CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109979 (10760)

Formula C₃₀H₂₉N₃O₃

MW 479.58

InChIKey HAESDYUPXFHGPG-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.6561

PSA 75.43

MR 142.711

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.95201

PM7_Total_Energy_ev -5520.18962

PM7_Electronic_Energy_ev -53704.58859

PM7_Dipole_Debye 6.33733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.214

PM7_COSMO_Area_square_ang 485.64

PM7_COSMO_Volue_cubic_ang 592.4

PM7_Electron_Affinity_ev 0.214

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.922

PM7_Global_Hardness_ev 4.461

PM7_Global_Softness_ev 0.22416498542927596

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -1.11525

PM7_Electrophilicity_ev 2.4496329298363597

OPENEYE_Name (6~{S})-1-[(3,4-dimethylphenyl)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(c(c5)C)C)CC3C(=O)O

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

InChI 1/C30H29N3O3/c1-20-13-14-22(15-21(20)2)17-32-19-31-25-18-33(27(30(35)36)16-26(25)32)29(34)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-15,19,27-28H,16-18H2,1-2H3,(H,35,36)/f/h35H

InChI_3D 1S/C30H29N3O3/c1-20-13-14-22(15-21(20)2)17-32-19-31-25-18-33(27(30(35)36)16-26(25)32)29(34)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-15,19,27-28H,16-18H2,1-2H3,(H,35,36)/t27-/m0/s1

AuxInfo 1/1/N:27,28,1,2,3,4,5,6,7,8,9,10,12,11,13,25,29,24,14,18,19,17,15,16,20,21,26,30,23,22,31,32,33,35,34,36/E:(3,4)(5,6,7,8)(9,10,11,12)(23,24)(35,36)/F:27,28,1,2,3,4,5,6,7,8,9,10,12,11,13,25,29,24,14,18,19,17,15,16,20,21,26,30,23,22,31,32,33,35,36,34/E:(3,4)(5,6,7,8)(9,10,11,12)(23,24)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s12;s13d18;;d20;;;s20;s21;s22s25;s18;s19;s17;s15s16s23;d14s20;s14s21s29;s23s24s26;d22;d23;s22;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;4.2898,2.4224,0;4.603,3.3721,0;2.6404,2.9611,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.3119,2.2131,0;3.9315,4.1201,0;2.9468,3.9184,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;4.2447,5.0698,0;1.7777,5.2207,0;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;4.6238,2.0503,0;5.0924,3.4746,0;2.1515,2.8564,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;4.7196,4.9132,0;3.7699,5.2264,0;4.4013,5.5446,0;2.1498,5.5547,0;1.4057,4.8866,0;1.4437,5.5927,0;2.5273,1.4166,0;3.4784,1.1075,0;-.3639,-2.5063,0;-.1379,2.8798,0;

Duplicates CHEMBL109979

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109979.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109979.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109979.sdf

Formula	C₃₀H₂₉N₃O₃
MW	479.58
InChIKey	HAESDYUPXFHGPG-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.6561
PSA	75.43
MR	142.711
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.95201
PM7_Total_Energy_ev	-5520.18962
PM7_Electronic_Energy_ev	-53704.58859
PM7_Dipole_Debye	6.33733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.214
PM7_COSMO_Area_square_ang	485.64
PM7_COSMO_Volue_cubic_ang	592.4
PM7_Electron_Affinity_ev	0.214
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.922
PM7_Global_Hardness_ev	4.461
PM7_Global_Softness_ev	0.22416498542927596
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-1.11525
PM7_Electrophilicity_ev	2.4496329298363597
OPENEYE_Name	(6~{S})-1-[(3,4-dimethylphenyl)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(c(c5)C)C)CC3C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(c(c1)C)C
InChI	1/C30H29N3O3/c1-20-13-14-22(15-21(20)2)17-32-19-31-25-18-33(27(30(35)36)16-26(25)32)29(34)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-15,19,27-28H,16-18H2,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C30H29N3O3/c1-20-13-14-22(15-21(20)2)17-32-19-31-25-18-33(27(30(35)36)16-26(25)32)29(34)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-15,19,27-28H,16-18H2,1-2H3,(H,35,36)/t27-/m0/s1
AuxInfo	1/1/N:27,28,1,2,3,4,5,6,7,8,9,10,12,11,13,25,29,24,14,18,19,17,15,16,20,21,26,30,23,22,31,32,33,35,34,36/E:(3,4)(5,6,7,8)(9,10,11,12)(23,24)(35,36)/F:27,28,1,2,3,4,5,6,7,8,9,10,12,11,13,25,29,24,14,18,19,17,15,16,20,21,26,30,23,22,31,32,33,35,36,34/E:(3,4)(5,6,7,8)(9,10,11,12)(23,24)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s12;s13d18;;d20;;;s20;s21;s22s25;s18;s19;s17;s15s16s23;d14s20;s14s21s29;s23s24s26;d22;d23;s22;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;4.2898,2.4224,0;4.603,3.3721,0;2.6404,2.9611,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.3119,2.2131,0;3.9315,4.1201,0;2.9468,3.9184,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;4.2447,5.0698,0;1.7777,5.2207,0;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;4.6238,2.0503,0;5.0924,3.4746,0;2.1515,2.8564,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;4.7196,4.9132,0;3.7699,5.2264,0;4.4013,5.5446,0;2.1498,5.5547,0;1.4057,4.8866,0;1.4437,5.5927,0;2.5273,1.4166,0;3.4784,1.1075,0;-.3639,-2.5063,0;-.1379,2.8798,0;
Duplicates	CHEMBL109979
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109979.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109979.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109979.sdf