CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198879 (2541828)

Formula C₂₁H₁₈ClN₃O₂

MW 379.85

InChIKey WBARAURKSZYHJM-ZGZFQTMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 5.5895

PSA 84.22

MR 108.271

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.67954

PM7_Total_Energy_ev -4238.6229

PM7_Electronic_Energy_ev -33400.35485

PM7_Dipole_Debye 6.85845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 381.03

PM7_COSMO_Volue_cubic_ang 439.55

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 3.0448468639352555

OPENEYE_Name ~{N}-(4-carbamoylphenyl)-2-(3-chloro-2-methyl-anilino)benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N)Nc3cccc(c3C)Cl

Canonical_SMILES NC(=O)c1ccc(cc1)NC(=O)c1ccccc1Nc1cccc(c1C)Cl

InChI 1/C21H18ClN3O2/c1-13-17(22)6-4-8-18(13)25-19-7-3-2-5-16(19)21(27)24-15-11-9-14(10-12-15)20(23)26/h2-12,25H,1H3,(H2,23,26)(H,24,27)/f/h24H,23H2

InChI_3D 1S/C21H18ClN3O2/c1-13-17(22)6-4-8-18(13)25-19-7-3-2-5-16(19)21(27)24-15-11-9-14(10-12-15)20(23)26/h2-12,25H,1H3,(H2,23,26)(H,24,27)

AuxInfo 1/1/N:21,1,2,3,4,11,7,8,5,6,9,10,14,12,15,13,18,17,16,19,20,27,22,24,23,25,26/E:(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;s5d6;d4;;s9d10;d7s13;s8d14;d11s14;s12;s13;s14;s19;s16s17;s15s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s24;/rC:;-.8675,.4975,0;-2.601,4.2579,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;-.8675,1.5027,0;-1.7328,3.7616,0;3.4774,2.9976,0;2.6143,4.5027,0;-2.6025,5.2631,0;4.3495,4.4976,0;.8675,1.5027,0;-.8675,5.2656,0;2.6054,3.4976,0;0,2.0104,0;-.866,4.2604,0;-1.7357,5.772,0;5.217,4.9951,0;1.735,2.0001,0;-.0007,5.7643,0;6.0815,4.4925,0;0,3.7604,0;1.7379,3.0001,0;5.2199,5.9951,0;2.5995,1.4976,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;-3.0333,4.0066,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;-1.3012,1.7514,0;-1.7321,3.2616,0;3.4774,2.4976,0;2.1828,4.7552,0;-3.0366,5.5112,0;-.2501,6.1977,0;.2486,5.3309,0;.4327,6.0137,0;6.08,3.9925,0;6.5153,4.7413,0;.433,4.0104,0;1.3057,3.2514,0;

Duplicates CHEMBL5198879

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198879.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198879.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198879.sdf

Formula	C₂₁H₁₈ClN₃O₂
MW	379.85
InChIKey	WBARAURKSZYHJM-ZGZFQTMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	5.5895
PSA	84.22
MR	108.271
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.67954
PM7_Total_Energy_ev	-4238.6229
PM7_Electronic_Energy_ev	-33400.35485
PM7_Dipole_Debye	6.85845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	381.03
PM7_COSMO_Volue_cubic_ang	439.55
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	3.0448468639352555
OPENEYE_Name	~{N}-(4-carbamoylphenyl)-2-(3-chloro-2-methyl-anilino)benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N)Nc3cccc(c3C)Cl
Canonical_SMILES	NC(=O)c1ccc(cc1)NC(=O)c1ccccc1Nc1cccc(c1C)Cl
InChI	1/C21H18ClN3O2/c1-13-17(22)6-4-8-18(13)25-19-7-3-2-5-16(19)21(27)24-15-11-9-14(10-12-15)20(23)26/h2-12,25H,1H3,(H2,23,26)(H,24,27)/f/h24H,23H2
InChI_3D	1S/C21H18ClN3O2/c1-13-17(22)6-4-8-18(13)25-19-7-3-2-5-16(19)21(27)24-15-11-9-14(10-12-15)20(23)26/h2-12,25H,1H3,(H2,23,26)(H,24,27)
AuxInfo	1/1/N:21,1,2,3,4,11,7,8,5,6,9,10,14,12,15,13,18,17,16,19,20,27,22,24,23,25,26/E:(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;s5d6;d4;;s9d10;d7s13;s8d14;d11s14;s12;s13;s14;s19;s16s17;s15s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s24;/rC:;-.8675,.4975,0;-2.601,4.2579,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;-.8675,1.5027,0;-1.7328,3.7616,0;3.4774,2.9976,0;2.6143,4.5027,0;-2.6025,5.2631,0;4.3495,4.4976,0;.8675,1.5027,0;-.8675,5.2656,0;2.6054,3.4976,0;0,2.0104,0;-.866,4.2604,0;-1.7357,5.772,0;5.217,4.9951,0;1.735,2.0001,0;-.0007,5.7643,0;6.0815,4.4925,0;0,3.7604,0;1.7379,3.0001,0;5.2199,5.9951,0;2.5995,1.4976,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;-3.0333,4.0066,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;-1.3012,1.7514,0;-1.7321,3.2616,0;3.4774,2.4976,0;2.1828,4.7552,0;-3.0366,5.5112,0;-.2501,6.1977,0;.2486,5.3309,0;.4327,6.0137,0;6.08,3.9925,0;6.5153,4.7413,0;.433,4.0104,0;1.3057,3.2514,0;
Duplicates	CHEMBL5198879
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198879.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198879.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198879.sdf