CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106058 (6353)

Formula C₁₉H₁₅ClN₂O₄

MW 370.79

InChIKey MYQRAXRCIMUYRB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

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 4.46

logP 4.0678

PSA 91.15

MR 100.664

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.27123

PM7_Total_Energy_ev -4354.64938

PM7_Electronic_Energy_ev -30649.71583

PM7_Dipole_Debye 4.68392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 375.09

PM7_COSMO_Volue_cubic_ang 404.64

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 7.326

PM7_Global_Hardness_ev 3.663

PM7_Global_Softness_ev 0.273000273000273

PM7_Chemical_Potential_ev -4.776

PM7_Electronigativity_ev 4.776

PM7_Back_Donation_Energy_ev -0.91575

PM7_Electrophilicity_ev 3.1135921375921374

OPENEYE_Name 3-chloro-4-hydroxy-~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]-5-methoxy-benzamide

SMILES c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3cc(c(c(c3)Cl)O)OC

Canonical_SMILES COc1cc(cc(c1O)Cl)C(=O)N/N=C/c1ccc(c2c1cccc2)O

InChI 1/C19H15ClN2O4/c1-26-17-9-12(8-15(20)18(17)24)19(25)22-21-10-11-6-7-16(23)14-5-3-2-4-13(11)14/h2-10,23-24H,1H3,(H,22,25)/f/h22H

InChI_3D 1S/C19H15ClN2O4/c1-26-17-9-12(8-15(20)18(17)24)19(25)22-21-10-11-6-7-16(23)14-5-3-2-4-13(11)14/h2-10,23-24H,1H3,(H,22,25)/b21-10+

AuxInfo 1/1/N:19,1,2,3,4,5,6,8,7,17,11,12,9,10,16,13,14,15,18,26,20,21,23,24,22,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3;d4s9;d5s9;d7s8;d6s10;s7;d14;d8s15;s11;s12;;w17;s18s20;d18;s13;s15;s14s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s21;s23;s24;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7365,-5.0001,0;.0014,-5.0025,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;.8713,-4.4987,0;2.6012,1.5124,0;1.7408,-6.0001,0;.8709,-6.5039,0;-.0032,-6.0076,0;2.6037,-1.4989,0;.8714,-3.4987,0;2.611,-7.4977,0;1.7376,-1.9988,0;1.7375,-2.9988,0;.0054,-2.9986,0;2.5985,2.5124,0;.8752,-7.5038,0;2.6082,-6.4977,0;-.8685,-6.5087,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9064,1.258,0;2.1692,-4.7495,0;-.4312,-4.7518,0;3.0367,-1.749,0;2.111,-7.4991,0;3.111,-7.4963,0;2.6124,-7.9977,0;2.1705,-3.2488,0;2.1648,2.7612,0;.4433,-7.7557,0;

Duplicates CHEMBL106058

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106058.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106058.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106058.sdf

Formula	C₁₉H₁₅ClN₂O₄
MW	370.79
InChIKey	MYQRAXRCIMUYRB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
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	4.46
logP	4.0678
PSA	91.15
MR	100.664
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.27123
PM7_Total_Energy_ev	-4354.64938
PM7_Electronic_Energy_ev	-30649.71583
PM7_Dipole_Debye	4.68392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	375.09
PM7_COSMO_Volue_cubic_ang	404.64
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	7.326
PM7_Global_Hardness_ev	3.663
PM7_Global_Softness_ev	0.273000273000273
PM7_Chemical_Potential_ev	-4.776
PM7_Electronigativity_ev	4.776
PM7_Back_Donation_Energy_ev	-0.91575
PM7_Electrophilicity_ev	3.1135921375921374
OPENEYE_Name	3-chloro-4-hydroxy-~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]-5-methoxy-benzamide
SMILES	c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3cc(c(c(c3)Cl)O)OC
Canonical_SMILES	COc1cc(cc(c1O)Cl)C(=O)N/N=C/c1ccc(c2c1cccc2)O
InChI	1/C19H15ClN2O4/c1-26-17-9-12(8-15(20)18(17)24)19(25)22-21-10-11-6-7-16(23)14-5-3-2-4-13(11)14/h2-10,23-24H,1H3,(H,22,25)/f/h22H
InChI_3D	1S/C19H15ClN2O4/c1-26-17-9-12(8-15(20)18(17)24)19(25)22-21-10-11-6-7-16(23)14-5-3-2-4-13(11)14/h2-10,23-24H,1H3,(H,22,25)/b21-10+
AuxInfo	1/1/N:19,1,2,3,4,5,6,8,7,17,11,12,9,10,16,13,14,15,18,26,20,21,23,24,22,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3;d4s9;d5s9;d7s8;d6s10;s7;d14;d8s15;s11;s12;;w17;s18s20;d18;s13;s15;s14s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s21;s23;s24;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7365,-5.0001,0;.0014,-5.0025,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;.8713,-4.4987,0;2.6012,1.5124,0;1.7408,-6.0001,0;.8709,-6.5039,0;-.0032,-6.0076,0;2.6037,-1.4989,0;.8714,-3.4987,0;2.611,-7.4977,0;1.7376,-1.9988,0;1.7375,-2.9988,0;.0054,-2.9986,0;2.5985,2.5124,0;.8752,-7.5038,0;2.6082,-6.4977,0;-.8685,-6.5087,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9064,1.258,0;2.1692,-4.7495,0;-.4312,-4.7518,0;3.0367,-1.749,0;2.111,-7.4991,0;3.111,-7.4963,0;2.6124,-7.9977,0;2.1705,-3.2488,0;2.1648,2.7612,0;.4433,-7.7557,0;
Duplicates	CHEMBL106058
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106058.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106058.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106058.sdf