CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112008 (13126)

Formula C₁₆H₁₀Cl₂N₂O₂

MW 333.17

InChIKey FXNXLIPPCADFKS-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.49778

PSA 73.12

MR 86.5145

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.35273

PM7_Total_Energy_ev -3595.96966

PM7_Electronic_Energy_ev -23408.30908

PM7_Dipole_Debye 5.13735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.415

PM7_LUMO_Energy_ev -1.494

PM7_COSMO_Area_square_ang 332.2

PM7_COSMO_Volue_cubic_ang 363.89

PM7_Electron_Affinity_ev 1.494

PM7_Ionization_Energy_ev 9.415

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -5.4545

PM7_Electronigativity_ev 5.4545

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 3.756037148087363

OPENEYE_Name (~{Z})-~{N},3-bis(4-chlorophenyl)-2-cyano-3-hydroxy-prop-2-enamide

SMILES C(#N)C(=C(c1ccc(cc1)Cl)O)C(=O)Nc2ccc(cc2)Cl

Canonical_SMILES N#C/C(=C(c1ccc(cc1)Cl)/O)/C(=O)Nc1ccc(cc1)Cl

InChI 1/C16H10Cl2N2O2/c17-11-3-1-10(2-4-11)15(21)14(9-19)16(22)20-13-7-5-12(18)6-8-13/h1-8,21H,(H,20,22)/f/h20H

InChI_3D 1S/C16H10Cl2N2O2/c17-11-3-1-10(2-4-11)15(21)14(9-19)16(22)20-13-7-5-12(18)6-8-13/h1-8,21H,(H,20,22)/b15-14-

AuxInfo 1/1/N:2,3,6,7,8,9,4,5,1,10,12,13,11,14,15,16,21,22,17,18,20,19/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s2d3;s4d5;s6d7;s8d9;s1;s10w14;s14;t1;s11s16;d16;s15;s12;s13;s2;s3;s4;s5;s6;s7;s8;s9;s18;s20;/rC:-1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8645,-4.4975,0;-2.5996,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8645,-5.5027,0;-2.5995,-5.5027,0;;-1.732,-4,0;0,2.0104,0;-1.732,-6.0104,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;-2.5981,-.5,0;-1.7321,-3,0;0,-3,0;.866,-1.5,0;0,3.0104,0;-1.732,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,-4.2469,0;-3.0322,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,-5.7514,0;-3.0333,-5.7514,0;-2.1651,-2.75,0;.866,-2,0;

Duplicates CHEMBL112008

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112008.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112008.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112008.sdf

Formula	C₁₆H₁₀Cl₂N₂O₂
MW	333.17
InChIKey	FXNXLIPPCADFKS-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.49778
PSA	73.12
MR	86.5145
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.35273
PM7_Total_Energy_ev	-3595.96966
PM7_Electronic_Energy_ev	-23408.30908
PM7_Dipole_Debye	5.13735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.415
PM7_LUMO_Energy_ev	-1.494
PM7_COSMO_Area_square_ang	332.2
PM7_COSMO_Volue_cubic_ang	363.89
PM7_Electron_Affinity_ev	1.494
PM7_Ionization_Energy_ev	9.415
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-5.4545
PM7_Electronigativity_ev	5.4545
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	3.756037148087363
OPENEYE_Name	(~{Z})-~{N},3-bis(4-chlorophenyl)-2-cyano-3-hydroxy-prop-2-enamide
SMILES	C(#N)C(=C(c1ccc(cc1)Cl)O)C(=O)Nc2ccc(cc2)Cl
Canonical_SMILES	N#C/C(=C(c1ccc(cc1)Cl)/O)/C(=O)Nc1ccc(cc1)Cl
InChI	1/C16H10Cl2N2O2/c17-11-3-1-10(2-4-11)15(21)14(9-19)16(22)20-13-7-5-12(18)6-8-13/h1-8,21H,(H,20,22)/f/h20H
InChI_3D	1S/C16H10Cl2N2O2/c17-11-3-1-10(2-4-11)15(21)14(9-19)16(22)20-13-7-5-12(18)6-8-13/h1-8,21H,(H,20,22)/b15-14-
AuxInfo	1/1/N:2,3,6,7,8,9,4,5,1,10,12,13,11,14,15,16,21,22,17,18,20,19/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s2d3;s4d5;s6d7;s8d9;s1;s10w14;s14;t1;s11s16;d16;s15;s12;s13;s2;s3;s4;s5;s6;s7;s8;s9;s18;s20;/rC:-1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8645,-4.4975,0;-2.5996,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8645,-5.5027,0;-2.5995,-5.5027,0;;-1.732,-4,0;0,2.0104,0;-1.732,-6.0104,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;-2.5981,-.5,0;-1.7321,-3,0;0,-3,0;.866,-1.5,0;0,3.0104,0;-1.732,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,-4.2469,0;-3.0322,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,-5.7514,0;-3.0333,-5.7514,0;-2.1651,-2.75,0;.866,-2,0;
Duplicates	CHEMBL112008
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112008.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112008.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112008.sdf