CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189017_s0 (2531046)

Formula C₂₁H₂₀Cl₂N₂O₂

MW 403.31

InChIKey WMPPTZUNIZOUKT-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 6.0339

PSA 62.22

MR 110.276

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.36517

PM7_Total_Energy_ev -4346.28723

PM7_Electronic_Energy_ev -34745.82186

PM7_Dipole_Debye 4.55903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -1.224

PM7_COSMO_Area_square_ang 410.9

PM7_COSMO_Volue_cubic_ang 464.16

PM7_Electron_Affinity_ev 1.224

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 7.657

PM7_Global_Hardness_ev 3.8285

PM7_Global_Softness_ev 0.26119890296460757

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -0.957125

PM7_Electrophilicity_ev 3.333910963823952

OPENEYE_Name ~{N}-[(~{S})-(3,5-dichlorophenyl)-(8-hydroxy-7-quinolyl)methyl]pentanamide

SMILES c1cc2ccc(c(c2nc1)O)C(c3cc(cc(c3)Cl)Cl)NC(=O)CCCC

Canonical_SMILES CCCCC(=O)N[C@H](c1ccc2c(c1O)nccc2)c1cc(Cl)cc(c1)Cl

InChI 1/C21H20Cl2N2O2/c1-2-3-6-18(26)25-19(14-10-15(22)12-16(23)11-14)17-8-7-13-5-4-9-24-20(13)21(17)27/h4-5,7-12,19,27H,2-3,6H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H20Cl2N2O2/c1-2-3-6-18(26)25-19(14-10-15(22)12-16(23)11-14)17-8-7-13-5-4-9-24-20(13)21(17)27/h4-5,7-12,19,27H,2-3,6H2,1H3,(H,25,26)/t19-/m0/s1

AuxInfo 1/1/N:17,19,20,1,2,18,3,4,8,5,6,7,9,11,14,15,10,16,21,12,13,26,27,22,23,24,25/E:(10,11)(15,16)(22,23)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2s3;s4;d5s6;d9;d10s12;s5d7;d6s7;;;s16;s17;s18s19;s10s11;d8s12;s16s21;d16;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s25;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;;-2.39,3.3769,0;-3.2554,1.8729,0;-4.1252,3.3742,0;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;-2.3856,2.3768,0;1.7414,1.0089,0;.8707,1.5185,0;-3.2554,3.8781,0;-4.1296,2.369,0;-2.3649,.6359,0;-4.3547,-2.8341,0;-2.8624,-.2316,0;-3.8572,-1.9666,0;-3.3598,-1.0991,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.3649,.6388,0;-2.8675,1.5004,0;.8707,2.5185,0;-3.2555,4.8781,0;-4.9949,1.8677,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4326,-.2506,0;-1.9574,3.6275,0;-3.2532,1.3729,0;-4.5578,3.6248,0;3.9191,1.2491,0;-4.7884,-2.5854,0;-3.9209,-3.0829,0;-4.6034,-3.2679,0;-3.2961,.0171,0;-2.4286,-.4804,0;-3.4235,-2.2154,0;-4.291,-1.7179,0;-3.7935,-.8504,0;-2.926,-1.3479,0;-.6188,1.9401,0;-1.1137,.2066,0;.4377,2.7685,0;

Duplicates CHEMBL5189017_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189017_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189017_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189017_s0.sdf

Formula	C₂₁H₂₀Cl₂N₂O₂
MW	403.31
InChIKey	WMPPTZUNIZOUKT-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	6.0339
PSA	62.22
MR	110.276
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.36517
PM7_Total_Energy_ev	-4346.28723
PM7_Electronic_Energy_ev	-34745.82186
PM7_Dipole_Debye	4.55903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-1.224
PM7_COSMO_Area_square_ang	410.9
PM7_COSMO_Volue_cubic_ang	464.16
PM7_Electron_Affinity_ev	1.224
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	7.657
PM7_Global_Hardness_ev	3.8285
PM7_Global_Softness_ev	0.26119890296460757
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-0.957125
PM7_Electrophilicity_ev	3.333910963823952
OPENEYE_Name	~{N}-[(~{S})-(3,5-dichlorophenyl)-(8-hydroxy-7-quinolyl)methyl]pentanamide
SMILES	c1cc2ccc(c(c2nc1)O)C(c3cc(cc(c3)Cl)Cl)NC(=O)CCCC
Canonical_SMILES	CCCCC(=O)N[C@H](c1ccc2c(c1O)nccc2)c1cc(Cl)cc(c1)Cl
InChI	1/C21H20Cl2N2O2/c1-2-3-6-18(26)25-19(14-10-15(22)12-16(23)11-14)17-8-7-13-5-4-9-24-20(13)21(17)27/h4-5,7-12,19,27H,2-3,6H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H20Cl2N2O2/c1-2-3-6-18(26)25-19(14-10-15(22)12-16(23)11-14)17-8-7-13-5-4-9-24-20(13)21(17)27/h4-5,7-12,19,27H,2-3,6H2,1H3,(H,25,26)/t19-/m0/s1
AuxInfo	1/1/N:17,19,20,1,2,18,3,4,8,5,6,7,9,11,14,15,10,16,21,12,13,26,27,22,23,24,25/E:(10,11)(15,16)(22,23)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2s3;s4;d5s6;d9;d10s12;s5d7;d6s7;;;s16;s17;s18s19;s10s11;d8s12;s16s21;d16;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s25;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;;-2.39,3.3769,0;-3.2554,1.8729,0;-4.1252,3.3742,0;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;-2.3856,2.3768,0;1.7414,1.0089,0;.8707,1.5185,0;-3.2554,3.8781,0;-4.1296,2.369,0;-2.3649,.6359,0;-4.3547,-2.8341,0;-2.8624,-.2316,0;-3.8572,-1.9666,0;-3.3598,-1.0991,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.3649,.6388,0;-2.8675,1.5004,0;.8707,2.5185,0;-3.2555,4.8781,0;-4.9949,1.8677,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4326,-.2506,0;-1.9574,3.6275,0;-3.2532,1.3729,0;-4.5578,3.6248,0;3.9191,1.2491,0;-4.7884,-2.5854,0;-3.9209,-3.0829,0;-4.6034,-3.2679,0;-3.2961,.0171,0;-2.4286,-.4804,0;-3.4235,-2.2154,0;-4.291,-1.7179,0;-3.7935,-.8504,0;-2.926,-1.3479,0;-.6188,1.9401,0;-1.1137,.2066,0;.4377,2.7685,0;
Duplicates	CHEMBL5189017_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189017_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189017_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189017_s0.sdf