CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104338 (4498)

Formula C₂₀H₁₈N₂O₄

MW 350.37

InChIKey MQVSQHUQOOXBBV-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 3.7174

PSA 80.15

MR 100.123

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.85191

PM7_Total_Energy_ev -4250.74042

PM7_Electronic_Energy_ev -30616.37412

PM7_Dipole_Debye 2.93745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.22

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 377.52

PM7_COSMO_Volue_cubic_ang 406.79

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 8.22

PM7_Energy_Gap_ev 7.327

PM7_Global_Hardness_ev 3.6635

PM7_Global_Softness_ev 0.2729630135116692

PM7_Chemical_Potential_ev -4.5565

PM7_Electronigativity_ev 4.5565

PM7_Back_Donation_Energy_ev -0.915875

PM7_Electrophilicity_ev 2.8335870410809334

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

SMILES c1ccc2c(c1)c(ccc2OC)C=NNC(=O)c3ccc(c(c3)OC)O

Canonical_SMILES COc1cc(ccc1O)C(=O)N/N=C/c1ccc(c2c1cccc2)OC

InChI 1/C20H18N2O4/c1-25-18-10-8-14(15-5-3-4-6-16(15)18)12-21-22-20(24)13-7-9-17(23)19(11-13)26-2/h3-12,23H,1-2H3,(H,22,24)/f/h22H

InChI_3D 1S/C20H18N2O4/c1-25-18-10-8-14(15-5-3-4-6-16(15)18)12-21-22-20(24)13-7-9-17(23)19(11-13)26-2/h3-12,23H,1-2H3,(H,22,24)/b21-12+

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,17,12,13,10,11,15,14,16,18,21,22,24,23,25,26/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d9;d6s10;d8s11;s7;s9d15;s13;s12;;;w17;s18s21;d18;s15;s14s19;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s19;s20;s20;s20;s22;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;3.4632,3.0147,0;2.5969,-7.5092,0;3.4696,-1.999,0;3.4695,-2.999,0;5.2016,-2.9992,0;4.3393,-7.5043,0;2.5985,2.5124,0;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;3.2121,3.4471,0;3.7144,2.5824,0;3.8956,3.2659,0;3.0969,-7.5085,0;2.0969,-7.5098,0;2.5976,-8.0092,0;3.0365,-3.249,0;4.7734,-7.7524,0;

Duplicates CHEMBL104338

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104338.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104338.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104338.sdf

Formula	C₂₀H₁₈N₂O₄
MW	350.37
InChIKey	MQVSQHUQOOXBBV-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	3.7174
PSA	80.15
MR	100.123
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.85191
PM7_Total_Energy_ev	-4250.74042
PM7_Electronic_Energy_ev	-30616.37412
PM7_Dipole_Debye	2.93745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.22
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	377.52
PM7_COSMO_Volue_cubic_ang	406.79
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	8.22
PM7_Energy_Gap_ev	7.327
PM7_Global_Hardness_ev	3.6635
PM7_Global_Softness_ev	0.2729630135116692
PM7_Chemical_Potential_ev	-4.5565
PM7_Electronigativity_ev	4.5565
PM7_Back_Donation_Energy_ev	-0.915875
PM7_Electrophilicity_ev	2.8335870410809334
OPENEYE_Name	4-hydroxy-3-methoxy-~{N}-[(~{E})-(4-methoxy-1-naphthyl)methyleneamino]benzamide
SMILES	c1ccc2c(c1)c(ccc2OC)C=NNC(=O)c3ccc(c(c3)OC)O
Canonical_SMILES	COc1cc(ccc1O)C(=O)N/N=C/c1ccc(c2c1cccc2)OC
InChI	1/C20H18N2O4/c1-25-18-10-8-14(15-5-3-4-6-16(15)18)12-21-22-20(24)13-7-9-17(23)19(11-13)26-2/h3-12,23H,1-2H3,(H,22,24)/f/h22H
InChI_3D	1S/C20H18N2O4/c1-25-18-10-8-14(15-5-3-4-6-16(15)18)12-21-22-20(24)13-7-9-17(23)19(11-13)26-2/h3-12,23H,1-2H3,(H,22,24)/b21-12+
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,17,12,13,10,11,15,14,16,18,21,22,24,23,25,26/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d9;d6s10;d8s11;s7;s9d15;s13;s12;;;w17;s18s21;d18;s15;s14s19;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s19;s20;s20;s20;s22;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;3.4632,3.0147,0;2.5969,-7.5092,0;3.4696,-1.999,0;3.4695,-2.999,0;5.2016,-2.9992,0;4.3393,-7.5043,0;2.5985,2.5124,0;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;3.2121,3.4471,0;3.7144,2.5824,0;3.8956,3.2659,0;3.0969,-7.5085,0;2.0969,-7.5098,0;2.5976,-8.0092,0;3.0365,-3.249,0;4.7734,-7.7524,0;
Duplicates	CHEMBL104338
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104338.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104338.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104338.sdf