CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193981 (2536539)

Formula C₂₁H₁₉ClN₂O₂

MW 366.85

InChIKey ZYNQZRCXJKPMEE-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 -28.54928

PM7_Total_Energy_ev -4065.63645

PM7_Electronic_Energy_ev -33059.75945

PM7_Dipole_Debye 1.66468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 352.67

PM7_COSMO_Volue_cubic_ang 434.42

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -4.601

PM7_Electronigativity_ev 4.601

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 2.6435066183816183

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

SMILES c1ccc(c(c1)C(=O)NCc2ccc(cc2)O)Nc3cccc(c3C)Cl

Canonical_SMILES Oc1ccc(cc1)CNC(=O)c1ccccc1Nc1cccc(c1C)Cl

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

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

AuxInfo 1/1/N:20,1,2,3,4,11,7,8,5,6,9,10,21,14,13,17,12,18,16,15,19,26,23,22,25,24/E:(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;s5d6;;d7s12;s8d14;s9d10;d11s14;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;-2.601,4.2579,0;.8675,.4975,0;5.1976,1.9874,0;4.3346,3.4925,0;-.8675,1.5027,0;-1.7328,3.7616,0;6.0697,2.4874,0;5.2066,3.9925,0;-2.6025,5.2631,0;.8675,1.5027,0;4.3345,2.4925,0;-.8675,5.2656,0;0,2.0104,0;-.866,4.2604,0;6.0786,3.4925,0;-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;6.946,3.99,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;-3.0333,4.0066,0;1.3001,.2469,0;5.1954,1.4874,0;3.9019,3.7432,0;-1.3012,1.7514,0;-1.7321,3.2616,0;6.5012,2.2349,0;5.2066,4.4925,0;-3.0366,5.5112,0;-.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;7.3783,3.7387,0;

Duplicates CHEMBL5193981

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193981.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193981.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193981.sdf

Formula	C₂₁H₁₉ClN₂O₂
MW	366.85
InChIKey	ZYNQZRCXJKPMEE-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	-28.54928
PM7_Total_Energy_ev	-4065.63645
PM7_Electronic_Energy_ev	-33059.75945
PM7_Dipole_Debye	1.66468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	352.67
PM7_COSMO_Volue_cubic_ang	434.42
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-4.601
PM7_Electronigativity_ev	4.601
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	2.6435066183816183
OPENEYE_Name	2-(3-chloro-2-methyl-anilino)-~{N}-[(4-hydroxyphenyl)methyl]benzamide
SMILES	c1ccc(c(c1)C(=O)NCc2ccc(cc2)O)Nc3cccc(c3C)Cl
Canonical_SMILES	Oc1ccc(cc1)CNC(=O)c1ccccc1Nc1cccc(c1C)Cl
InChI	1/C21H19ClN2O2/c1-14-18(22)6-4-8-19(14)24-20-7-3-2-5-17(20)21(26)23-13-15-9-11-16(25)12-10-15/h2-12,24-25H,13H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C21H19ClN2O2/c1-14-18(22)6-4-8-19(14)24-20-7-3-2-5-17(20)21(26)23-13-15-9-11-16(25)12-10-15/h2-12,24-25H,13H2,1H3,(H,23,26)
AuxInfo	1/1/N:20,1,2,3,4,11,7,8,5,6,9,10,21,14,13,17,12,18,16,15,19,26,23,22,25,24/E:(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;s5d6;;d7s12;s8d14;s9d10;d11s14;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;-2.601,4.2579,0;.8675,.4975,0;5.1976,1.9874,0;4.3346,3.4925,0;-.8675,1.5027,0;-1.7328,3.7616,0;6.0697,2.4874,0;5.2066,3.9925,0;-2.6025,5.2631,0;.8675,1.5027,0;4.3345,2.4925,0;-.8675,5.2656,0;0,2.0104,0;-.866,4.2604,0;6.0786,3.4925,0;-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;6.946,3.99,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;-3.0333,4.0066,0;1.3001,.2469,0;5.1954,1.4874,0;3.9019,3.7432,0;-1.3012,1.7514,0;-1.7321,3.2616,0;6.5012,2.2349,0;5.2066,4.4925,0;-3.0366,5.5112,0;-.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;7.3783,3.7387,0;
Duplicates	CHEMBL5193981
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193981.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193981.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193981.sdf