CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192542 (2534938)

Formula C₁₅H₁₂Cl₂N₂O₃

MW 339.18

InChIKey LZOQJBQVXOVQNR-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.8586

PSA 67.43

MR 83.6604

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.65949

PM7_Total_Energy_ev -3795.39265

PM7_Electronic_Energy_ev -24195.98328

PM7_Dipole_Debye 3.68832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -1.295

PM7_COSMO_Area_square_ang 343.76

PM7_COSMO_Volue_cubic_ang 364.55

PM7_Electron_Affinity_ev 1.295

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 7.814

PM7_Global_Hardness_ev 3.907

PM7_Global_Softness_ev 0.2559508574353724

PM7_Chemical_Potential_ev -5.202

PM7_Electronigativity_ev 5.202

PM7_Back_Donation_Energy_ev -0.97675

PM7_Electrophilicity_ev 3.4631179933452776

OPENEYE_Name 3,5-dichloro-~{N}'-(4-methoxybenzoyl)benzohydrazide

SMILES c1cc(ccc1C(=O)NNC(=O)c2cc(cc(c2)Cl)Cl)OC

Canonical_SMILES COc1ccc(cc1)C(=O)NNC(=O)c1cc(Cl)cc(c1)Cl

InChI 1/C15H12Cl2N2O3/c1-22-13-4-2-9(3-5-13)14(20)18-19-15(21)10-6-11(16)8-12(17)7-10/h2-8H,1H3,(H,18,20)(H,19,21)/f/h18-19H

InChI_3D 1S/C15H12Cl2N2O3/c1-22-13-4-2-9(3-5-13)14(20)18-19-15(21)10-6-11(16)8-12(17)7-10/h2-8H,1H3,(H,18,20)(H,19,21)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,9,11,12,10,13,14,21,22,16,17,18,19,20/E:(2,3)(4,5)(6,7)(11,12)(16,17)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9;;s13;s14s16;d13;d14;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8667,-4.5013,0;2.6018,-4.5039,0;1.7322,-6.0052,0;;1.7321,-4,0;0,2.0104,0;.8624,-5.5013,0;2.6063,-5.509,0;0,-1,0;1.7321,-3,0;-.866,3.5104,0;.866,-1.5,0;.866,-2.5,0;-.866,-1.5,0;2.5981,-2.5,0;0,3.0104,0;-.0051,-5.9988,0;3.4716,-6.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,-4.2506,0;3.0345,-4.2532,0;1.73,-6.5052,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.299,-1.25,0;.433,-2.75,0;

Duplicates CHEMBL5192542

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192542.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192542.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192542.sdf

Formula	C₁₅H₁₂Cl₂N₂O₃
MW	339.18
InChIKey	LZOQJBQVXOVQNR-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.8586
PSA	67.43
MR	83.6604
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.65949
PM7_Total_Energy_ev	-3795.39265
PM7_Electronic_Energy_ev	-24195.98328
PM7_Dipole_Debye	3.68832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-1.295
PM7_COSMO_Area_square_ang	343.76
PM7_COSMO_Volue_cubic_ang	364.55
PM7_Electron_Affinity_ev	1.295
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	7.814
PM7_Global_Hardness_ev	3.907
PM7_Global_Softness_ev	0.2559508574353724
PM7_Chemical_Potential_ev	-5.202
PM7_Electronigativity_ev	5.202
PM7_Back_Donation_Energy_ev	-0.97675
PM7_Electrophilicity_ev	3.4631179933452776
OPENEYE_Name	3,5-dichloro-~{N}'-(4-methoxybenzoyl)benzohydrazide
SMILES	c1cc(ccc1C(=O)NNC(=O)c2cc(cc(c2)Cl)Cl)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)NNC(=O)c1cc(Cl)cc(c1)Cl
InChI	1/C15H12Cl2N2O3/c1-22-13-4-2-9(3-5-13)14(20)18-19-15(21)10-6-11(16)8-12(17)7-10/h2-8H,1H3,(H,18,20)(H,19,21)/f/h18-19H
InChI_3D	1S/C15H12Cl2N2O3/c1-22-13-4-2-9(3-5-13)14(20)18-19-15(21)10-6-11(16)8-12(17)7-10/h2-8H,1H3,(H,18,20)(H,19,21)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,9,11,12,10,13,14,21,22,16,17,18,19,20/E:(2,3)(4,5)(6,7)(11,12)(16,17)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9;;s13;s14s16;d13;d14;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8667,-4.5013,0;2.6018,-4.5039,0;1.7322,-6.0052,0;;1.7321,-4,0;0,2.0104,0;.8624,-5.5013,0;2.6063,-5.509,0;0,-1,0;1.7321,-3,0;-.866,3.5104,0;.866,-1.5,0;.866,-2.5,0;-.866,-1.5,0;2.5981,-2.5,0;0,3.0104,0;-.0051,-5.9988,0;3.4716,-6.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,-4.2506,0;3.0345,-4.2532,0;1.73,-6.5052,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.299,-1.25,0;.433,-2.75,0;
Duplicates	CHEMBL5192542
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192542.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192542.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192542.sdf