CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108824 (9452)

Formula C₁₈H₁₂Cl₂N₂O₂

MW 359.21

InChIKey JBCMKCOMUDVHNE-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 1.39628

PM7_Total_Energy_ev -3868.53837

PM7_Electronic_Energy_ev -25998.64283

PM7_Dipole_Debye 3.92282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -1.329

PM7_COSMO_Area_square_ang 358.41

PM7_COSMO_Volue_cubic_ang 388.83

PM7_Electron_Affinity_ev 1.329

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -5.2035

PM7_Electronigativity_ev 5.2035

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 3.494181475029036

OPENEYE_Name ~{N}'-(3,4-dichlorobenzoyl)naphthalene-2-carbohydrazide

SMILES c1ccc2cc(ccc2c1)C(=O)NNC(=O)c3ccc(c(c3)Cl)Cl

Canonical_SMILES O=C(c1ccc2c(c1)cccc2)NNC(=O)c1ccc(c(c1)Cl)Cl

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,23,24,19,20,21,22/F:m/rA:36nCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;d3s5;d4s9s11;s6d9;s7d10;s8;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;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;6.0718,5.5086,0;6.9355,6.0126,0;2.6012,1.5124,0;6.942,4.0075,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.0706,4.5086,0;7.8069,5.5115,0;7.8146,4.5064,0;4.3394,1.5081,0;5.2047,4.0084,0;4.3391,2.5081,0;5.205,3.0084,0;5.2056,1.0084,0;4.3386,4.5081,0;8.6706,6.0156,0;8.6815,4.0079,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;5.6384,5.7579,0;6.934,6.5126,0;2.5999,2.0124,0;6.9414,3.5075,0;3.906,2.758,0;5.6381,2.7585,0;

Duplicates CHEMBL108824

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108824.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108824.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108824.sdf

Formula	C₁₈H₁₂Cl₂N₂O₂
MW	359.21
InChIKey	JBCMKCOMUDVHNE-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	1.39628
PM7_Total_Energy_ev	-3868.53837
PM7_Electronic_Energy_ev	-25998.64283
PM7_Dipole_Debye	3.92282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-1.329
PM7_COSMO_Area_square_ang	358.41
PM7_COSMO_Volue_cubic_ang	388.83
PM7_Electron_Affinity_ev	1.329
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-5.2035
PM7_Electronigativity_ev	5.2035
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	3.494181475029036
OPENEYE_Name	~{N}'-(3,4-dichlorobenzoyl)naphthalene-2-carbohydrazide
SMILES	c1ccc2cc(ccc2c1)C(=O)NNC(=O)c3ccc(c(c3)Cl)Cl
Canonical_SMILES	O=C(c1ccc2c(c1)cccc2)NNC(=O)c1ccc(c(c1)Cl)Cl
InChI	1/C18H12Cl2N2O2/c19-15-8-7-14(10-16(15)20)18(24)22-21-17(23)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H,21,23)(H,22,24)/f/h21-22H
InChI_3D	1S/C18H12Cl2N2O2/c19-15-8-7-14(10-16(15)20)18(24)22-21-17(23)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H,21,23)(H,22,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,23,24,19,20,21,22/F:m/rA:36nCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;d3s5;d4s9s11;s6d9;s7d10;s8;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;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;6.0718,5.5086,0;6.9355,6.0126,0;2.6012,1.5124,0;6.942,4.0075,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.0706,4.5086,0;7.8069,5.5115,0;7.8146,4.5064,0;4.3394,1.5081,0;5.2047,4.0084,0;4.3391,2.5081,0;5.205,3.0084,0;5.2056,1.0084,0;4.3386,4.5081,0;8.6706,6.0156,0;8.6815,4.0079,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;5.6384,5.7579,0;6.934,6.5126,0;2.5999,2.0124,0;6.9414,3.5075,0;3.906,2.758,0;5.6381,2.7585,0;
Duplicates	CHEMBL108824
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108824.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108824.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108824.sdf