CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104761 (4955)

Formula C₁₉H₁₆N₂O₃

MW 320.35

InChIKey DFVFXMJTCAPQTN-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 3.7088

PSA 70.92

MR 93.6312

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.44943

PM7_Total_Energy_ev -3805.80903

PM7_Electronic_Energy_ev -26473.48724

PM7_Dipole_Debye 4.14512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 349.69

PM7_COSMO_Volue_cubic_ang 375.02

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 3.1197404914959153

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

SMILES c1ccc2c(c1)cccc2C=NNC(=O)c3ccc(c(c3)OC)O

Canonical_SMILES COc1cc(ccc1O)C(=O)N/N=C/c1cccc2c1cccc2

InChI 1/C19H16N2O3/c1-24-18-11-14(9-10-17(18)22)19(23)21-20-12-15-7-4-6-13-5-2-3-8-16(13)15/h2-12,22H,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H16N2O3/c1-24-18-11-14(9-10-17(18)22)19(23)21-20-12-15-7-4-6-13-5-2-3-8-16(13)15/h2-12,22H,1H3,(H,21,23)/b20-12+

AuxInfo 1/1/N:19,1,2,3,4,6,7,5,8,9,10,17,11,13,14,12,15,16,18,20,21,23,22,24/F:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4s6;d5s11;s8d10;d7s12;s9;s10d15;s14;s13;;w17;s18s20;d18;s15;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s19;s19;s21;s23;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;-.0082,6.0067,0;-.0152,7.0067,0;1.7269,6.0139,0;1.7371,0,0;1.7358,1.0057,0;.8585,5.5078,0;2.6012,1.5124,0;.8532,7.5129,0;1.7287,7.0191,0;2.5985,2.5124,0;.8611,4.5078,0;2.5885,8.5226,0;1.7312,3.0101,0;1.7285,4.0101,0;-.0035,4.0054,0;.8462,8.5129,0;2.5927,7.5227,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;-.4402,5.7549,0;-.4496,7.2543,0;2.1602,5.7645,0;3.0309,2.7636,0;2.0885,8.5206,0;3.0885,8.5247,0;2.5865,9.0226,0;2.1608,4.2612,0;.4114,8.7598,0;

Duplicates CHEMBL104761

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104761.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104761.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104761.sdf

Formula	C₁₉H₁₆N₂O₃
MW	320.35
InChIKey	DFVFXMJTCAPQTN-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	3.7088
PSA	70.92
MR	93.6312
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.44943
PM7_Total_Energy_ev	-3805.80903
PM7_Electronic_Energy_ev	-26473.48724
PM7_Dipole_Debye	4.14512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	349.69
PM7_COSMO_Volue_cubic_ang	375.02
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	3.1197404914959153
OPENEYE_Name	4-hydroxy-3-methoxy-~{N}-[(~{E})-1-naphthylmethyleneamino]benzamide
SMILES	c1ccc2c(c1)cccc2C=NNC(=O)c3ccc(c(c3)OC)O
Canonical_SMILES	COc1cc(ccc1O)C(=O)N/N=C/c1cccc2c1cccc2
InChI	1/C19H16N2O3/c1-24-18-11-14(9-10-17(18)22)19(23)21-20-12-15-7-4-6-13-5-2-3-8-16(13)15/h2-12,22H,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H16N2O3/c1-24-18-11-14(9-10-17(18)22)19(23)21-20-12-15-7-4-6-13-5-2-3-8-16(13)15/h2-12,22H,1H3,(H,21,23)/b20-12+
AuxInfo	1/1/N:19,1,2,3,4,6,7,5,8,9,10,17,11,13,14,12,15,16,18,20,21,23,22,24/F:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4s6;d5s11;s8d10;d7s12;s9;s10d15;s14;s13;;w17;s18s20;d18;s15;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s19;s19;s21;s23;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;-.0082,6.0067,0;-.0152,7.0067,0;1.7269,6.0139,0;1.7371,0,0;1.7358,1.0057,0;.8585,5.5078,0;2.6012,1.5124,0;.8532,7.5129,0;1.7287,7.0191,0;2.5985,2.5124,0;.8611,4.5078,0;2.5885,8.5226,0;1.7312,3.0101,0;1.7285,4.0101,0;-.0035,4.0054,0;.8462,8.5129,0;2.5927,7.5227,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;-.4402,5.7549,0;-.4496,7.2543,0;2.1602,5.7645,0;3.0309,2.7636,0;2.0885,8.5206,0;3.0885,8.5247,0;2.5865,9.0226,0;2.1608,4.2612,0;.4114,8.7598,0;
Duplicates	CHEMBL104761
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104761.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104761.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104761.sdf