CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192864 (2535311)

Formula C₂₁H₁₈ClNO₃

MW 367.83

InChIKey HNHNUXXEGKCITF-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 5.4672

PSA 58.56

MR 102.44

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.1245

PM7_Total_Energy_ev -4160.97278

PM7_Electronic_Energy_ev -33526.81511

PM7_Dipole_Debye 1.79932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 348.62

PM7_COSMO_Volue_cubic_ang 432.3

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 2.842333529273454

OPENEYE_Name 2-(3-chloro-2-methyl-phenoxy)-~{N}-[(4-hydroxyphenyl)methyl]benzamide

SMILES c1ccc(c(c1)C(=O)NCc2ccc(cc2)O)Oc3cccc(c3C)Cl

Canonical_SMILES Oc1ccc(cc1)CNC(=O)c1ccccc1Oc1cccc(c1C)Cl

InChI 1/C21H18ClNO3/c1-14-18(22)6-4-8-19(14)26-20-7-3-2-5-17(20)21(25)23-13-15-9-11-16(24)12-10-15/h2-12,24H,13H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H18ClNO3/c1-14-18(22)6-4-8-19(14)26-20-7-3-2-5-17(20)21(25)23-13-15-9-11-16(24)12-10-15/h2-12,24H,13H2,1H3,(H,23,25)

AuxInfo 1/1/N:20,1,2,3,4,11,7,8,5,6,9,10,21,14,13,15,12,18,17,16,19,26,22,24,23,25/E:(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;s5d6;;s9d10;d7s12;s8d14;d11s14;s12;s14;s13;s19s21;d19;s15;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s24;/rC:;-.8675,.4975,0;-2.601,4.2579,0;.8675,.4975,0;3.473,4.9951,0;4.3361,3.4899,0;-.8675,1.5027,0;-1.7328,3.7616,0;4.345,5.4951,0;5.2081,3.99,0;-2.6025,5.2631,0;.8675,1.5027,0;3.4729,3.995,0;-.8675,5.2656,0;5.217,4.9951,0;0,2.0104,0;-.866,4.2604,0;-1.7357,5.772,0;1.735,2.0001,0;-.0007,5.7643,0;2.6054,3.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;6.0845,5.4925,0;0,3.7604,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;-3.0333,4.0066,0;1.3001,.2469,0;3.0404,5.2457,0;4.3339,2.99,0;-1.3012,1.7514,0;-1.7321,3.2616,0;4.345,5.9951,0;5.6396,3.7374,0;-3.0366,5.5112,0;-.2501,6.1977,0;.2486,5.3309,0;.4327,6.0137,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;6.0859,5.9925,0;

Duplicates CHEMBL5192864

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192864.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192864.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192864.sdf

Formula	C₂₁H₁₈ClNO₃
MW	367.83
InChIKey	HNHNUXXEGKCITF-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	5.4672
PSA	58.56
MR	102.44
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.1245
PM7_Total_Energy_ev	-4160.97278
PM7_Electronic_Energy_ev	-33526.81511
PM7_Dipole_Debye	1.79932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	348.62
PM7_COSMO_Volue_cubic_ang	432.3
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	2.842333529273454
OPENEYE_Name	2-(3-chloro-2-methyl-phenoxy)-~{N}-[(4-hydroxyphenyl)methyl]benzamide
SMILES	c1ccc(c(c1)C(=O)NCc2ccc(cc2)O)Oc3cccc(c3C)Cl
Canonical_SMILES	Oc1ccc(cc1)CNC(=O)c1ccccc1Oc1cccc(c1C)Cl
InChI	1/C21H18ClNO3/c1-14-18(22)6-4-8-19(14)26-20-7-3-2-5-17(20)21(25)23-13-15-9-11-16(24)12-10-15/h2-12,24H,13H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H18ClNO3/c1-14-18(22)6-4-8-19(14)26-20-7-3-2-5-17(20)21(25)23-13-15-9-11-16(24)12-10-15/h2-12,24H,13H2,1H3,(H,23,25)
AuxInfo	1/1/N:20,1,2,3,4,11,7,8,5,6,9,10,21,14,13,15,12,18,17,16,19,26,22,24,23,25/E:(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;s5d6;;s9d10;d7s12;s8d14;d11s14;s12;s14;s13;s19s21;d19;s15;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s24;/rC:;-.8675,.4975,0;-2.601,4.2579,0;.8675,.4975,0;3.473,4.9951,0;4.3361,3.4899,0;-.8675,1.5027,0;-1.7328,3.7616,0;4.345,5.4951,0;5.2081,3.99,0;-2.6025,5.2631,0;.8675,1.5027,0;3.4729,3.995,0;-.8675,5.2656,0;5.217,4.9951,0;0,2.0104,0;-.866,4.2604,0;-1.7357,5.772,0;1.735,2.0001,0;-.0007,5.7643,0;2.6054,3.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;6.0845,5.4925,0;0,3.7604,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;-3.0333,4.0066,0;1.3001,.2469,0;3.0404,5.2457,0;4.3339,2.99,0;-1.3012,1.7514,0;-1.7321,3.2616,0;4.345,5.9951,0;5.6396,3.7374,0;-3.0366,5.5112,0;-.2501,6.1977,0;.2486,5.3309,0;.4327,6.0137,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;6.0859,5.9925,0;
Duplicates	CHEMBL5192864
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192864.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192864.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192864.sdf