CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107795 (8345)

Formula C₁₈H₁₄N₂O₄

MW 322.32

InChIKey DRSASEQBRALQAJ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.1114

PSA 102.15

MR 91.1852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.0325

PM7_Total_Energy_ev -3952.16156

PM7_Electronic_Energy_ev -26693.73105

PM7_Dipole_Debye 3.52398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 335.85

PM7_COSMO_Volue_cubic_ang 361.06

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 7.362

PM7_Global_Hardness_ev 3.681

PM7_Global_Softness_ev 0.271665308340125

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -0.92025

PM7_Electrophilicity_ev 3.121765281173594

OPENEYE_Name 2,4-dihydroxy-~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]benzamide

SMILES c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc(cc3O)O

Canonical_SMILES Oc1ccc(c(c1)O)C(=O)N/N=C/c1ccc(c2c1cccc2)O

InChI 1/C18H14N2O4/c21-12-6-7-15(17(23)9-12)18(24)20-19-10-11-5-8-16(22)14-4-2-1-3-13(11)14/h1-10,21-23H,(H,20,24)/f/h20H

InChI_3D 1S/C18H14N2O4/c21-12-6-7-15(17(23)9-12)18(24)20-19-10-11-5-8-16(22)14-4-2-1-3-13(11)14/h1-10,21-23H,(H,20,24)/b19-10+

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,17,12,14,10,11,13,15,16,18,19,20,22,23,24,21/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;d6;;d3;d4s10;d5s10;s6;s8d9;d7s11;s9d13;s12;s13;w17;s18s19;d18;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s22;s23;s24;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4633,-4.999,0;3.4735,1.0079,0;3.4631,-5.9991,0;5.1983,-6.0043,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;4.3354,-4.4991,0;4.3262,-6.5042,0;2.6012,1.5124,0;5.2073,-4.9992,0;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;4.3217,-7.5042,0;2.5985,2.5124,0;6.0748,-4.5019,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.0307,-4.7483,0;3.9064,1.258,0;3.0294,-6.2477,0;5.6298,-6.2569,0;2.1706,-1.7488,0;3.0365,-3.249,0;4.7536,-7.7562,0;2.1648,2.7612,0;6.0764,-4.0019,0;

Duplicates CHEMBL107795

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107795.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107795.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107795.sdf

Formula	C₁₈H₁₄N₂O₄
MW	322.32
InChIKey	DRSASEQBRALQAJ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.1114
PSA	102.15
MR	91.1852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.0325
PM7_Total_Energy_ev	-3952.16156
PM7_Electronic_Energy_ev	-26693.73105
PM7_Dipole_Debye	3.52398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	335.85
PM7_COSMO_Volue_cubic_ang	361.06
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	7.362
PM7_Global_Hardness_ev	3.681
PM7_Global_Softness_ev	0.271665308340125
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-0.92025
PM7_Electrophilicity_ev	3.121765281173594
OPENEYE_Name	2,4-dihydroxy-~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]benzamide
SMILES	c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc(cc3O)O
Canonical_SMILES	Oc1ccc(c(c1)O)C(=O)N/N=C/c1ccc(c2c1cccc2)O
InChI	1/C18H14N2O4/c21-12-6-7-15(17(23)9-12)18(24)20-19-10-11-5-8-16(22)14-4-2-1-3-13(11)14/h1-10,21-23H,(H,20,24)/f/h20H
InChI_3D	1S/C18H14N2O4/c21-12-6-7-15(17(23)9-12)18(24)20-19-10-11-5-8-16(22)14-4-2-1-3-13(11)14/h1-10,21-23H,(H,20,24)/b19-10+
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,17,12,14,10,11,13,15,16,18,19,20,22,23,24,21/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;d6;;d3;d4s10;d5s10;s6;s8d9;d7s11;s9d13;s12;s13;w17;s18s19;d18;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s22;s23;s24;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4633,-4.999,0;3.4735,1.0079,0;3.4631,-5.9991,0;5.1983,-6.0043,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;4.3354,-4.4991,0;4.3262,-6.5042,0;2.6012,1.5124,0;5.2073,-4.9992,0;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;4.3217,-7.5042,0;2.5985,2.5124,0;6.0748,-4.5019,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.0307,-4.7483,0;3.9064,1.258,0;3.0294,-6.2477,0;5.6298,-6.2569,0;2.1706,-1.7488,0;3.0365,-3.249,0;4.7536,-7.7562,0;2.1648,2.7612,0;6.0764,-4.0019,0;
Duplicates	CHEMBL107795
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107795.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107795.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107795.sdf