CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197664 (2540554)

Formula C₁₅H₁₄ClNO₂

MW 275.73

InChIKey PEUBWCQSUCGXOW-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.6749

PSA 49.33

MR 75.9242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.26339

PM7_Total_Energy_ev -3075.34121

PM7_Electronic_Energy_ev -20212.35585

PM7_Dipole_Debye 4.60664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.591

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 292.08

PM7_COSMO_Volue_cubic_ang 322.64

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 9.591

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -5.224

PM7_Electronigativity_ev 5.224

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 3.124590794595832

OPENEYE_Name 5-chloro-2-hydroxy-~{N}-(m-tolylmethyl)benzamide

SMILES c1cc(cc(c1)CNC(=O)c2cc(ccc2O)Cl)C

Canonical_SMILES Cc1cccc(c1)CNC(=O)c1cc(Cl)ccc1O

InChI 1/C15H14ClNO2/c1-10-3-2-4-11(7-10)9-17-15(19)13-8-12(16)5-6-14(13)18/h2-8,18H,9H2,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C15H14ClNO2/c1-10-3-2-4-11(7-10)9-17-15(19)13-8-12(16)5-6-14(13)18/h2-8,18H,9H2,1H3,(H,17,19)

AuxInfo 1/1/N:14,1,2,3,5,4,7,6,15,9,10,12,8,11,13,19,16,18,17/F:m/rA:33nCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s2d7;d3s7;s4d8;s5d6;s8;s9;s10;s13s15;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;-1.7357,7.0117,0;-.8659,7.5156,0;.0038,6.0143,0;.8675,1.5027,0;-.866,5.5104,0;.8675,.4975,0;0,2.0104,0;-1.7314,6.0117,0;.0082,7.0194,0;-.866,4.5104,0;1.7328,-.0038,0;0,3.0104,0;0,4.0104,0;-1.7321,4.0104,0;-2.5967,5.5104,0;.8735,7.5207,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-2.1694,7.2604,0;-.8681,8.0156,0;.4364,5.7636,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;.433,4.2604,0;-2.5959,5.0104,0;

Duplicates CHEMBL5197664

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197664.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197664.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197664.sdf

Formula	C₁₅H₁₄ClNO₂
MW	275.73
InChIKey	PEUBWCQSUCGXOW-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.6749
PSA	49.33
MR	75.9242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.26339
PM7_Total_Energy_ev	-3075.34121
PM7_Electronic_Energy_ev	-20212.35585
PM7_Dipole_Debye	4.60664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.591
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	292.08
PM7_COSMO_Volue_cubic_ang	322.64
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	9.591
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-5.224
PM7_Electronigativity_ev	5.224
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	3.124590794595832
OPENEYE_Name	5-chloro-2-hydroxy-~{N}-(m-tolylmethyl)benzamide
SMILES	c1cc(cc(c1)CNC(=O)c2cc(ccc2O)Cl)C
Canonical_SMILES	Cc1cccc(c1)CNC(=O)c1cc(Cl)ccc1O
InChI	1/C15H14ClNO2/c1-10-3-2-4-11(7-10)9-17-15(19)13-8-12(16)5-6-14(13)18/h2-8,18H,9H2,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C15H14ClNO2/c1-10-3-2-4-11(7-10)9-17-15(19)13-8-12(16)5-6-14(13)18/h2-8,18H,9H2,1H3,(H,17,19)
AuxInfo	1/1/N:14,1,2,3,5,4,7,6,15,9,10,12,8,11,13,19,16,18,17/F:m/rA:33nCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s2d7;d3s7;s4d8;s5d6;s8;s9;s10;s13s15;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;-1.7357,7.0117,0;-.8659,7.5156,0;.0038,6.0143,0;.8675,1.5027,0;-.866,5.5104,0;.8675,.4975,0;0,2.0104,0;-1.7314,6.0117,0;.0082,7.0194,0;-.866,4.5104,0;1.7328,-.0038,0;0,3.0104,0;0,4.0104,0;-1.7321,4.0104,0;-2.5967,5.5104,0;.8735,7.5207,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-2.1694,7.2604,0;-.8681,8.0156,0;.4364,5.7636,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;.433,4.2604,0;-2.5959,5.0104,0;
Duplicates	CHEMBL5197664
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197664.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197664.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197664.sdf