CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186581 (2528436)

Formula C₂₁H₁₉ClN₂O₂

MW 366.85

InChIKey WJXSLXGZJHNONI-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 5.4915

PSA 61.36

MR 105.468

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.59169

PM7_Total_Energy_ev -4065.62143

PM7_Electronic_Energy_ev -33265.9774

PM7_Dipole_Debye 3.26614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 352.72

PM7_COSMO_Volue_cubic_ang 438.09

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 2.675228377702787

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

SMILES c1ccc(c(c1)C(=O)NCc2cccc(c2)O)Nc3cccc(c3C)Cl

Canonical_SMILES Oc1cccc(c1)CNC(=O)c1ccccc1Nc1cccc(c1C)Cl

InChI 1/C21H19ClN2O2/c1-14-18(22)9-5-11-19(14)24-20-10-3-2-8-17(20)21(26)23-13-15-6-4-7-16(25)12-15/h2-12,24-25H,13H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C21H19ClN2O2/c1-14-18(22)9-5-11-19(14)24-20-10-3-2-8-17(20)21(26)23-13-15-6-4-7-16(25)12-15/h2-12,24-25H,13H2,1H3,(H,23,26)

AuxInfo 1/1/N:20,1,2,3,4,6,9,5,10,7,8,11,21,14,13,17,12,18,16,15,19,26,23,22,25,24/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;d4;s3;s4;;d5;s6d11;;d7s12;s8d14;d9s11;d10s14;s12;s14;s13;s15s16;s19s21;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s23;s25;/rC:;-.8675,.4975,0;6.0695,2.4848,0;-2.601,4.2579,0;.8675,.4975,0;5.1998,1.9912,0;-.8675,1.5027,0;-1.7328,3.7616,0;6.0739,3.49,0;-2.6025,5.2631,0;4.339,3.4977,0;.8675,1.5027,0;4.3345,2.4925,0;-.8675,5.2656,0;0,2.0104,0;-.866,4.2604,0;5.2087,4.0015,0;-1.7357,5.772,0;1.735,2.0001,0;-.0007,5.7643,0;3.467,1.995,0;0,3.7604,0;2.5995,1.4976,0;1.7379,3.0001,0;5.2131,5.0015,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;6.5011,2.2323,0;-3.0333,4.0066,0;1.3001,.2469,0;5.1976,1.4912,0;-1.3012,1.7514,0;-1.7321,3.2616,0;6.5088,3.7368,0;-3.0366,5.5112,0;3.9063,3.7483,0;-.2501,6.1977,0;.2486,5.3309,0;.4327,6.0137,0;3.2183,2.4288,0;3.7158,1.5613,0;.433,4.0104,0;2.5981,.9976,0;5.6472,5.2496,0;

Duplicates CHEMBL5186581

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186581.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186581.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186581.sdf

Formula	C₂₁H₁₉ClN₂O₂
MW	366.85
InChIKey	WJXSLXGZJHNONI-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	5.4915
PSA	61.36
MR	105.468
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.59169
PM7_Total_Energy_ev	-4065.62143
PM7_Electronic_Energy_ev	-33265.9774
PM7_Dipole_Debye	3.26614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	352.72
PM7_COSMO_Volue_cubic_ang	438.09
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	2.675228377702787
OPENEYE_Name	2-(3-chloro-2-methyl-anilino)-~{N}-[(3-hydroxyphenyl)methyl]benzamide
SMILES	c1ccc(c(c1)C(=O)NCc2cccc(c2)O)Nc3cccc(c3C)Cl
Canonical_SMILES	Oc1cccc(c1)CNC(=O)c1ccccc1Nc1cccc(c1C)Cl
InChI	1/C21H19ClN2O2/c1-14-18(22)9-5-11-19(14)24-20-10-3-2-8-17(20)21(26)23-13-15-6-4-7-16(25)12-15/h2-12,24-25H,13H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C21H19ClN2O2/c1-14-18(22)9-5-11-19(14)24-20-10-3-2-8-17(20)21(26)23-13-15-6-4-7-16(25)12-15/h2-12,24-25H,13H2,1H3,(H,23,26)
AuxInfo	1/1/N:20,1,2,3,4,6,9,5,10,7,8,11,21,14,13,17,12,18,16,15,19,26,23,22,25,24/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;d4;s3;s4;;d5;s6d11;;d7s12;s8d14;d9s11;d10s14;s12;s14;s13;s15s16;s19s21;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s23;s25;/rC:;-.8675,.4975,0;6.0695,2.4848,0;-2.601,4.2579,0;.8675,.4975,0;5.1998,1.9912,0;-.8675,1.5027,0;-1.7328,3.7616,0;6.0739,3.49,0;-2.6025,5.2631,0;4.339,3.4977,0;.8675,1.5027,0;4.3345,2.4925,0;-.8675,5.2656,0;0,2.0104,0;-.866,4.2604,0;5.2087,4.0015,0;-1.7357,5.772,0;1.735,2.0001,0;-.0007,5.7643,0;3.467,1.995,0;0,3.7604,0;2.5995,1.4976,0;1.7379,3.0001,0;5.2131,5.0015,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;6.5011,2.2323,0;-3.0333,4.0066,0;1.3001,.2469,0;5.1976,1.4912,0;-1.3012,1.7514,0;-1.7321,3.2616,0;6.5088,3.7368,0;-3.0366,5.5112,0;3.9063,3.7483,0;-.2501,6.1977,0;.2486,5.3309,0;.4327,6.0137,0;3.2183,2.4288,0;3.7158,1.5613,0;.433,4.0104,0;2.5981,.9976,0;5.6472,5.2496,0;
Duplicates	CHEMBL5186581
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186581.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186581.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186581.sdf