CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187461_t0 (2529382)

Formula C₂₁H₁₆ClN₃O₂

MW 377.83

InChIKey YZHQMFNEXBQKHA-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.66

logP 4.9738

PSA 67.01

MR 106.865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.32745

PM7_Total_Energy_ev -4210.00564

PM7_Electronic_Energy_ev -29916.28046

PM7_Dipole_Debye 8.92276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 395.08

PM7_COSMO_Volue_cubic_ang 425.13

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -5.021

PM7_Electronigativity_ev 5.021

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 3.1139378705533596

OPENEYE_Name 2-[4-(5-chloro-1~{H}-benzimidazol-2-yl)phenoxy]-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)NC(=O)COc2ccc(cc2)c3nc4cc(ccc4[nH]3)Cl

Canonical_SMILES O=C(Nc1ccccc1)COc1ccc(cc1)c1nc2c([nH]1)ccc(c2)Cl

InChI 1/C21H16ClN3O2/c22-15-8-11-18-19(12-15)25-21(24-18)14-6-9-17(10-7-14)27-13-20(26)23-16-4-2-1-3-5-16/h1-12H,13H2,(H,23,26)(H,24,25)/f/h23-24H

InChI_3D 1S/C21H16ClN3O2/c22-15-8-11-18-19(12-15)25-21(24-18)14-6-9-17(10-7-14)27-13-20(26)23-16-4-2-1-3-5-16/h1-12H,13H2,(H,23,26)(H,24,25)

AuxInfo 1/1/N:1,2,3,7,8,4,5,11,9,10,6,12,21,13,18,16,17,15,14,20,19,27,24,23,22,25,26/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s4d5;s12;s6d14;d7s8;s9d10;s11d12;s13;;s20;s14d19;s15s19;s16s20;d20;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;s24;/rC:9.3011,4.7019,0;9.8037,3.8373,0;8.3011,4.7048,0;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;9.3011,2.9668,0;7.7985,3.8342,0;5.7884,.364,0;5.7886,-1.371,0;;.868,-1.5037,0;4.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;8.296,2.9608,0;6.2962,-.5034,0;0,-1.0058,0;3.2858,-.5036,0;8.2961,1.2287,0;7.7961,.3627,0;2.6938,-1.3184,0;2.6938,.311,0;7.796,2.0947,0;9.2961,1.2288,0;7.2962,-.5034,0;-.8653,-1.507,0;9.5511,5.1349,0;10.3037,3.8381,0;8.0517,5.1381,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;9.5524,2.5345,0;7.2985,3.8356,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.8677,-2.0037,0;8.2292,.1127,0;7.3631,.6127,0;2.8483,.7865,0;7.296,2.0947,0;

Duplicates CHEMBL5187461_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187461_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187461_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187461_t0.sdf

Formula	C₂₁H₁₆ClN₃O₂
MW	377.83
InChIKey	YZHQMFNEXBQKHA-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.66
logP	4.9738
PSA	67.01
MR	106.865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.32745
PM7_Total_Energy_ev	-4210.00564
PM7_Electronic_Energy_ev	-29916.28046
PM7_Dipole_Debye	8.92276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	395.08
PM7_COSMO_Volue_cubic_ang	425.13
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-5.021
PM7_Electronigativity_ev	5.021
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	3.1139378705533596
OPENEYE_Name	2-[4-(5-chloro-1~{H}-benzimidazol-2-yl)phenoxy]-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)NC(=O)COc2ccc(cc2)c3nc4cc(ccc4[nH]3)Cl
Canonical_SMILES	O=C(Nc1ccccc1)COc1ccc(cc1)c1nc2c([nH]1)ccc(c2)Cl
InChI	1/C21H16ClN3O2/c22-15-8-11-18-19(12-15)25-21(24-18)14-6-9-17(10-7-14)27-13-20(26)23-16-4-2-1-3-5-16/h1-12H,13H2,(H,23,26)(H,24,25)/f/h23-24H
InChI_3D	1S/C21H16ClN3O2/c22-15-8-11-18-19(12-15)25-21(24-18)14-6-9-17(10-7-14)27-13-20(26)23-16-4-2-1-3-5-16/h1-12H,13H2,(H,23,26)(H,24,25)
AuxInfo	1/1/N:1,2,3,7,8,4,5,11,9,10,6,12,21,13,18,16,17,15,14,20,19,27,24,23,22,25,26/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s4d5;s12;s6d14;d7s8;s9d10;s11d12;s13;;s20;s14d19;s15s19;s16s20;d20;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;s24;/rC:9.3011,4.7019,0;9.8037,3.8373,0;8.3011,4.7048,0;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;9.3011,2.9668,0;7.7985,3.8342,0;5.7884,.364,0;5.7886,-1.371,0;;.868,-1.5037,0;4.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;8.296,2.9608,0;6.2962,-.5034,0;0,-1.0058,0;3.2858,-.5036,0;8.2961,1.2287,0;7.7961,.3627,0;2.6938,-1.3184,0;2.6938,.311,0;7.796,2.0947,0;9.2961,1.2288,0;7.2962,-.5034,0;-.8653,-1.507,0;9.5511,5.1349,0;10.3037,3.8381,0;8.0517,5.1381,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;9.5524,2.5345,0;7.2985,3.8356,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.8677,-2.0037,0;8.2292,.1127,0;7.3631,.6127,0;2.8483,.7865,0;7.296,2.0947,0;
Duplicates	CHEMBL5187461_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187461_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187461_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187461_t0.sdf