CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199117 (2542057)

Formula C₂₁H₁₉ClN₂O₃

MW 382.85

InChIKey NUFJMWOFBBOSCY-MPIMZMORNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 5.1971

PSA 81.59

MR 107.491

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.63237

PM7_Total_Energy_ev -4360.76345

PM7_Electronic_Energy_ev -35791.72627

PM7_Dipole_Debye 2.6148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 361.87

PM7_COSMO_Volue_cubic_ang 451.15

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 2.6858309678629486

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

SMILES c1ccc(c(c1)C(=O)NCc2ccc(c(c2)O)O)Nc3cccc(c3C)Cl

Canonical_SMILES O=C(c1ccccc1Nc1cccc(c1C)Cl)NCc1ccc(c(c1)O)O

InChI 1/C21H19ClN2O3/c1-13-16(22)6-4-8-17(13)24-18-7-3-2-5-15(18)21(27)23-12-14-9-10-19(25)20(26)11-14/h2-11,24-26H,12H2,1H3,(H,23,27)/f/h23H

InChI_3D 1S/C21H19ClN2O3/c1-13-16(22)6-4-8-17(13)24-18-7-3-2-5-15(18)21(27)23-12-14-9-10-19(25)20(26)11-14/h2-11,24-26H,12H2,1H3,(H,23,27)

AuxInfo 1/1/N:20,1,2,3,4,9,6,7,5,8,10,21,13,12,11,18,15,14,16,17,19,27,23,22,25,26,24/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d3;d5;s3;;d4;s5d10;;d6s11;s7d13;s8;s10d16;d9s13;s11;s13;s12;s14s15;s19s21;d19;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s23;s25;s26;/rC:;-.8675,.4975,0;-2.601,4.2579,0;.8675,.4975,0;5.1998,1.9912,0;-.8675,1.5027,0;-1.7328,3.7616,0;6.0695,2.4848,0;-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;6.0739,3.49,0;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;6.9436,3.9836,0;5.2131,5.0015,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;-3.0333,4.0066,0;1.3001,.2469,0;5.1976,1.4912,0;-1.3012,1.7514,0;-1.7321,3.2616,0;6.5011,2.2323,0;-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;7.3748,3.7305,0;5.6472,5.2496,0;

Duplicates CHEMBL5199117

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199117.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199117.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199117.sdf

Formula	C₂₁H₁₉ClN₂O₃
MW	382.85
InChIKey	NUFJMWOFBBOSCY-MPIMZMORNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	5.1971
PSA	81.59
MR	107.491
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.63237
PM7_Total_Energy_ev	-4360.76345
PM7_Electronic_Energy_ev	-35791.72627
PM7_Dipole_Debye	2.6148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	361.87
PM7_COSMO_Volue_cubic_ang	451.15
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	2.6858309678629486
OPENEYE_Name	2-(3-chloro-2-methyl-anilino)-~{N}-[(3,4-dihydroxyphenyl)methyl]benzamide
SMILES	c1ccc(c(c1)C(=O)NCc2ccc(c(c2)O)O)Nc3cccc(c3C)Cl
Canonical_SMILES	O=C(c1ccccc1Nc1cccc(c1C)Cl)NCc1ccc(c(c1)O)O
InChI	1/C21H19ClN2O3/c1-13-16(22)6-4-8-17(13)24-18-7-3-2-5-15(18)21(27)23-12-14-9-10-19(25)20(26)11-14/h2-11,24-26H,12H2,1H3,(H,23,27)/f/h23H
InChI_3D	1S/C21H19ClN2O3/c1-13-16(22)6-4-8-17(13)24-18-7-3-2-5-15(18)21(27)23-12-14-9-10-19(25)20(26)11-14/h2-11,24-26H,12H2,1H3,(H,23,27)
AuxInfo	1/1/N:20,1,2,3,4,9,6,7,5,8,10,21,13,12,11,18,15,14,16,17,19,27,23,22,25,26,24/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d3;d5;s3;;d4;s5d10;;d6s11;s7d13;s8;s10d16;d9s13;s11;s13;s12;s14s15;s19s21;d19;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s23;s25;s26;/rC:;-.8675,.4975,0;-2.601,4.2579,0;.8675,.4975,0;5.1998,1.9912,0;-.8675,1.5027,0;-1.7328,3.7616,0;6.0695,2.4848,0;-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;6.0739,3.49,0;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;6.9436,3.9836,0;5.2131,5.0015,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;-3.0333,4.0066,0;1.3001,.2469,0;5.1976,1.4912,0;-1.3012,1.7514,0;-1.7321,3.2616,0;6.5011,2.2323,0;-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;7.3748,3.7305,0;5.6472,5.2496,0;
Duplicates	CHEMBL5199117
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199117.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199117.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199117.sdf