CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109628 (10354)

Formula C₃₀H₂₇Cl₂N₃O₄

MW 564.47

InChIKey UGVMGRHWFHLCHK-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

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 1

XLogP3 0

XLogP 4.58

logP 5.6631

PSA 84.66

MR 154.257

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.54656

PM7_Total_Energy_ev -6322.07959

PM7_Electronic_Energy_ev -61357.77672

PM7_Dipole_Debye 8.55966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 534.75

PM7_COSMO_Volue_cubic_ang 644.82

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -4.8345

PM7_Electronigativity_ev 4.8345

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 2.650832511058183

OPENEYE_Name (6~{S})-5-[2,2-bis(4-chlorophenyl)acetyl]-1-[(4-methoxy-3-methyl-phenyl)methyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid

SMILES c1cc(c(cc1Cn2cnc3c2CC(N(C3)C(=O)C(c4ccc(cc4)Cl)c5ccc(cc5)Cl)C(=O)O)C)OC

Canonical_SMILES COc1ccc(cc1C)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccc(cc1)Cl)c1ccc(cc1)Cl

InChI 1/C30H27Cl2N3O4/c1-18-13-19(3-12-27(18)39-2)15-34-17-33-24-16-35(26(30(37)38)14-25(24)34)29(36)28(20-4-8-22(31)9-5-20)21-6-10-23(32)11-7-21/h3-13,17,26,28H,14-16H2,1-2H3,(H,37,38)/f/h37H

InChI_3D 1S/C30H27Cl2N3O4/c1-18-13-19(3-12-27(18)39-2)15-34-17-33-24-16-35(26(30(37)38)14-25(24)34)29(36)28(20-4-8-22(31)9-5-20)21-6-10-23(32)11-7-21/h3-13,17,26,28H,14-16H2,1-2H3,(H,37,38)/t26-/m0/s1

AuxInfo 1/1/N:27,28,1,2,3,4,5,7,8,9,10,6,11,25,29,24,12,16,15,13,14,18,19,20,21,26,17,30,23,22,38,39,31,32,33,35,34,36,37/E:(4,5,6,7)(8,9,10,11)(20,21)(22,23)(31,32)(37,38)/F:27,28,1,2,3,4,5,7,8,9,10,6,11,25,29,24,12,16,15,13,14,18,19,20,21,26,17,30,23,22,38,39,31,32,33,35,36,34,37/E:(4,5,6,7)(8,9,10,11)(20,21)(22,23)(31,32)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;;s2d3;s4d5;s1d11;s11;s6d16;s7d8;s9d10;;d20;;;s20;s21;s22s25;s16;;s15;s13s14s23;d12s20;s12s21s29;s23s24s26;d22;d23;s22;s17s28;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s36;/rC:4.2907,2.4181,0;-1.7283,-4.7557,0;.0067,-4.7533,0;-3.1126,-1.6427,0;-3.1102,-3.3777,0;4.6013,3.3741,0;-1.7269,-5.7609,0;.0081,-5.7585,0;-4.1178,-1.6441,0;-4.1154,-3.3791,0;2.6406,2.9543,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.3119,2.2131,0;2.9513,3.9103,0;3.9332,4.1251,0;-.8586,-6.2674,0;-4.6243,-2.5123,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;1.7765,5.2074,0;5.2204,5.284,0;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;4.2423,5.0761,0;-.8572,-7.2674,0;-5.6243,-2.5137,0;4.6247,2.0461,0;-2.1613,-4.5057,0;.439,-4.5021,0;-2.8626,-1.2097,0;-2.859,-3.81,0;5.0907,3.4766,0;-2.1603,-6.0103,0;.4422,-6.0066,0;-4.3672,-1.2107,0;-4.3635,-3.8132,0;2.1517,2.8497,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;2.1471,5.5431,0;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;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;

Duplicates CHEMBL109628

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109628.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109628.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109628.sdf

Formula	C₃₀H₂₇Cl₂N₃O₄
MW	564.47
InChIKey	UGVMGRHWFHLCHK-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
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	1
XLogP3	0
XLogP	4.58
logP	5.6631
PSA	84.66
MR	154.257
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.54656
PM7_Total_Energy_ev	-6322.07959
PM7_Electronic_Energy_ev	-61357.77672
PM7_Dipole_Debye	8.55966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	534.75
PM7_COSMO_Volue_cubic_ang	644.82
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-4.8345
PM7_Electronigativity_ev	4.8345
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	2.650832511058183
OPENEYE_Name	(6~{S})-5-[2,2-bis(4-chlorophenyl)acetyl]-1-[(4-methoxy-3-methyl-phenyl)methyl]-6,7-dihydro-4~{H}-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILES	c1cc(c(cc1Cn2cnc3c2CC(N(C3)C(=O)C(c4ccc(cc4)Cl)c5ccc(cc5)Cl)C(=O)O)C)OC
Canonical_SMILES	COc1ccc(cc1C)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccc(cc1)Cl)c1ccc(cc1)Cl
InChI	1/C30H27Cl2N3O4/c1-18-13-19(3-12-27(18)39-2)15-34-17-33-24-16-35(26(30(37)38)14-25(24)34)29(36)28(20-4-8-22(31)9-5-20)21-6-10-23(32)11-7-21/h3-13,17,26,28H,14-16H2,1-2H3,(H,37,38)/f/h37H
InChI_3D	1S/C30H27Cl2N3O4/c1-18-13-19(3-12-27(18)39-2)15-34-17-33-24-16-35(26(30(37)38)14-25(24)34)29(36)28(20-4-8-22(31)9-5-20)21-6-10-23(32)11-7-21/h3-13,17,26,28H,14-16H2,1-2H3,(H,37,38)/t26-/m0/s1
AuxInfo	1/1/N:27,28,1,2,3,4,5,7,8,9,10,6,11,25,29,24,12,16,15,13,14,18,19,20,21,26,17,30,23,22,38,39,31,32,33,35,34,36,37/E:(4,5,6,7)(8,9,10,11)(20,21)(22,23)(31,32)(37,38)/F:27,28,1,2,3,4,5,7,8,9,10,6,11,25,29,24,12,16,15,13,14,18,19,20,21,26,17,30,23,22,38,39,31,32,33,35,36,34,37/E:(4,5,6,7)(8,9,10,11)(20,21)(22,23)(31,32)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;;s2d3;s4d5;s1d11;s11;s6d16;s7d8;s9d10;;d20;;;s20;s21;s22s25;s16;;s15;s13s14s23;d12s20;s12s21s29;s23s24s26;d22;d23;s22;s17s28;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s36;/rC:4.2907,2.4181,0;-1.7283,-4.7557,0;.0067,-4.7533,0;-3.1126,-1.6427,0;-3.1102,-3.3777,0;4.6013,3.3741,0;-1.7269,-5.7609,0;.0081,-5.7585,0;-4.1178,-1.6441,0;-4.1154,-3.3791,0;2.6406,2.9543,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.3119,2.2131,0;2.9513,3.9103,0;3.9332,4.1251,0;-.8586,-6.2674,0;-4.6243,-2.5123,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;1.7765,5.2074,0;5.2204,5.284,0;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;4.2423,5.0761,0;-.8572,-7.2674,0;-5.6243,-2.5137,0;4.6247,2.0461,0;-2.1613,-4.5057,0;.439,-4.5021,0;-2.8626,-1.2097,0;-2.859,-3.81,0;5.0907,3.4766,0;-2.1603,-6.0103,0;.4422,-6.0066,0;-4.3672,-1.2107,0;-4.3635,-3.8132,0;2.1517,2.8497,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;2.1471,5.5431,0;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;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;
Duplicates	CHEMBL109628
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109628.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109628.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109628.sdf