CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189935 (2532078)

Formula C₂₁H₁₄ClNO

MW 331.8

InChIKey XEEHIIBNSQVNDK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

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 5.96

logP 6.3475

PSA 22.12

MR 98.705

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.51005

PM7_Total_Energy_ev -3515.23093

PM7_Electronic_Energy_ev -25941.89073

PM7_Dipole_Debye 3.58798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 343.77

PM7_COSMO_Volue_cubic_ang 382.2

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 3.3994232939969216

OPENEYE_Name 2-(4-chlorophenyl)-4-phenoxy-quinoline

SMILES c1ccc(cc1)Oc2cc(nc3c2cccc3)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)c1cc(Oc2ccccc2)c2c(n1)cccc2

InChI 1/C21H14ClNO/c22-16-12-10-15(11-13-16)20-14-21(24-17-6-2-1-3-7-17)18-8-4-5-9-19(18)23-20/h1-14H

InChI_3D 1S/C21H14ClNO/c22-16-12-10-15(11-13-16)20-14-21(24-17-6-2-1-3-7-17)18-8-4-5-9-19(18)23-20/h1-14H

AuxInfo 1/0/N:1,4,5,2,3,10,11,6,9,7,8,12,13,14,16,20,18,15,17,21,19,24,22,23/E:(2,3)(6,7)(10,11)(12,13)/rA:38nCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3;s4;d5;d7;s8;;d6;s7d8;d9s15;d10s11;d14s15;s12d13;s14s16;s17d21;s18s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:5.8444,-3.4036,0;;0,1.0089,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;5.2291,2.9948,0;6.0886,1.4876,0;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;6.0999,2.4927,0;3.4848,1.0014,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.9686,2.988,0;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;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;5.2303,3.4948,0;6.5195,1.234,0;3.9121,-.2597,0;

Duplicates CHEMBL5189935

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189935.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189935.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189935.sdf

Formula	C₂₁H₁₄ClNO
MW	331.8
InChIKey	XEEHIIBNSQVNDK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
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	5.96
logP	6.3475
PSA	22.12
MR	98.705
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.51005
PM7_Total_Energy_ev	-3515.23093
PM7_Electronic_Energy_ev	-25941.89073
PM7_Dipole_Debye	3.58798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	343.77
PM7_COSMO_Volue_cubic_ang	382.2
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	3.3994232939969216
OPENEYE_Name	2-(4-chlorophenyl)-4-phenoxy-quinoline
SMILES	c1ccc(cc1)Oc2cc(nc3c2cccc3)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)c1cc(Oc2ccccc2)c2c(n1)cccc2
InChI	1/C21H14ClNO/c22-16-12-10-15(11-13-16)20-14-21(24-17-6-2-1-3-7-17)18-8-4-5-9-19(18)23-20/h1-14H
InChI_3D	1S/C21H14ClNO/c22-16-12-10-15(11-13-16)20-14-21(24-17-6-2-1-3-7-17)18-8-4-5-9-19(18)23-20/h1-14H
AuxInfo	1/0/N:1,4,5,2,3,10,11,6,9,7,8,12,13,14,16,20,18,15,17,21,19,24,22,23/E:(2,3)(6,7)(10,11)(12,13)/rA:38nCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3;s4;d5;d7;s8;;d6;s7d8;d9s15;d10s11;d14s15;s12d13;s14s16;s17d21;s18s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:5.8444,-3.4036,0;;0,1.0089,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;5.2291,2.9948,0;6.0886,1.4876,0;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;6.0999,2.4927,0;3.4848,1.0014,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.9686,2.988,0;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;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;5.2303,3.4948,0;6.5195,1.234,0;3.9121,-.2597,0;
Duplicates	CHEMBL5189935
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189935.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189935.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189935.sdf