CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192497 (2534882)

Formula C₂₁H₁₃Cl₂NO

MW 366.25

InChIKey YKRHTOIHIUKZNJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.57

logP 7.0009

PSA 22.12

MR 103.715

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.03207

PM7_Total_Energy_ev -3768.64904

PM7_Electronic_Energy_ev -27971.55709

PM7_Dipole_Debye 3.97984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -1.381

PM7_COSMO_Area_square_ang 360.43

PM7_COSMO_Volue_cubic_ang 404.02

PM7_Electron_Affinity_ev 1.381

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -5.2645

PM7_Electronigativity_ev 5.2645

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 3.56829667181666

OPENEYE_Name 2-(3,4-dichlorophenyl)-4-phenoxy-quinoline

SMILES c1ccc(cc1)Oc2cc(nc3c2cccc3)c4ccc(c(c4)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)c1cc(Oc2ccccc2)c2c(n1)cccc2

InChI 1/C21H13Cl2NO/c22-17-11-10-14(12-18(17)23)20-13-21(25-15-6-2-1-3-7-15)16-8-4-5-9-19(16)24-20/h1-13H

InChI_3D 1S/C21H13Cl2NO/c22-17-11-10-14(12-18(17)23)20-13-21(25-15-6-2-1-3-7-15)16-8-4-5-9-19(16)24-20/h1-13H

AuxInfo 1/0/N:1,4,5,2,3,9,10,6,8,7,11,12,13,15,17,14,19,20,16,21,18,24,25,22,23/E:(2,3)(6,7)/rA:38nCCCCCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;s4;d5;d7;;;d6;s7d12;d8s14;d9s10;d13s14;s11;s12d19;s13s15;s16d21;s17s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:5.8444,-3.4036,0;;0,1.0089,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,-.4993,0;4.3603,2.4968,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;5.2268,2.9959,0;5.2221,.9908,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;6.0954,2.49,0;6.0974,1.4848,0;3.4848,1.0014,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.9619,2.9892,0;6.9615,.9815,0;6.276,-3.656,0;-.4326,-.2506,0;-.4338,1.2576,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8712,-.9993,0;3.9282,2.7485,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;5.228,3.4959,0;5.2186,.4908,0;3.9121,-.2597,0;

Duplicates CHEMBL5192497

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192497.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192497.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192497.sdf

Formula	C₂₁H₁₃Cl₂NO
MW	366.25
InChIKey	YKRHTOIHIUKZNJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.57
logP	7.0009
PSA	22.12
MR	103.715
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.03207
PM7_Total_Energy_ev	-3768.64904
PM7_Electronic_Energy_ev	-27971.55709
PM7_Dipole_Debye	3.97984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-1.381
PM7_COSMO_Area_square_ang	360.43
PM7_COSMO_Volue_cubic_ang	404.02
PM7_Electron_Affinity_ev	1.381
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-5.2645
PM7_Electronigativity_ev	5.2645
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	3.56829667181666
OPENEYE_Name	2-(3,4-dichlorophenyl)-4-phenoxy-quinoline
SMILES	c1ccc(cc1)Oc2cc(nc3c2cccc3)c4ccc(c(c4)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)c1cc(Oc2ccccc2)c2c(n1)cccc2
InChI	1/C21H13Cl2NO/c22-17-11-10-14(12-18(17)23)20-13-21(25-15-6-2-1-3-7-15)16-8-4-5-9-19(16)24-20/h1-13H
InChI_3D	1S/C21H13Cl2NO/c22-17-11-10-14(12-18(17)23)20-13-21(25-15-6-2-1-3-7-15)16-8-4-5-9-19(16)24-20/h1-13H
AuxInfo	1/0/N:1,4,5,2,3,9,10,6,8,7,11,12,13,15,17,14,19,20,16,21,18,24,25,22,23/E:(2,3)(6,7)/rA:38nCCCCCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;s4;d5;d7;;;d6;s7d12;d8s14;d9s10;d13s14;s11;s12d19;s13s15;s16d21;s17s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:5.8444,-3.4036,0;;0,1.0089,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,-.4993,0;4.3603,2.4968,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;5.2268,2.9959,0;5.2221,.9908,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;6.0954,2.49,0;6.0974,1.4848,0;3.4848,1.0014,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.9619,2.9892,0;6.9615,.9815,0;6.276,-3.656,0;-.4326,-.2506,0;-.4338,1.2576,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8712,-.9993,0;3.9282,2.7485,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;5.228,3.4959,0;5.2186,.4908,0;3.9121,-.2597,0;
Duplicates	CHEMBL5192497
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192497.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192497.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192497.sdf