CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107527 (8042)

Formula C₂₀H₁₈N₂O₃

MW 334.37

InChIKey GPTWBGSJEYYONT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.25

logP 4.0118

PSA 59.92

MR 98.1002

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.99471

PM7_Total_Energy_ev -3955.52631

PM7_Electronic_Energy_ev -28157.19024

PM7_Dipole_Debye 4.2559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.176

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 368.43

PM7_COSMO_Volue_cubic_ang 396.82

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 8.176

PM7_Energy_Gap_ev 7.323

PM7_Global_Hardness_ev 3.6615

PM7_Global_Softness_ev 0.27311211252219036

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -0.915375

PM7_Electrophilicity_ev 2.7831094155400793

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

SMILES c1ccc2c(c1)c(ccc2OC)C=NNC(=O)c3cccc(c3)OC

Canonical_SMILES COc1cccc(c1)C(=O)N/N=C/c1ccc(c2c1cccc2)OC

InChI 1/C20H18N2O3/c1-24-16-7-5-6-14(12-16)20(23)22-21-13-15-10-11-19(25-2)18-9-4-3-8-17(15)18/h3-13H,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H18N2O3/c1-24-16-7-5-6-14(12-16)20(23)22-21-13-15-10-11-19(25-2)18-9-4-3-8-17(15)18/h3-13H,1-2H3,(H,22,23)/b21-13+

AuxInfo 1/1/N:19,20,1,2,3,6,8,4,5,7,9,10,17,13,14,15,11,12,16,18,21,22,23,24,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;s7;;d4;d5s11;s6d10;d7s11;d8s10;d9s12;s14;s13;;;w17;s18s21;d18;s15s19;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s19;s19;s20;s20;s20;s22;/rC:;0,1.0057,0;5.2049,-6.0005,0;.8679,-.4978,0;.8679,1.5135,0;5.2006,-5.0005,0;3.4748,.0022,0;4.335,-6.5043,0;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;3.4609,-6.008,0;2.6012,1.5124,0;2.6037,-1.4989,0;4.3355,-3.4991,0;2.5969,-7.5092,0;3.4632,3.0147,0;3.4696,-1.999,0;3.4695,-2.999,0;5.2016,-2.9992,0;2.5956,-6.5092,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;5.6386,-6.2493,0;.8677,-.9978,0;.8679,2.0135,0;5.6333,-4.7499,0;3.9078,-.2478,0;4.3372,-7.0043,0;3.9064,1.258,0;3.0329,-4.7522,0;2.1706,-1.7488,0;3.0969,-7.5085,0;2.0969,-7.5098,0;2.5976,-8.0092,0;3.2121,3.4471,0;3.7144,2.5824,0;3.8956,3.2659,0;3.0365,-3.249,0;

Duplicates CHEMBL107527

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107527.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107527.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107527.sdf

Formula	C₂₀H₁₈N₂O₃
MW	334.37
InChIKey	GPTWBGSJEYYONT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.25
logP	4.0118
PSA	59.92
MR	98.1002
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.99471
PM7_Total_Energy_ev	-3955.52631
PM7_Electronic_Energy_ev	-28157.19024
PM7_Dipole_Debye	4.2559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.176
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	368.43
PM7_COSMO_Volue_cubic_ang	396.82
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	8.176
PM7_Energy_Gap_ev	7.323
PM7_Global_Hardness_ev	3.6615
PM7_Global_Softness_ev	0.27311211252219036
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-0.915375
PM7_Electrophilicity_ev	2.7831094155400793
OPENEYE_Name	3-methoxy-~{N}-[(~{E})-(4-methoxy-1-naphthyl)methyleneamino]benzamide
SMILES	c1ccc2c(c1)c(ccc2OC)C=NNC(=O)c3cccc(c3)OC
Canonical_SMILES	COc1cccc(c1)C(=O)N/N=C/c1ccc(c2c1cccc2)OC
InChI	1/C20H18N2O3/c1-24-16-7-5-6-14(12-16)20(23)22-21-13-15-10-11-19(25-2)18-9-4-3-8-17(15)18/h3-13H,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H18N2O3/c1-24-16-7-5-6-14(12-16)20(23)22-21-13-15-10-11-19(25-2)18-9-4-3-8-17(15)18/h3-13H,1-2H3,(H,22,23)/b21-13+
AuxInfo	1/1/N:19,20,1,2,3,6,8,4,5,7,9,10,17,13,14,15,11,12,16,18,21,22,23,24,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;s7;;d4;d5s11;s6d10;d7s11;d8s10;d9s12;s14;s13;;;w17;s18s21;d18;s15s19;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s19;s19;s20;s20;s20;s22;/rC:;0,1.0057,0;5.2049,-6.0005,0;.8679,-.4978,0;.8679,1.5135,0;5.2006,-5.0005,0;3.4748,.0022,0;4.335,-6.5043,0;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;3.4609,-6.008,0;2.6012,1.5124,0;2.6037,-1.4989,0;4.3355,-3.4991,0;2.5969,-7.5092,0;3.4632,3.0147,0;3.4696,-1.999,0;3.4695,-2.999,0;5.2016,-2.9992,0;2.5956,-6.5092,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;5.6386,-6.2493,0;.8677,-.9978,0;.8679,2.0135,0;5.6333,-4.7499,0;3.9078,-.2478,0;4.3372,-7.0043,0;3.9064,1.258,0;3.0329,-4.7522,0;2.1706,-1.7488,0;3.0969,-7.5085,0;2.0969,-7.5098,0;2.5976,-8.0092,0;3.2121,3.4471,0;3.7144,2.5824,0;3.8956,3.2659,0;3.0365,-3.249,0;
Duplicates	CHEMBL107527
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107527.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107527.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107527.sdf