CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192324 (2534699)

Formula C₁₃H₈ClF₂NO

MW 267.67

InChIKey RVQABKIAXKOWQT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

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 3.39

logP 3.9036

PSA 29.96

MR 64.1895

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.52083

PM7_Total_Energy_ev -3383.68965

PM7_Electronic_Energy_ev -18747.23174

PM7_Dipole_Debye 1.37406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.208

PM7_LUMO_Energy_ev -1.522

PM7_COSMO_Area_square_ang 266.13

PM7_COSMO_Volue_cubic_ang 285.35

PM7_Electron_Affinity_ev 1.522

PM7_Ionization_Energy_ev 10.208

PM7_Energy_Gap_ev 8.686

PM7_Global_Hardness_ev 4.343

PM7_Global_Softness_ev 0.23025558369790466

PM7_Chemical_Potential_ev -5.865

PM7_Electronigativity_ev 5.865

PM7_Back_Donation_Energy_ev -1.08575

PM7_Electrophilicity_ev 3.9601916877734284

OPENEYE_Name (4-chlorophenyl)-[2-(difluoromethyl)-4-pyridyl]methanone

SMILES c1cc(ccc1C(=O)c2ccnc(c2)C(F)F)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)c1ccnc(c1)C(F)F

InChI 1/C13H8ClF2NO/c14-10-3-1-8(2-4-10)12(18)9-5-6-17-11(7-9)13(15)16/h1-7,13H

InChI_3D 1S/C13H8ClF2NO/c14-10-3-1-8(2-4-10)12(18)9-5-6-17-11(7-9)13(15)16/h1-7,13H

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,10,11,12,13,18,16,17,14,15/E:(1,2)(3,4)(15,16)/rA:26nCCCCCCCCCCCCCNOFFClHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s6;s8s9;s11;s7d11;d12;s13;s13;s10;s1;s2;s3;s4;s5;s6;s7;s13;/rC:-1.5126,-2.875,0;-2.3801,-1.3725,0;-2.3832,-3.3776,0;-3.2507,-1.8751,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.5155,-1.875,0;;-3.2566,-2.8802,0;.8675,1.5027,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;.866,-1.5,0;1.2376,2.8676,0;2.2324,1.1326,0;-4.1226,-3.3802,0;-1.0793,-3.1244,0;-2.3794,-.8725,0;-2.3817,-3.8776,0;-3.6829,-1.6238,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1687,2.2489,0;

Duplicates CHEMBL5192324

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192324.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192324.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192324.sdf

Formula	C₁₃H₈ClF₂NO
MW	267.67
InChIKey	RVQABKIAXKOWQT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
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	3.39
logP	3.9036
PSA	29.96
MR	64.1895
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.52083
PM7_Total_Energy_ev	-3383.68965
PM7_Electronic_Energy_ev	-18747.23174
PM7_Dipole_Debye	1.37406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.208
PM7_LUMO_Energy_ev	-1.522
PM7_COSMO_Area_square_ang	266.13
PM7_COSMO_Volue_cubic_ang	285.35
PM7_Electron_Affinity_ev	1.522
PM7_Ionization_Energy_ev	10.208
PM7_Energy_Gap_ev	8.686
PM7_Global_Hardness_ev	4.343
PM7_Global_Softness_ev	0.23025558369790466
PM7_Chemical_Potential_ev	-5.865
PM7_Electronigativity_ev	5.865
PM7_Back_Donation_Energy_ev	-1.08575
PM7_Electrophilicity_ev	3.9601916877734284
OPENEYE_Name	(4-chlorophenyl)-[2-(difluoromethyl)-4-pyridyl]methanone
SMILES	c1cc(ccc1C(=O)c2ccnc(c2)C(F)F)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)c1ccnc(c1)C(F)F
InChI	1/C13H8ClF2NO/c14-10-3-1-8(2-4-10)12(18)9-5-6-17-11(7-9)13(15)16/h1-7,13H
InChI_3D	1S/C13H8ClF2NO/c14-10-3-1-8(2-4-10)12(18)9-5-6-17-11(7-9)13(15)16/h1-7,13H
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,10,11,12,13,18,16,17,14,15/E:(1,2)(3,4)(15,16)/rA:26nCCCCCCCCCCCCCNOFFClHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s6;s8s9;s11;s7d11;d12;s13;s13;s10;s1;s2;s3;s4;s5;s6;s7;s13;/rC:-1.5126,-2.875,0;-2.3801,-1.3725,0;-2.3832,-3.3776,0;-3.2507,-1.8751,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.5155,-1.875,0;;-3.2566,-2.8802,0;.8675,1.5027,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;.866,-1.5,0;1.2376,2.8676,0;2.2324,1.1326,0;-4.1226,-3.3802,0;-1.0793,-3.1244,0;-2.3794,-.8725,0;-2.3817,-3.8776,0;-3.6829,-1.6238,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1687,2.2489,0;
Duplicates	CHEMBL5192324
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192324.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192324.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192324.sdf