CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104735 (4925)

Formula C₁₉H₁₆N₂O₄

MW 336.35

InChIKey YKVASIUVTUURNE-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 3.4144

PSA 91.15

MR 95.6542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.22446

PM7_Total_Energy_ev -4101.24507

PM7_Electronic_Energy_ev -28628.19414

PM7_Dipole_Debye 3.33701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.367

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 358.27

PM7_COSMO_Volue_cubic_ang 384.79

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 8.367

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 2.9983588199265006

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

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

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

InChI 1/C19H16N2O4/c1-25-18-10-12(6-9-17(18)23)19(24)21-20-11-13-7-8-16(22)15-5-3-2-4-14(13)15/h2-11,22-23H,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C19H16N2O4/c1-25-18-10-12(6-9-17(18)23)19(24)21-20-11-13-7-8-16(22)15-5-3-2-4-14(13)15/h2-11,22-23H,1H3,(H,21,24)/b20-11+

AuxInfo 1/1/N:19,1,2,3,4,5,6,8,7,9,17,12,13,10,11,14,15,16,18,20,21,23,24,22,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d9;d6s10;d8s11;s7;s9d15;s13;s12;;w17;s18s20;d18;s14;s15;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s19;s21;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;2.5969,-7.5092,0;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;3.0969,-7.5085,0;2.0969,-7.5098,0;2.5976,-8.0092,0;3.0365,-3.249,0;2.1648,2.7612,0;4.7734,-7.7524,0;

Duplicates CHEMBL104735

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104735.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104735.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104735.sdf

Formula	C₁₉H₁₆N₂O₄
MW	336.35
InChIKey	YKVASIUVTUURNE-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	3.4144
PSA	91.15
MR	95.6542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.22446
PM7_Total_Energy_ev	-4101.24507
PM7_Electronic_Energy_ev	-28628.19414
PM7_Dipole_Debye	3.33701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.367
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	358.27
PM7_COSMO_Volue_cubic_ang	384.79
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	8.367
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	2.9983588199265006
OPENEYE_Name	4-hydroxy-~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]-3-methoxy-benzamide
SMILES	c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc(c(c3)OC)O
Canonical_SMILES	COc1cc(ccc1O)C(=O)N/N=C/c1ccc(c2c1cccc2)O
InChI	1/C19H16N2O4/c1-25-18-10-12(6-9-17(18)23)19(24)21-20-11-13-7-8-16(22)15-5-3-2-4-14(13)15/h2-11,22-23H,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C19H16N2O4/c1-25-18-10-12(6-9-17(18)23)19(24)21-20-11-13-7-8-16(22)15-5-3-2-4-14(13)15/h2-11,22-23H,1H3,(H,21,24)/b20-11+
AuxInfo	1/1/N:19,1,2,3,4,5,6,8,7,9,17,12,13,10,11,14,15,16,18,20,21,23,24,22,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d9;d6s10;d8s11;s7;s9d15;s13;s12;;w17;s18s20;d18;s14;s15;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s19;s21;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;2.5969,-7.5092,0;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;3.0969,-7.5085,0;2.0969,-7.5098,0;2.5976,-8.0092,0;3.0365,-3.249,0;2.1648,2.7612,0;4.7734,-7.7524,0;
Duplicates	CHEMBL104735
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104735.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104735.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104735.sdf