CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108653 (9275)

Formula C₁₈H₁₂Cl₂N₂O₂

MW 359.21

InChIKey COKBNZWCZJDMSP-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 5.0032

PSA 58.2

MR 94.6744

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.05326

PM7_Total_Energy_ev -3868.47561

PM7_Electronic_Energy_ev -26714.61898

PM7_Dipole_Debye 3.39699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -1.34

PM7_COSMO_Area_square_ang 352.7

PM7_COSMO_Volue_cubic_ang 389.34

PM7_Electron_Affinity_ev 1.34

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -5.2055

PM7_Electronigativity_ev 5.2055

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 3.5050097335402923

OPENEYE_Name ~{N}'-(3,4-dichlorobenzoyl)naphthalene-1-carbohydrazide

SMILES c1ccc2c(c1)cccc2C(=O)NNC(=O)c3ccc(c(c3)Cl)Cl

Canonical_SMILES O=C(c1ccc(c(c1)Cl)Cl)NNC(=O)c1cccc2c1cccc2

InChI 1/C18H12Cl2N2O2/c19-15-9-8-12(10-16(15)20)17(23)21-22-18(24)14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H,21,23)(H,22,24)/f/h21-22H

InChI_3D 1S/C18H12Cl2N2O2/c19-15-9-8-12(10-16(15)20)17(23)21-22-18(24)14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H,21,23)(H,22,24)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,10,11,13,12,14,15,16,17,18,23,24,19,20,21,22/F:m/rA:36nCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4s6;d5s11;s8d10;d7s12;s9;s10d15;s13;s14;s17;s18s19;d17;d18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1865,6.0206,0;5.1882,7.0206,0;3.4514,6.0185,0;1.7371,0,0;1.7358,1.0057,0;4.3226,5.517,0;2.6012,1.5124,0;4.3171,7.5222,0;3.4443,7.0237,0;4.3252,4.517,0;2.5985,2.5124,0;3.4605,4.0147,0;3.4632,3.0147,0;5.1926,4.0193,0;1.7312,3.0101,0;4.3188,8.5222,0;2.5776,7.5226,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;5.6199,5.7711,0;5.6213,7.2705,0;3.0194,5.7667,0;3.0269,4.2635,0;3.8969,2.7659,0;

Duplicates CHEMBL108653

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108653.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108653.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108653.sdf

Formula	C₁₈H₁₂Cl₂N₂O₂
MW	359.21
InChIKey	COKBNZWCZJDMSP-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	5.0032
PSA	58.2
MR	94.6744
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.05326
PM7_Total_Energy_ev	-3868.47561
PM7_Electronic_Energy_ev	-26714.61898
PM7_Dipole_Debye	3.39699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-1.34
PM7_COSMO_Area_square_ang	352.7
PM7_COSMO_Volue_cubic_ang	389.34
PM7_Electron_Affinity_ev	1.34
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-5.2055
PM7_Electronigativity_ev	5.2055
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	3.5050097335402923
OPENEYE_Name	~{N}'-(3,4-dichlorobenzoyl)naphthalene-1-carbohydrazide
SMILES	c1ccc2c(c1)cccc2C(=O)NNC(=O)c3ccc(c(c3)Cl)Cl
Canonical_SMILES	O=C(c1ccc(c(c1)Cl)Cl)NNC(=O)c1cccc2c1cccc2
InChI	1/C18H12Cl2N2O2/c19-15-9-8-12(10-16(15)20)17(23)21-22-18(24)14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H,21,23)(H,22,24)/f/h21-22H
InChI_3D	1S/C18H12Cl2N2O2/c19-15-9-8-12(10-16(15)20)17(23)21-22-18(24)14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H,21,23)(H,22,24)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,10,11,13,12,14,15,16,17,18,23,24,19,20,21,22/F:m/rA:36nCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4s6;d5s11;s8d10;d7s12;s9;s10d15;s13;s14;s17;s18s19;d17;d18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1865,6.0206,0;5.1882,7.0206,0;3.4514,6.0185,0;1.7371,0,0;1.7358,1.0057,0;4.3226,5.517,0;2.6012,1.5124,0;4.3171,7.5222,0;3.4443,7.0237,0;4.3252,4.517,0;2.5985,2.5124,0;3.4605,4.0147,0;3.4632,3.0147,0;5.1926,4.0193,0;1.7312,3.0101,0;4.3188,8.5222,0;2.5776,7.5226,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;5.6199,5.7711,0;5.6213,7.2705,0;3.0194,5.7667,0;3.0269,4.2635,0;3.8969,2.7659,0;
Duplicates	CHEMBL108653
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108653.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108653.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108653.sdf