CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195442 (2538165)

Formula C₂₅H₂₅Cl₂N₃O₂

MW 470.4

InChIKey ZUQMZFXJEDJGQX-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.49

logP 7.3946

PSA 61.44

MR 133.686

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.54965

PM7_Total_Energy_ev -5091.93179

PM7_Electronic_Energy_ev -43833.48269

PM7_Dipole_Debye 4.15703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 476.1

PM7_COSMO_Volue_cubic_ang 551.04

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 3.20010014536721

OPENEYE_Name ~{N}-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-isobutyl-amino]-3-methyl-benzamide

SMILES c1cc(c(cc1C(=O)Nc2ccc(cc2)Cl)C)N(C(=O)Nc3ccc(cc3)Cl)CC(C)C

Canonical_SMILES Clc1ccc(cc1)NC(=O)c1ccc(c(c1)C)N(C(=O)Nc1ccc(cc1)Cl)CC(C)C

InChI 1/C25H25Cl2N3O2/c1-16(2)15-30(25(32)29-22-11-7-20(27)8-12-22)23-13-4-18(14-17(23)3)24(31)28-21-9-5-19(26)6-10-21/h4-14,16H,15H2,1-3H3,(H,28,31)(H,29,32)/f/h28-29H

InChI_3D 1S/C25H25Cl2N3O2/c1-16(2)15-30(25(32)29-22-11-7-20(27)8-12-22)23-13-4-18(14-17(23)3)24(31)28-21-9-5-19(26)6-10-21/h4-14,16H,15H2,1-3H3,(H,28,31)(H,29,32)

AuxInfo 1/1/N:22,23,21,1,7,8,9,10,3,4,5,6,2,11,24,25,13,12,17,18,14,15,16,19,20,31,32,26,27,28,29,30/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1d11;s11;s3d4;s5d6;s2d13;s7d8;s9d10;s12;;s13;;;;s22s23s24;s14s19;s15s20;s16s20s24;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;/rC:-.8675,.4975,0;-.8675,1.5027,0;1.7335,-2.9975,0;-.0015,-2.9975,0;-2.5966,5.2579,0;-1.7291,6.7604,0;1.7335,-4.0027,0;-.0015,-4.0027,0;-3.4672,5.7605,0;-2.5997,7.263,0;.8675,.4975,0;;.8675,1.5027,0;.866,-2.5,0;-1.7321,5.7604,0;0,2.0104,0;.866,-4.5104,0;-3.4731,6.7656,0;0,-1,0;-.866,4.2604,0;1.735,2.0001,0;1.2321,5.6264,0;2.5981,5.2604,0;.866,4.2604,0;1.7321,4.7604,0;.866,-1.5,0;-.866,5.2604,0;0,3.7604,0;-.866,-1.5,0;-1.7321,3.7604,0;.866,-5.5104,0;-4.3391,7.2656,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-2.5959,4.7579,0;-1.2958,7.0098,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-3.8995,5.5092,0;-2.5982,7.763,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.799,5.3764,0;1.6651,5.8764,0;.9821,6.0594,0;2.3481,5.6934,0;2.8481,4.8274,0;3.0311,5.5104,0;.616,4.6934,0;1.116,3.8274,0;1.9821,4.3274,0;1.299,-1.25,0;-.433,5.5104,0;

Duplicates CHEMBL5195442

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195442.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195442.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195442.sdf

Formula	C₂₅H₂₅Cl₂N₃O₂
MW	470.4
InChIKey	ZUQMZFXJEDJGQX-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.49
logP	7.3946
PSA	61.44
MR	133.686
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.54965
PM7_Total_Energy_ev	-5091.93179
PM7_Electronic_Energy_ev	-43833.48269
PM7_Dipole_Debye	4.15703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	476.1
PM7_COSMO_Volue_cubic_ang	551.04
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	3.20010014536721
OPENEYE_Name	~{N}-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-isobutyl-amino]-3-methyl-benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc(cc2)Cl)C)N(C(=O)Nc3ccc(cc3)Cl)CC(C)C
Canonical_SMILES	Clc1ccc(cc1)NC(=O)c1ccc(c(c1)C)N(C(=O)Nc1ccc(cc1)Cl)CC(C)C
InChI	1/C25H25Cl2N3O2/c1-16(2)15-30(25(32)29-22-11-7-20(27)8-12-22)23-13-4-18(14-17(23)3)24(31)28-21-9-5-19(26)6-10-21/h4-14,16H,15H2,1-3H3,(H,28,31)(H,29,32)/f/h28-29H
InChI_3D	1S/C25H25Cl2N3O2/c1-16(2)15-30(25(32)29-22-11-7-20(27)8-12-22)23-13-4-18(14-17(23)3)24(31)28-21-9-5-19(26)6-10-21/h4-14,16H,15H2,1-3H3,(H,28,31)(H,29,32)
AuxInfo	1/1/N:22,23,21,1,7,8,9,10,3,4,5,6,2,11,24,25,13,12,17,18,14,15,16,19,20,31,32,26,27,28,29,30/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1d11;s11;s3d4;s5d6;s2d13;s7d8;s9d10;s12;;s13;;;;s22s23s24;s14s19;s15s20;s16s20s24;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;/rC:-.8675,.4975,0;-.8675,1.5027,0;1.7335,-2.9975,0;-.0015,-2.9975,0;-2.5966,5.2579,0;-1.7291,6.7604,0;1.7335,-4.0027,0;-.0015,-4.0027,0;-3.4672,5.7605,0;-2.5997,7.263,0;.8675,.4975,0;;.8675,1.5027,0;.866,-2.5,0;-1.7321,5.7604,0;0,2.0104,0;.866,-4.5104,0;-3.4731,6.7656,0;0,-1,0;-.866,4.2604,0;1.735,2.0001,0;1.2321,5.6264,0;2.5981,5.2604,0;.866,4.2604,0;1.7321,4.7604,0;.866,-1.5,0;-.866,5.2604,0;0,3.7604,0;-.866,-1.5,0;-1.7321,3.7604,0;.866,-5.5104,0;-4.3391,7.2656,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-2.5959,4.7579,0;-1.2958,7.0098,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-3.8995,5.5092,0;-2.5982,7.763,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.799,5.3764,0;1.6651,5.8764,0;.9821,6.0594,0;2.3481,5.6934,0;2.8481,4.8274,0;3.0311,5.5104,0;.616,4.6934,0;1.116,3.8274,0;1.9821,4.3274,0;1.299,-1.25,0;-.433,5.5104,0;
Duplicates	CHEMBL5195442
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195442.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195442.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195442.sdf