CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107473 (7977)

Formula C₁₈H₁₂Cl₂N₂O₃

MW 375.21

InChIKey PAGAOVYMFMKTGG-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 5

logP 4.7126

PSA 81.92

MR 99.1822

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.50971

PM7_Total_Energy_ev -4163.36458

PM7_Electronic_Energy_ev -28220.53412

PM7_Dipole_Debye 2.7662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -1.279

PM7_COSMO_Area_square_ang 364.6

PM7_COSMO_Volue_cubic_ang 394.8

PM7_Electron_Affinity_ev 1.279

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 7.2

PM7_Global_Hardness_ev 3.6

PM7_Global_Softness_ev 0.2777777777777778

PM7_Chemical_Potential_ev -4.879

PM7_Electronigativity_ev 4.879

PM7_Back_Donation_Energy_ev -0.9

PM7_Electrophilicity_ev 3.306200138888889

OPENEYE_Name 3,5-dichloro-4-hydroxy-~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]benzamide

SMILES c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3cc(c(c(c3)Cl)O)Cl

Canonical_SMILES O=C(c1cc(Cl)c(c(c1)Cl)O)N/N=C/c1ccc(c2c1cccc2)O

InChI 1/C18H12Cl2N2O3/c19-14-7-11(8-15(20)17(14)24)18(25)22-21-9-10-5-6-16(23)13-4-2-1-3-12(10)13/h1-9,23-24H,(H,22,25)/f/h22H

InChI_3D 1S/C18H12Cl2N2O3/c19-14-7-11(8-15(20)17(14)24)18(25)22-21-9-10-5-6-16(23)13-4-2-1-3-12(10)13/h1-9,23-24H,(H,22,25)/b21-9+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,11,12,9,10,15,16,13,14,18,24,25,19,20,22,23,21/E:(7,8)(14,15)(19,20)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3;d4s9;d5s9;d7s8;d6s10;;s7d14;d8s14;s11;s12;w17;s18s19;d18;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s22;s23;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;3.47,-5.0003,0;5.2051,-5.0031,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;4.3354,-4.4991,0;2.6012,1.5124,0;4.3353,-6.5043,0;3.4655,-6.0003,0;5.2095,-6.0082,0;2.6037,-1.4989,0;4.3355,-3.4991,0;3.4696,-1.999,0;3.4695,-2.999,0;5.2016,-2.9992,0;2.5985,2.5124,0;4.3307,-7.5043,0;2.598,-6.4977,0;6.0747,-6.5096,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9064,1.258,0;3.0374,-4.7496,0;5.6378,-4.7525,0;2.1706,-1.7488,0;3.0365,-3.249,0;2.1648,2.7612,0;4.7626,-7.7562,0;

Duplicates CHEMBL107473

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107473.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107473.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107473.sdf

Formula	C₁₈H₁₂Cl₂N₂O₃
MW	375.21
InChIKey	PAGAOVYMFMKTGG-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	5
logP	4.7126
PSA	81.92
MR	99.1822
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.50971
PM7_Total_Energy_ev	-4163.36458
PM7_Electronic_Energy_ev	-28220.53412
PM7_Dipole_Debye	2.7662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-1.279
PM7_COSMO_Area_square_ang	364.6
PM7_COSMO_Volue_cubic_ang	394.8
PM7_Electron_Affinity_ev	1.279
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	7.2
PM7_Global_Hardness_ev	3.6
PM7_Global_Softness_ev	0.2777777777777778
PM7_Chemical_Potential_ev	-4.879
PM7_Electronigativity_ev	4.879
PM7_Back_Donation_Energy_ev	-0.9
PM7_Electrophilicity_ev	3.306200138888889
OPENEYE_Name	3,5-dichloro-4-hydroxy-~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]benzamide
SMILES	c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3cc(c(c(c3)Cl)O)Cl
Canonical_SMILES	O=C(c1cc(Cl)c(c(c1)Cl)O)N/N=C/c1ccc(c2c1cccc2)O
InChI	1/C18H12Cl2N2O3/c19-14-7-11(8-15(20)17(14)24)18(25)22-21-9-10-5-6-16(23)13-4-2-1-3-12(10)13/h1-9,23-24H,(H,22,25)/f/h22H
InChI_3D	1S/C18H12Cl2N2O3/c19-14-7-11(8-15(20)17(14)24)18(25)22-21-9-10-5-6-16(23)13-4-2-1-3-12(10)13/h1-9,23-24H,(H,22,25)/b21-9+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,11,12,9,10,15,16,13,14,18,24,25,19,20,22,23,21/E:(7,8)(14,15)(19,20)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3;d4s9;d5s9;d7s8;d6s10;;s7d14;d8s14;s11;s12;w17;s18s19;d18;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s22;s23;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;3.47,-5.0003,0;5.2051,-5.0031,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;4.3354,-4.4991,0;2.6012,1.5124,0;4.3353,-6.5043,0;3.4655,-6.0003,0;5.2095,-6.0082,0;2.6037,-1.4989,0;4.3355,-3.4991,0;3.4696,-1.999,0;3.4695,-2.999,0;5.2016,-2.9992,0;2.5985,2.5124,0;4.3307,-7.5043,0;2.598,-6.4977,0;6.0747,-6.5096,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9064,1.258,0;3.0374,-4.7496,0;5.6378,-4.7525,0;2.1706,-1.7488,0;3.0365,-3.249,0;2.1648,2.7612,0;4.7626,-7.7562,0;
Duplicates	CHEMBL107473
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107473.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107473.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107473.sdf