CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198332 (2541251)

Formula C₁₉H₂₀N₂O₃

MW 324.38

InChIKey ZFHBLUOMPDQKTD-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 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 4.4233

PSA 83.05

MR 94.7885

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.34575

PM7_Total_Energy_ev -3862.24714

PM7_Electronic_Energy_ev -28503.2167

PM7_Dipole_Debye 2.07848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -1.439

PM7_COSMO_Area_square_ang 358.42

PM7_COSMO_Volue_cubic_ang 398.36

PM7_Electron_Affinity_ev 1.439

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -5.2535

PM7_Electronigativity_ev 5.2535

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 3.617677578974964

OPENEYE_Name 1-(5-methylhexanoyl)-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)C(=O)CCCC(C)C)C(=O)O

Canonical_SMILES CC(CCCC(=O)c1nc(cc2c1[nH]c1c2cccc1)C(=O)O)C

InChI 1/C19H20N2O3/c1-11(2)6-5-9-16(22)18-17-13(10-15(21-18)19(23)24)12-7-3-4-8-14(12)20-17/h3-4,7-8,10-11,20H,5-6,9H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C19H20N2O3/c1-11(2)6-5-9-16(22)18-17-13(10-15(21-18)19(23)24)12-7-3-4-8-14(12)20-17/h3-4,7-8,10-11,20H,5-6,9H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:14,15,1,2,17,18,3,4,16,5,19,6,7,8,10,12,9,11,13,21,20,22,23,24/E:(1,2)(23,24)/F:14,15,1,2,17,18,3,4,16,5,19,6,7,8,10,12,9,11,13,21,20,22,24,23/E:(1,2)/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s5;d9;s11;s10;;;s12;s16;s17;s14s15s18;d10s11;s8s9;d12;d13;s13;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s24;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;4.2571,2.6558,0;4.9782,-.7423,0;6.4851,4.6647,0;6.5582,6.077,0;3.5874,3.3985,0;4.3301,4.0681,0;5.0728,4.7377,0;5.8155,5.4074,0;4.6201,.9615,0;2.1552,2.0893,0;5.2351,2.8643,0;4.6686,-1.6931,0;5.9565,-.5349,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;6.1138,4.3299,0;6.8199,4.2933,0;6.8565,4.9995,0;6.893,5.7057,0;6.2234,6.4484,0;6.9295,6.4118,0;3.2526,3.7698,0;3.2161,3.0636,0;4.6649,3.6967,0;3.9953,4.4394,0;5.4076,4.3664,0;4.738,5.1091,0;5.4807,5.7787,0;2.1548,2.5893,0;6.2908,-.9067,0;

Duplicates CHEMBL5198332

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198332.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198332.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198332.sdf

Formula	C₁₉H₂₀N₂O₃
MW	324.38
InChIKey	ZFHBLUOMPDQKTD-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	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	4.4233
PSA	83.05
MR	94.7885
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.34575
PM7_Total_Energy_ev	-3862.24714
PM7_Electronic_Energy_ev	-28503.2167
PM7_Dipole_Debye	2.07848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-1.439
PM7_COSMO_Area_square_ang	358.42
PM7_COSMO_Volue_cubic_ang	398.36
PM7_Electron_Affinity_ev	1.439
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-5.2535
PM7_Electronigativity_ev	5.2535
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	3.617677578974964
OPENEYE_Name	1-(5-methylhexanoyl)-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)C(=O)CCCC(C)C)C(=O)O
Canonical_SMILES	CC(CCCC(=O)c1nc(cc2c1[nH]c1c2cccc1)C(=O)O)C
InChI	1/C19H20N2O3/c1-11(2)6-5-9-16(22)18-17-13(10-15(21-18)19(23)24)12-7-3-4-8-14(12)20-17/h3-4,7-8,10-11,20H,5-6,9H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C19H20N2O3/c1-11(2)6-5-9-16(22)18-17-13(10-15(21-18)19(23)24)12-7-3-4-8-14(12)20-17/h3-4,7-8,10-11,20H,5-6,9H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:14,15,1,2,17,18,3,4,16,5,19,6,7,8,10,12,9,11,13,21,20,22,23,24/E:(1,2)(23,24)/F:14,15,1,2,17,18,3,4,16,5,19,6,7,8,10,12,9,11,13,21,20,22,24,23/E:(1,2)/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s5;d9;s11;s10;;;s12;s16;s17;s14s15s18;d10s11;s8s9;d12;d13;s13;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s24;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;4.2571,2.6558,0;4.9782,-.7423,0;6.4851,4.6647,0;6.5582,6.077,0;3.5874,3.3985,0;4.3301,4.0681,0;5.0728,4.7377,0;5.8155,5.4074,0;4.6201,.9615,0;2.1552,2.0893,0;5.2351,2.8643,0;4.6686,-1.6931,0;5.9565,-.5349,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;6.1138,4.3299,0;6.8199,4.2933,0;6.8565,4.9995,0;6.893,5.7057,0;6.2234,6.4484,0;6.9295,6.4118,0;3.2526,3.7698,0;3.2161,3.0636,0;4.6649,3.6967,0;3.9953,4.4394,0;5.4076,4.3664,0;4.738,5.1091,0;5.4807,5.7787,0;2.1548,2.5893,0;6.2908,-.9067,0;
Duplicates	CHEMBL5198332
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198332.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198332.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198332.sdf