CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188062_p0 (2529999)

Formula C₂₀H₂₃N₃O₂

MW 337.42

InChIKey LUZKQEWDQDROOV-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.8013

PSA 66.15

MR 100.813

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.59114

PM7_Total_Energy_ev -3915.58153

PM7_Electronic_Energy_ev -28732.275

PM7_Dipole_Debye 2.68201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.263

PM7_LUMO_Energy_ev -0.196

PM7_COSMO_Area_square_ang 390.51

PM7_COSMO_Volue_cubic_ang 422.22

PM7_Electron_Affinity_ev 0.196

PM7_Ionization_Energy_ev 8.263

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -4.2295

PM7_Electronigativity_ev 4.2295

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 2.2175121172678813

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

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

Canonical_SMILES COc1ccc2c(c1)c(CCNCCC(=O)Nc1ccccc1)c[nH]2

InChI 1/C20H23N3O2/c1-25-17-7-8-19-18(13-17)15(14-22-19)9-11-21-12-10-20(24)23-16-5-3-2-4-6-16/h2-8,13-14,21-22H,9-12H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H23N3O2/c1-25-17-7-8-19-18(13-17)15(14-22-19)9-11-21-12-10-20(24)23-16-5-3-2-4-6-16/h2-8,13-14,21-22H,9-12H2,1H3,(H,23,24)

AuxInfo 1/1/N:16,1,2,3,5,6,7,4,17,18,19,20,8,9,11,13,14,10,12,15,23,21,22,24,25/E:(3,4)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;d9s10;s4d10;d5s6;s7d8;;;s11;s15;s17;s18;s9s12;s13s15;s19s20;d15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;/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;-.8639,-1.5013,0;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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;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 CHEMBL5188062_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188062_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188062_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188062_p0.sdf

Formula	C₂₀H₂₃N₃O₂
MW	337.42
InChIKey	LUZKQEWDQDROOV-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.8013
PSA	66.15
MR	100.813
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.59114
PM7_Total_Energy_ev	-3915.58153
PM7_Electronic_Energy_ev	-28732.275
PM7_Dipole_Debye	2.68201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.263
PM7_LUMO_Energy_ev	-0.196
PM7_COSMO_Area_square_ang	390.51
PM7_COSMO_Volue_cubic_ang	422.22
PM7_Electron_Affinity_ev	0.196
PM7_Ionization_Energy_ev	8.263
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-4.2295
PM7_Electronigativity_ev	4.2295
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	2.2175121172678813
OPENEYE_Name	3-[2-(5-methoxy-1~{H}-indol-3-yl)ethylamino]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)NC(=O)CCNCCc2c[nH]c3c2cc(cc3)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCNCCC(=O)Nc1ccccc1)c[nH]2
InChI	1/C20H23N3O2/c1-25-17-7-8-19-18(13-17)15(14-22-19)9-11-21-12-10-20(24)23-16-5-3-2-4-6-16/h2-8,13-14,21-22H,9-12H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H23N3O2/c1-25-17-7-8-19-18(13-17)15(14-22-19)9-11-21-12-10-20(24)23-16-5-3-2-4-6-16/h2-8,13-14,21-22H,9-12H2,1H3,(H,23,24)
AuxInfo	1/1/N:16,1,2,3,5,6,7,4,17,18,19,20,8,9,11,13,14,10,12,15,23,21,22,24,25/E:(3,4)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;d9s10;s4d10;d5s6;s7d8;;;s11;s15;s17;s18;s9s12;s13s15;s19s20;d15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;/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;-.8639,-1.5013,0;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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;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	CHEMBL5188062_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188062_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188062_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188062_p0.sdf