CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191175 (2533467)

Formula C₂₀H₁₈ClN₃O₂

MW 367.83

InChIKey WPEULULKSLSHFQ-DVIAZDKANA-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 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 4.8865

PSA 74.25

MR 103.263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.70724

PM7_Total_Energy_ev -4115.39409

PM7_Electronic_Energy_ev -32930.97406

PM7_Dipole_Debye 1.89356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 355.06

PM7_COSMO_Volue_cubic_ang 428.67

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 2.949167213114754

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

SMILES c1cc(c(c(c1)Cl)C)Nc2c(cccn2)C(=O)NCc3ccc(cc3)O

Canonical_SMILES Oc1ccc(cc1)CNC(=O)c1cccnc1Nc1cccc(c1C)Cl

InChI 1/C20H18ClN3O2/c1-13-17(21)5-2-6-18(13)24-19-16(4-3-11-22-19)20(26)23-12-14-7-9-15(25)10-8-14/h2-11,25H,12H2,1H3,(H,22,24)(H,23,26)/f/h23-24H

InChI_3D 1S/C20H18ClN3O2/c1-13-17(21)5-2-6-18(13)24-19-16(4-3-11-22-19)20(26)23-12-14-7-9-15(25)10-8-14/h2-11,25H,12H2,1H3,(H,22,24)(H,23,26)

AuxInfo 1/1/N:19,1,2,3,9,6,4,5,7,8,10,20,13,12,15,11,16,14,17,18,26,21,23,22,25,24/E:(7,8)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:;d2;;;d1;d4;s5;s1;s2;s3;s4d5;;s6d13;s7d8;d9s13;d11;s11;s13;s12;d10s17;s14s17;s18s20;d18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s22;s23;s25;/rC:.8727,4.504,0;-.8675,.4975,0;;3.4576,-3.0063,0;4.3273,-1.505,0;.8741,3.504,0;4.3274,-3.5101,0;5.1971,-2.0089,0;1.744,5.0053,0;-.8675,1.5027,0;.8675,.4975,0;3.4619,-2.0063,0;2.6092,3.5014,0;1.7379,3.0001,0;5.2015,-3.014,0;2.6167,4.5065,0;.8675,1.5027,0;1.7328,-.0038,0;3.473,2.9976,0;2.5966,-1.505,0;0,2.0104,0;1.735,2.0001,0;1.7313,-1.0038,0;2.5995,.495,0;6.0668,-3.5152,0;3.4834,5.0053,0;.4397,4.754,0;-1.3001,.2469,0;0,-.5,0;3.0239,-3.255,0;4.3273,-1.005,0;.4407,3.2546,0;4.3252,-4.0101,0;5.6297,-1.7582,0;1.7433,5.5053,0;-1.3012,1.7514,0;3.7249,3.4295,0;3.2211,2.5657,0;3.9049,2.7457,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.1673,1.7489,0;1.298,-1.2531,0;6.0661,-4.0152,0;

Duplicates CHEMBL5191175

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191175.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191175.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191175.sdf

Formula	C₂₀H₁₈ClN₃O₂
MW	367.83
InChIKey	WPEULULKSLSHFQ-DVIAZDKANA-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	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	4.8865
PSA	74.25
MR	103.263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.70724
PM7_Total_Energy_ev	-4115.39409
PM7_Electronic_Energy_ev	-32930.97406
PM7_Dipole_Debye	1.89356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	355.06
PM7_COSMO_Volue_cubic_ang	428.67
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	2.949167213114754
OPENEYE_Name	2-(3-chloro-2-methyl-anilino)-~{N}-[(4-hydroxyphenyl)methyl]pyridine-3-carboxamide
SMILES	c1cc(c(c(c1)Cl)C)Nc2c(cccn2)C(=O)NCc3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)CNC(=O)c1cccnc1Nc1cccc(c1C)Cl
InChI	1/C20H18ClN3O2/c1-13-17(21)5-2-6-18(13)24-19-16(4-3-11-22-19)20(26)23-12-14-7-9-15(25)10-8-14/h2-11,25H,12H2,1H3,(H,22,24)(H,23,26)/f/h23-24H
InChI_3D	1S/C20H18ClN3O2/c1-13-17(21)5-2-6-18(13)24-19-16(4-3-11-22-19)20(26)23-12-14-7-9-15(25)10-8-14/h2-11,25H,12H2,1H3,(H,22,24)(H,23,26)
AuxInfo	1/1/N:19,1,2,3,9,6,4,5,7,8,10,20,13,12,15,11,16,14,17,18,26,21,23,22,25,24/E:(7,8)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:;d2;;;d1;d4;s5;s1;s2;s3;s4d5;;s6d13;s7d8;d9s13;d11;s11;s13;s12;d10s17;s14s17;s18s20;d18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s22;s23;s25;/rC:.8727,4.504,0;-.8675,.4975,0;;3.4576,-3.0063,0;4.3273,-1.505,0;.8741,3.504,0;4.3274,-3.5101,0;5.1971,-2.0089,0;1.744,5.0053,0;-.8675,1.5027,0;.8675,.4975,0;3.4619,-2.0063,0;2.6092,3.5014,0;1.7379,3.0001,0;5.2015,-3.014,0;2.6167,4.5065,0;.8675,1.5027,0;1.7328,-.0038,0;3.473,2.9976,0;2.5966,-1.505,0;0,2.0104,0;1.735,2.0001,0;1.7313,-1.0038,0;2.5995,.495,0;6.0668,-3.5152,0;3.4834,5.0053,0;.4397,4.754,0;-1.3001,.2469,0;0,-.5,0;3.0239,-3.255,0;4.3273,-1.005,0;.4407,3.2546,0;4.3252,-4.0101,0;5.6297,-1.7582,0;1.7433,5.5053,0;-1.3012,1.7514,0;3.7249,3.4295,0;3.2211,2.5657,0;3.9049,2.7457,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.1673,1.7489,0;1.298,-1.2531,0;6.0661,-4.0152,0;
Duplicates	CHEMBL5191175
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191175.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191175.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191175.sdf