CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102963 (3072)

Formula C₁₆H₁₁ClN₂

MW 266.73

InChIKey FGBHEMFZPFXRMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.464

PSA 25.78

MR 77.914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.81845

PM7_Total_Energy_ev -2752.08238

PM7_Electronic_Energy_ev -17428.2304

PM7_Dipole_Debye 2.08783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 289.06

PM7_COSMO_Volue_cubic_ang 308.28

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -5.287

PM7_Electronigativity_ev 5.287

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 3.384064043583535

OPENEYE_Name 5-(4-chlorophenyl)-2-(2-pyridyl)pyridine

SMILES c1ccnc(c1)c2ccc(cn2)c3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)c1ccc(nc1)c1ccccn1

InChI 1/C16H11ClN2/c17-14-7-4-12(5-8-14)13-6-9-16(19-11-13)15-3-1-2-10-18-15/h1-11H

InChI_3D 1S/C16H11ClN2/c17-14-7-4-12(5-8-14)13-6-9-16(19-11-13)15-3-1-2-10-18-15/h1-11H

AuxInfo 1/0/N:1,2,8,3,4,5,6,7,9,10,11,12,13,14,15,16,19,17,18/E:(4,5)(7,8)/rA:30nCCCCCCCCCCCCCCCCNNClHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;d5;s2;;s3d4;s5d11s12;s6d7;d8;s9s15;d10s15;s11d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;-.8675,.4975,0;4.353,4.4835,0;5.2095,2.9746,0;3.4701,1.9898,0;5.2272,4.9797,0;6.0837,3.4708,0;.8675,.4975,0;2.6025,1.4924,0;-.8675,1.5027,0;2.6113,3.4976,0;4.3486,3.4834,0;3.4789,2.9898,0;6.097,4.4758,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;1.735,3.0053,0;6.9667,4.9694,0;0,-.5,0;-1.3001,.2469,0;3.9215,4.736,0;5.2051,2.4746,0;3.9016,1.7373,0;5.2294,5.4796,0;6.5141,3.2163,0;1.3001,.2469,0;2.6003,.9924,0;-1.3012,1.7514,0;2.6158,3.9975,0;

Duplicates CHEMBL102963

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102963.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102963.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102963.sdf

Formula	C₁₆H₁₁ClN₂
MW	266.73
InChIKey	FGBHEMFZPFXRMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.464
PSA	25.78
MR	77.914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.81845
PM7_Total_Energy_ev	-2752.08238
PM7_Electronic_Energy_ev	-17428.2304
PM7_Dipole_Debye	2.08783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	289.06
PM7_COSMO_Volue_cubic_ang	308.28
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-5.287
PM7_Electronigativity_ev	5.287
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	3.384064043583535
OPENEYE_Name	5-(4-chlorophenyl)-2-(2-pyridyl)pyridine
SMILES	c1ccnc(c1)c2ccc(cn2)c3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)c1ccc(nc1)c1ccccn1
InChI	1/C16H11ClN2/c17-14-7-4-12(5-8-14)13-6-9-16(19-11-13)15-3-1-2-10-18-15/h1-11H
InChI_3D	1S/C16H11ClN2/c17-14-7-4-12(5-8-14)13-6-9-16(19-11-13)15-3-1-2-10-18-15/h1-11H
AuxInfo	1/0/N:1,2,8,3,4,5,6,7,9,10,11,12,13,14,15,16,19,17,18/E:(4,5)(7,8)/rA:30nCCCCCCCCCCCCCCCCNNClHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;d5;s2;;s3d4;s5d11s12;s6d7;d8;s9s15;d10s15;s11d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;-.8675,.4975,0;4.353,4.4835,0;5.2095,2.9746,0;3.4701,1.9898,0;5.2272,4.9797,0;6.0837,3.4708,0;.8675,.4975,0;2.6025,1.4924,0;-.8675,1.5027,0;2.6113,3.4976,0;4.3486,3.4834,0;3.4789,2.9898,0;6.097,4.4758,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;1.735,3.0053,0;6.9667,4.9694,0;0,-.5,0;-1.3001,.2469,0;3.9215,4.736,0;5.2051,2.4746,0;3.9016,1.7373,0;5.2294,5.4796,0;6.5141,3.2163,0;1.3001,.2469,0;2.6003,.9924,0;-1.3012,1.7514,0;2.6158,3.9975,0;
Duplicates	CHEMBL102963
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102963.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102963.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102963.sdf