CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110081 (10866)

Formula C₂₈H₂₄BrN₃O₃

MW 530.42

InChIKey KIAJSJGDERYIQI-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 63

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 1

XLogP3 0

XLogP 3.99

logP 4.8018

PSA 75.43

MR 140.479

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.00522

PM7_Total_Energy_ev -5428.83454

PM7_Electronic_Energy_ev -51028.12719

PM7_Dipole_Debye 5.65476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 474.58

PM7_COSMO_Volue_cubic_ang 578.04

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 2.947579199482779

OPENEYE_Name (6~{S})-1-[(3-bromophenyl)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)Cc5cccc(c5)Br)CC3C(=O)O

Canonical_SMILES Brc1cccc(c1)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)c1ccccc1

InChI 1/C28H24BrN3O3/c29-22-13-7-8-19(14-22)16-31-18-30-23-17-32(25(28(34)35)15-24(23)31)27(33)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,18,25-26H,15-17H2,(H,34,35)/f/h34H

InChI_3D 1S/C28H24BrN3O3/c29-22-13-7-8-19(14-22)16-31-18-30-23-17-32(25(28(34)35)15-24(23)31)27(33)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,18,25-26H,15-17H2,(H,34,35)/t25-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,8,9,10,11,13,14,25,27,24,15,18,16,17,19,20,21,26,28,23,22,35,29,30,31,33,32,34/E:(1,2)(3,4,5,6)(9,10,11,12)(20,21)(34,35)/F:1,2,3,4,5,6,7,12,8,9,10,11,13,14,25,27,24,15,18,16,17,19,20,21,26,28,23,22,35,29,30,31,33,34,32/E:(1,2)(3,4,5,6)(9,10,11,12)(20,21)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;;d8s9;d10s11;s12d14;d13s14;;d20;;;s20;s21;s22s25;s18;s16s17s23;d15s20;s15s21s27;s23s24s26;d22;d23;s22;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s26;s27;s27;s28;s34;/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;2.9488,3.9097,0;.0067,-4.7635,0;-1.7283,-4.7659,0;-3.1204,-3.3777,0;-3.1228,-1.6427,0;2.6439,2.9573,0;3.9317,4.12,0;4.2948,2.4235,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.3119,2.2131,0;4.6097,3.378,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;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;5.5876,3.5873,0;-.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;2.6131,4.2803,0;.4401,-4.5142,0;-2.1624,-4.5178,0;-2.8711,-3.8111,0;-2.8747,-1.2086,0;2.1549,2.8526,0;4.0841,4.5962,0;4.6288,2.0514,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;

Duplicates CHEMBL110081

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110081.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110081.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110081.sdf

Formula	C₂₈H₂₄BrN₃O₃
MW	530.42
InChIKey	KIAJSJGDERYIQI-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	63
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	1
XLogP3	0
XLogP	3.99
logP	4.8018
PSA	75.43
MR	140.479
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.00522
PM7_Total_Energy_ev	-5428.83454
PM7_Electronic_Energy_ev	-51028.12719
PM7_Dipole_Debye	5.65476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	474.58
PM7_COSMO_Volue_cubic_ang	578.04
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	2.947579199482779
OPENEYE_Name	(6~{S})-1-[(3-bromophenyl)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)Cc5cccc(c5)Br)CC3C(=O)O
Canonical_SMILES	Brc1cccc(c1)Cn1cnc2c1C[C@@H](C(=O)O)N(C2)C(=O)C(c1ccccc1)c1ccccc1
InChI	1/C28H24BrN3O3/c29-22-13-7-8-19(14-22)16-31-18-30-23-17-32(25(28(34)35)15-24(23)31)27(33)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,18,25-26H,15-17H2,(H,34,35)/f/h34H
InChI_3D	1S/C28H24BrN3O3/c29-22-13-7-8-19(14-22)16-31-18-30-23-17-32(25(28(34)35)15-24(23)31)27(33)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,18,25-26H,15-17H2,(H,34,35)/t25-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,8,9,10,11,13,14,25,27,24,15,18,16,17,19,20,21,26,28,23,22,35,29,30,31,33,32,34/E:(1,2)(3,4,5,6)(9,10,11,12)(20,21)(34,35)/F:1,2,3,4,5,6,7,12,8,9,10,11,13,14,25,27,24,15,18,16,17,19,20,21,26,28,23,22,35,29,30,31,33,34,32/E:(1,2)(3,4,5,6)(9,10,11,12)(20,21)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;;d8s9;d10s11;s12d14;d13s14;;d20;;;s20;s21;s22s25;s18;s16s17s23;d15s20;s15s21s27;s23s24s26;d22;d23;s22;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s26;s27;s27;s28;s34;/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;2.9488,3.9097,0;.0067,-4.7635,0;-1.7283,-4.7659,0;-3.1204,-3.3777,0;-3.1228,-1.6427,0;2.6439,2.9573,0;3.9317,4.12,0;4.2948,2.4235,0;3.2858,-.5036,0;-.8615,-4.257,0;-2.6139,-2.5095,0;3.3119,2.2131,0;4.6097,3.378,0;1.736,-1.0071,0;1.736,0,0;-.6049,1.6421,0;-.8653,-1.507,0;.868,-1.5037,0;.868,.5079,0;;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;5.5876,3.5873,0;-.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;2.6131,4.2803,0;.4401,-4.5142,0;-2.1624,-4.5178,0;-2.8711,-3.8111,0;-2.8747,-1.2086,0;2.1549,2.8526,0;4.0841,4.5962,0;4.6288,2.0514,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;3.4784,1.1075,0;2.5273,1.4166,0;-.3639,-2.5063,0;-.1379,2.8798,0;
Duplicates	CHEMBL110081
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110081.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110081.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110081.sdf