CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107388 (7884)

Formula C₁₈H₁₄N₂O₄

MW 322.32

InChIKey GTHAQKPCTZWSIV-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 3.1

logP 3.1114

PSA 102.15

MR 91.1852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.73391

PM7_Total_Energy_ev -3951.71561

PM7_Electronic_Energy_ev -26466.09747

PM7_Dipole_Debye 4.23983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 339.03

PM7_COSMO_Volue_cubic_ang 364.23

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 3.043243806996053

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

SMILES c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc(c(c3)O)O

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

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,17,12,13,10,11,14,15,16,18,19,20,22,23,24,21/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d9;d6s10;d8s11;s7;s9d15;s13;s12;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;5.2006,-5.0005,0;3.4748,.0022,0;5.2049,-6.0005,0;3.4735,1.0079,0;3.4655,-5.0029,0;1.7371,0,0;1.7358,1.0057,0;4.3354,-4.4991,0;2.6038,-.4989,0;2.6012,1.5124,0;4.335,-6.5043,0;3.4609,-6.008,0;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;4.3393,-7.5043,0;2.5956,-6.5092,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.6333,-4.7499,0;3.9078,-.2478,0;5.6386,-6.2493,0;3.9064,1.258,0;3.0329,-4.7522,0;2.1706,-1.7488,0;3.0365,-3.249,0;2.1648,2.7612,0;4.7734,-7.7524,0;2.5962,-7.0092,0;

Duplicates CHEMBL107388

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107388.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107388.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107388.sdf

Formula	C₁₈H₁₄N₂O₄
MW	322.32
InChIKey	GTHAQKPCTZWSIV-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	3.1
logP	3.1114
PSA	102.15
MR	91.1852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.73391
PM7_Total_Energy_ev	-3951.71561
PM7_Electronic_Energy_ev	-26466.09747
PM7_Dipole_Debye	4.23983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	339.03
PM7_COSMO_Volue_cubic_ang	364.23
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	3.043243806996053
OPENEYE_Name	3,4-dihydroxy-~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]benzamide
SMILES	c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc(c(c3)O)O
Canonical_SMILES	O=C(c1ccc(c(c1)O)O)N/N=C/c1ccc(c2c1cccc2)O
InChI	1/C18H14N2O4/c21-15-7-6-12(13-3-1-2-4-14(13)15)10-19-20-18(24)11-5-8-16(22)17(23)9-11/h1-10,21-23H,(H,20,24)/f/h20H
InChI_3D	1S/C18H14N2O4/c21-15-7-6-12(13-3-1-2-4-14(13)15)10-19-20-18(24)11-5-8-16(22)17(23)9-11/h1-10,21-23H,(H,20,24)/b19-10+
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,17,12,13,10,11,14,15,16,18,19,20,22,23,24,21/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d9;d6s10;d8s11;s7;s9d15;s13;s12;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;5.2006,-5.0005,0;3.4748,.0022,0;5.2049,-6.0005,0;3.4735,1.0079,0;3.4655,-5.0029,0;1.7371,0,0;1.7358,1.0057,0;4.3354,-4.4991,0;2.6038,-.4989,0;2.6012,1.5124,0;4.335,-6.5043,0;3.4609,-6.008,0;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;4.3393,-7.5043,0;2.5956,-6.5092,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.6333,-4.7499,0;3.9078,-.2478,0;5.6386,-6.2493,0;3.9064,1.258,0;3.0329,-4.7522,0;2.1706,-1.7488,0;3.0365,-3.249,0;2.1648,2.7612,0;4.7734,-7.7524,0;2.5962,-7.0092,0;
Duplicates	CHEMBL107388
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107388.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107388.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107388.sdf