CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198346 (2541266)

Formula C₂₂H₂₁ClN₂O₂

MW 380.87

InChIKey KZGPPWLVWQEBLV-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 5.4428

PSA 52.57

MR 110.369

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.91022

PM7_Total_Energy_ev -4215.1795

PM7_Electronic_Energy_ev -35719.76047

PM7_Dipole_Debye 2.1693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.338

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 363.04

PM7_COSMO_Volue_cubic_ang 462.55

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 8.338

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -4.337

PM7_Electronigativity_ev 4.337

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 2.3506084728817798

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

SMILES c1ccc(c(c1)C(=O)NCc2ccc(cc2)O)N(c3cccc(c3C)Cl)C

Canonical_SMILES Oc1ccc(cc1)CNC(=O)c1ccccc1N(c1cccc(c1C)Cl)C

InChI 1/C22H21ClN2O2/c1-15-19(23)7-5-9-20(15)25(2)21-8-4-3-6-18(21)22(27)24-14-16-10-12-17(26)13-11-16/h3-13,26H,14H2,1-2H3,(H,24,27)/f/h24H

InChI_3D 1S/C22H21ClN2O2/c1-15-19(23)7-5-9-20(15)25(2)21-8-4-3-6-18(21)22(27)24-14-16-10-12-17(26)13-11-16/h3-13,26H,14H2,1-2H3,(H,24,27)

AuxInfo 1/1/N:20,21,1,2,3,4,11,7,8,5,6,9,10,22,14,13,17,12,18,16,15,19,27,23,24,26,25/E:(10,11)(12,13)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;s5d6;;d7s12;s8d14;s9d10;d11s14;s12;s14;;s13;s19s22;s15s16s21;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s23;s26;/rC:;-.8675,.4975,0;-3.2505,3.8829,0;.8675,.4975,0;5.8483,2.3605,0;4.9852,3.8656,0;-.8675,1.5027,0;-2.3823,3.3866,0;6.7203,2.8605,0;5.8572,4.3656,0;-3.252,4.8881,0;.8675,1.5027,0;4.9852,2.8656,0;-1.517,4.8906,0;0,2.0104,0;-1.5155,3.8854,0;6.7292,3.8656,0;-2.3852,5.397,0;2.3856,2.3732,0;-.6502,5.3893,0;.866,3.5104,0;4.1177,2.3681,0;3.2502,1.8707,0;0,3.0104,0;2.3886,3.3732,0;7.5967,4.3631,0;-2.3867,6.397,0;0,-.5,0;-1.3001,.2469,0;-3.6828,3.6316,0;1.3001,.2469,0;5.8461,1.8605,0;4.5526,4.1162,0;-1.3012,1.7514,0;-2.3816,2.8866,0;7.1518,2.608,0;5.8572,4.8656,0;-3.6861,5.1362,0;-.8996,5.8227,0;-.4009,4.9559,0;-.2168,5.6387,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;3.8689,2.8019,0;4.3664,1.9344,0;3.2487,1.3707,0;8.0289,4.1118,0;

Duplicates CHEMBL5198346

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198346.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198346.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198346.sdf

Formula	C₂₂H₂₁ClN₂O₂
MW	380.87
InChIKey	KZGPPWLVWQEBLV-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	5.4428
PSA	52.57
MR	110.369
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.91022
PM7_Total_Energy_ev	-4215.1795
PM7_Electronic_Energy_ev	-35719.76047
PM7_Dipole_Debye	2.1693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.338
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	363.04
PM7_COSMO_Volue_cubic_ang	462.55
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	8.338
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-4.337
PM7_Electronigativity_ev	4.337
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	2.3506084728817798
OPENEYE_Name	2-(3-chloro-~{N},2-dimethyl-anilino)-~{N}-[(4-hydroxyphenyl)methyl]benzamide
SMILES	c1ccc(c(c1)C(=O)NCc2ccc(cc2)O)N(c3cccc(c3C)Cl)C
Canonical_SMILES	Oc1ccc(cc1)CNC(=O)c1ccccc1N(c1cccc(c1C)Cl)C
InChI	1/C22H21ClN2O2/c1-15-19(23)7-5-9-20(15)25(2)21-8-4-3-6-18(21)22(27)24-14-16-10-12-17(26)13-11-16/h3-13,26H,14H2,1-2H3,(H,24,27)/f/h24H
InChI_3D	1S/C22H21ClN2O2/c1-15-19(23)7-5-9-20(15)25(2)21-8-4-3-6-18(21)22(27)24-14-16-10-12-17(26)13-11-16/h3-13,26H,14H2,1-2H3,(H,24,27)
AuxInfo	1/1/N:20,21,1,2,3,4,11,7,8,5,6,9,10,22,14,13,17,12,18,16,15,19,27,23,24,26,25/E:(10,11)(12,13)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;s5d6;;d7s12;s8d14;s9d10;d11s14;s12;s14;;s13;s19s22;s15s16s21;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s23;s26;/rC:;-.8675,.4975,0;-3.2505,3.8829,0;.8675,.4975,0;5.8483,2.3605,0;4.9852,3.8656,0;-.8675,1.5027,0;-2.3823,3.3866,0;6.7203,2.8605,0;5.8572,4.3656,0;-3.252,4.8881,0;.8675,1.5027,0;4.9852,2.8656,0;-1.517,4.8906,0;0,2.0104,0;-1.5155,3.8854,0;6.7292,3.8656,0;-2.3852,5.397,0;2.3856,2.3732,0;-.6502,5.3893,0;.866,3.5104,0;4.1177,2.3681,0;3.2502,1.8707,0;0,3.0104,0;2.3886,3.3732,0;7.5967,4.3631,0;-2.3867,6.397,0;0,-.5,0;-1.3001,.2469,0;-3.6828,3.6316,0;1.3001,.2469,0;5.8461,1.8605,0;4.5526,4.1162,0;-1.3012,1.7514,0;-2.3816,2.8866,0;7.1518,2.608,0;5.8572,4.8656,0;-3.6861,5.1362,0;-.8996,5.8227,0;-.4009,4.9559,0;-.2168,5.6387,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;3.8689,2.8019,0;4.3664,1.9344,0;3.2487,1.3707,0;8.0289,4.1118,0;
Duplicates	CHEMBL5198346
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198346.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198346.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198346.sdf