CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186151 (2527977)

Formula C₁₆H₁₁Cl₂NO

MW 304.18

InChIKey WOPKEPYSJFUWAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.94

logP 5.2172

PSA 22.12

MR 83.691

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.79739

PM7_Total_Energy_ev -3128.01197

PM7_Electronic_Energy_ev -20537.76358

PM7_Dipole_Debye 4.52786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 304.6

PM7_COSMO_Volue_cubic_ang 330.79

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -5.096

PM7_Electronigativity_ev 5.096

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 3.333660590500642

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

SMILES c1ccc2c(c1)c(cc(n2)c3ccc(c(c3)Cl)Cl)OC

Canonical_SMILES COc1cc(nc2c1cccc2)c1ccc(c(c1)Cl)Cl

InChI 1/C16H11Cl2NO/c1-20-16-9-15(10-6-7-12(17)13(18)8-10)19-14-5-3-2-4-11(14)16/h2-9H,1H3

InChI_3D 1S/C16H11Cl2NO/c1-20-16-9-15(10-6-7-12(17)13(18)8-10)19-14-5-3-2-4-11(14)16/h2-9H,1H3

AuxInfo 1/0/N:16,1,2,3,5,4,6,7,8,10,9,13,14,11,15,12,19,20,17,18/rA:31nCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d5s9;d8s9;s6;s7d13;s8s10;;s11d15;s12s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;/rC:;0,1.0089,0;.8707,-.4993,0;4.3603,2.4968,0;.8707,1.5185,0;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;2.6039,-.5053,0;6.0954,2.49,0;6.0974,1.4848,0;3.4848,1.0014,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.9619,2.9892,0;6.9615,.9815,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9282,2.7485,0;.8707,2.0185,0;5.228,3.4959,0;5.2186,.4908,0;3.9121,-.2597,0;3.714,-1.5785,0;3.2091,-2.4417,0;3.8932,-2.2625,0;

Duplicates CHEMBL5186151

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186151.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186151.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186151.sdf

Formula	C₁₆H₁₁Cl₂NO
MW	304.18
InChIKey	WOPKEPYSJFUWAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.94
logP	5.2172
PSA	22.12
MR	83.691
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.79739
PM7_Total_Energy_ev	-3128.01197
PM7_Electronic_Energy_ev	-20537.76358
PM7_Dipole_Debye	4.52786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	304.6
PM7_COSMO_Volue_cubic_ang	330.79
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-5.096
PM7_Electronigativity_ev	5.096
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	3.333660590500642
OPENEYE_Name	2-(3,4-dichlorophenyl)-4-methoxy-quinoline
SMILES	c1ccc2c(c1)c(cc(n2)c3ccc(c(c3)Cl)Cl)OC
Canonical_SMILES	COc1cc(nc2c1cccc2)c1ccc(c(c1)Cl)Cl
InChI	1/C16H11Cl2NO/c1-20-16-9-15(10-6-7-12(17)13(18)8-10)19-14-5-3-2-4-11(14)16/h2-9H,1H3
InChI_3D	1S/C16H11Cl2NO/c1-20-16-9-15(10-6-7-12(17)13(18)8-10)19-14-5-3-2-4-11(14)16/h2-9H,1H3
AuxInfo	1/0/N:16,1,2,3,5,4,6,7,8,10,9,13,14,11,15,12,19,20,17,18/rA:31nCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d5s9;d8s9;s6;s7d13;s8s10;;s11d15;s12s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;/rC:;0,1.0089,0;.8707,-.4993,0;4.3603,2.4968,0;.8707,1.5185,0;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;2.6039,-.5053,0;6.0954,2.49,0;6.0974,1.4848,0;3.4848,1.0014,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.9619,2.9892,0;6.9615,.9815,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9282,2.7485,0;.8707,2.0185,0;5.228,3.4959,0;5.2186,.4908,0;3.9121,-.2597,0;3.714,-1.5785,0;3.2091,-2.4417,0;3.8932,-2.2625,0;
Duplicates	CHEMBL5186151
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186151.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186151.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186151.sdf