CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195238_p0 (2537927)

Formula C₁₉H₂₀ClN₃O

MW 341.84

InChIKey PBKZMXURVNDHPJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.4461

PSA 56.92

MR 99.3311

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.43932

PM7_Total_Energy_ev -3724.28302

PM7_Electronic_Energy_ev -26428.31763

PM7_Dipole_Debye 3.98453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 380.85

PM7_COSMO_Volue_cubic_ang 409.13

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -4.612

PM7_Electronigativity_ev 4.612

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 2.600311002444988

OPENEYE_Name 3-[2-(5-chloro-1~{H}-indol-3-yl)ethylamino]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)NC(=O)CCNCCc2c[nH]c3c2cc(cc3)Cl

Canonical_SMILES O=C(Nc1ccccc1)CCNCCc1c[nH]c2c1cc(Cl)cc2

InChI 1/C19H20ClN3O/c20-15-6-7-18-17(12-15)14(13-22-18)8-10-21-11-9-19(24)23-16-4-2-1-3-5-16/h1-7,12-13,21-22H,8-11H2,(H,23,24)/f/h23H

InChI_3D 1S/C19H20ClN3O/c20-15-6-7-18-17(12-15)14(13-22-18)8-10-21-11-9-19(24)23-16-4-2-1-3-5-16/h1-7,12-13,21-22H,8-11H2,(H,23,24)

AuxInfo 1/1/N:1,2,3,5,6,7,4,16,17,18,19,8,9,11,14,13,10,12,15,24,22,20,21,23/E:(2,3)(4,5)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;d9s10;s4d10;d5s6;s7d8;;s11;s15;s16;s17;s9s12;s13s15;s18s19;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:10.1689,-3.6725,0;9.5018,-4.4176,0;9.8627,-2.7205,0;.868,1.5138,0;8.5186,-4.2086,0;8.8794,-2.5115,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.2024,-3.2544,0;;6.5551,-3.7896,0;3.0028,-1.2636,0;5.577,-3.5816,0;3.3117,-2.2146,0;4.5988,-3.3737,0;2.6938,1.3169,0;7.2243,-3.0465,0;3.6207,-3.1657,0;6.8641,-4.7407,0;-.8653,-.5013,0;10.6579,-3.7765,0;9.657,-4.8929,0;10.1978,-2.3495,0;.868,2.0138,0;8.1851,-4.5811,0;8.7264,-2.0355,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.473,-4.0707,0;5.681,-3.0926,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.4949,-3.8627,0;4.7028,-2.8846,0;2.8483,1.7924,0;7.0698,-2.5709,0;3.2861,-3.5373,0;

Duplicates CHEMBL5195238_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195238_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195238_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195238_p0.sdf

Formula	C₁₉H₂₀ClN₃O
MW	341.84
InChIKey	PBKZMXURVNDHPJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.4461
PSA	56.92
MR	99.3311
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.43932
PM7_Total_Energy_ev	-3724.28302
PM7_Electronic_Energy_ev	-26428.31763
PM7_Dipole_Debye	3.98453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	380.85
PM7_COSMO_Volue_cubic_ang	409.13
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-4.612
PM7_Electronigativity_ev	4.612
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	2.600311002444988
OPENEYE_Name	3-[2-(5-chloro-1~{H}-indol-3-yl)ethylamino]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)NC(=O)CCNCCc2c[nH]c3c2cc(cc3)Cl
Canonical_SMILES	O=C(Nc1ccccc1)CCNCCc1c[nH]c2c1cc(Cl)cc2
InChI	1/C19H20ClN3O/c20-15-6-7-18-17(12-15)14(13-22-18)8-10-21-11-9-19(24)23-16-4-2-1-3-5-16/h1-7,12-13,21-22H,8-11H2,(H,23,24)/f/h23H
InChI_3D	1S/C19H20ClN3O/c20-15-6-7-18-17(12-15)14(13-22-18)8-10-21-11-9-19(24)23-16-4-2-1-3-5-16/h1-7,12-13,21-22H,8-11H2,(H,23,24)
AuxInfo	1/1/N:1,2,3,5,6,7,4,16,17,18,19,8,9,11,14,13,10,12,15,24,22,20,21,23/E:(2,3)(4,5)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;d9s10;s4d10;d5s6;s7d8;;s11;s15;s16;s17;s9s12;s13s15;s18s19;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:10.1689,-3.6725,0;9.5018,-4.4176,0;9.8627,-2.7205,0;.868,1.5138,0;8.5186,-4.2086,0;8.8794,-2.5115,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.2024,-3.2544,0;;6.5551,-3.7896,0;3.0028,-1.2636,0;5.577,-3.5816,0;3.3117,-2.2146,0;4.5988,-3.3737,0;2.6938,1.3169,0;7.2243,-3.0465,0;3.6207,-3.1657,0;6.8641,-4.7407,0;-.8653,-.5013,0;10.6579,-3.7765,0;9.657,-4.8929,0;10.1978,-2.3495,0;.868,2.0138,0;8.1851,-4.5811,0;8.7264,-2.0355,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.473,-4.0707,0;5.681,-3.0926,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.4949,-3.8627,0;4.7028,-2.8846,0;2.8483,1.7924,0;7.0698,-2.5709,0;3.2861,-3.5373,0;
Duplicates	CHEMBL5195238_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195238_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195238_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195238_p0.sdf