104

PM7_Ionization_Energy_ev 8.195

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -4.0455

PM7_Electronigativity_ev 4.0455

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 1.972053289552958

OPENEYE_Name (6~{S})-1-[[4-(dimethylamino)phenyl]methyl]-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)Cc5ccc(cc5)N(C)C)CC3C(=O)O

Canonical_SMILES OC(=O)[C@@H]1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(cc1)N(C)C

InChI 1/C30H30N4O3/c1-32(2)24-15-13-21(14-16-24)18-33-20-31-25-19-34(27(30(36)37)17-26(25)33)29(35)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,20,27-28H,17-19H2,1-2H3,(H,36,37)/f/h36H

InChI_3D 1S/C30H30N4O3/c1-32(2)24-15-13-21(14-16-24)18-33-20-31-25-19-34(27(30(36)37)17-26(25)33)29(35)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,20,27-28H,17-19H2,1-2H3,(H,36,37)/t27-/m0/s1

AuxInfo 1/1/N:27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,29,24,15,16,17,18,19,20,21,26,30,23,22,31,34,32,33,36,35,37/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23)(36,37)/F:27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,29,24,15,16,17,18,19,20,21,26,30,23,22,31,34,32,33,36,37,35/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;d7s8;d9s10;s13d14;;d20;;;s20;s21;s22s25;;;s16;s17s18s23;d15s20;s15s21s29;s23s24s26;s19s27s28;d22;d23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s37;/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;4.2907,2.4181,0;2.6406,2.9543,0;4.6013,3.3741,0;2.9513,3.9103,0;3.2858,-.5036,0;3.3119,2.2131,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.9332,4.1251,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;5.2204,5.284,0;3.5732,5.8193,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;4.2423,5.0761,0;-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;4.6247,2.0461,0;2.1517,2.8497,0;5.0907,3.4766,0;2.6156,4.2809,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;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;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;

Duplicates CHEMBL109678

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109678.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109678.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109678.sdf

Formula	C₃₀H₃₀N₄O₃
MW	494.59
InChIKey	GIJPHUMUUVWRRP-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	1
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	3.3
logP	4.1053
PSA	78.67
MR	146.986
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.37246
PM7_Total_Energy_ev	-5719.19185
PM7_Electronic_Energy_ev	-55980.21
PM7_Dipole_Debye	8.08952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.195
PM7_LUMO_Energy_ev	0.104
PM7_COSMO_Area_square_ang	498.84
PM7_COSMO_Volue_cubic_ang	604.75
PM7_Electron_Affinity_ev	-0.104
PM7_Ionization_Energy_ev	8.195
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-4.0455
PM7_Electronigativity_ev	4.0455
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	1.972053289552958
OPENEYE_Name	(6~{S})-1-[[4-(dimethylamino)phenyl]methyl]-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)Cc5ccc(cc5)N(C)C)CC3C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(cc1)N(C)C
InChI	1/C30H30N4O3/c1-32(2)24-15-13-21(14-16-24)18-33-20-31-25-19-34(27(30(36)37)17-26(25)33)29(35)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,20,27-28H,17-19H2,1-2H3,(H,36,37)/f/h36H
InChI_3D	1S/C30H30N4O3/c1-32(2)24-15-13-21(14-16-24)18-33-20-31-25-19-34(27(30(36)37)17-26(25)33)29(35)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,20,27-28H,17-19H2,1-2H3,(H,36,37)/t27-/m0/s1
AuxInfo	1/1/N:27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,29,24,15,16,17,18,19,20,21,26,30,23,22,31,34,32,33,36,35,37/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23)(36,37)/F:27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,29,24,15,16,17,18,19,20,21,26,30,23,22,31,34,32,33,36,37,35/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;d7s8;d9s10;s13d14;;d20;;;s20;s21;s22s25;;;s16;s17s18s23;d15s20;s15s21s29;s23s24s26;s19s27s28;d22;d23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s37;/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;4.2907,2.4181,0;2.6406,2.9543,0;4.6013,3.3741,0;2.9513,3.9103,0;3.2858,-.5036,0;3.3119,2.2131,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.9332,4.1251,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;5.2204,5.284,0;3.5732,5.8193,0;3.0029,1.262,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;4.2423,5.0761,0;-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;4.6247,2.0461,0;2.1517,2.8497,0;5.0907,3.4766,0;2.6156,4.2809,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;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;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;
Duplicates	CHEMBL109678
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109678.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109678.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109678.sdf