CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197171 (2540025)

Formula C₁₇H₂₃N₃O₂

MW 301.39

InChIKey LBDSJBDEWLVLDU-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 4.4696

PSA 67.01

MR 88.3814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.3285

PM7_Total_Energy_ev -3548.32926

PM7_Electronic_Energy_ev -25858.16342

PM7_Dipole_Debye 3.04947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 349.95

PM7_COSMO_Volue_cubic_ang 371.47

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -4.508

PM7_Electronigativity_ev 4.508

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 2.4112558139534883

OPENEYE_Name cyclopentyl ~{N}-(6-butyl-1~{H}-benzimidazol-2-yl)carbamate

SMILES c1cc2c(cc1CCCC)[nH]c(n2)NC(=O)OC3CCCC3

Canonical_SMILES CCCCc1ccc2c(c1)[nH]c(n2)NC(=O)OC1CCCC1

InChI 1/C17H23N3O2/c1-2-3-6-12-9-10-14-15(11-12)19-16(18-14)20-17(21)22-13-7-4-5-8-13/h9-11,13H,2-8H2,1H3,(H2,18,19,20,21)/f/h19-20H

InChI_3D 1S/C17H23N3O2/c1-2-3-6-12-9-10-14-15(11-12)19-16(18-14)20-17(21)22-13-7-4-5-8-13/h9-11,13H,2-8H2,1H3,(H2,18,19,20,21)

AuxInfo 1/1/N:14,16,17,9,10,15,11,12,1,2,3,4,13,5,6,7,8,18,19,20,21,22/E:(4,5)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s9;s9;s10;s11s12;;s4;s14;s15s16;s5d7;s6s7;s7s8;d8;s8s13;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;/rC:;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.7859,-.3637,0;8.2786,-1.8788,0;7.9707,-2.8319,0;7.4688,-1.2897,0;6.9662,-2.8317,0;6.6609,-1.8792,0;-3.4699,2.9957,0;-.8675,1.5033,0;-2.6024,2.4982,0;-1.735,2.0008,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;5.7859,-.3637,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;8.7355,-2.0817,0;8.5285,-1.4457,0;7.9186,-3.3292,0;8.4599,-2.9353,0;7.8032,-.918,0;7.1337,-.9185,0;6.4769,-2.9343,0;7.0178,-3.329,0;6.2038,-2.0816,0;-3.7186,2.562,0;-3.2212,3.4294,0;-3.9036,3.2444,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3537,2.932,0;-2.8512,2.0645,0;-1.9837,1.567,0;-1.4862,2.4345,0;2.8483,1.7923,0;4.5358,.9353,0;

Duplicates CHEMBL5197171

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197171.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197171.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197171.sdf

Formula	C₁₇H₂₃N₃O₂
MW	301.39
InChIKey	LBDSJBDEWLVLDU-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	4.4696
PSA	67.01
MR	88.3814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.3285
PM7_Total_Energy_ev	-3548.32926
PM7_Electronic_Energy_ev	-25858.16342
PM7_Dipole_Debye	3.04947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	349.95
PM7_COSMO_Volue_cubic_ang	371.47
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-4.508
PM7_Electronigativity_ev	4.508
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	2.4112558139534883
OPENEYE_Name	cyclopentyl ~{N}-(6-butyl-1~{H}-benzimidazol-2-yl)carbamate
SMILES	c1cc2c(cc1CCCC)[nH]c(n2)NC(=O)OC3CCCC3
Canonical_SMILES	CCCCc1ccc2c(c1)[nH]c(n2)NC(=O)OC1CCCC1
InChI	1/C17H23N3O2/c1-2-3-6-12-9-10-14-15(11-12)19-16(18-14)20-17(21)22-13-7-4-5-8-13/h9-11,13H,2-8H2,1H3,(H2,18,19,20,21)/f/h19-20H
InChI_3D	1S/C17H23N3O2/c1-2-3-6-12-9-10-14-15(11-12)19-16(18-14)20-17(21)22-13-7-4-5-8-13/h9-11,13H,2-8H2,1H3,(H2,18,19,20,21)
AuxInfo	1/1/N:14,16,17,9,10,15,11,12,1,2,3,4,13,5,6,7,8,18,19,20,21,22/E:(4,5)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s9;s9;s10;s11s12;;s4;s14;s15s16;s5d7;s6s7;s7s8;d8;s8s13;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;/rC:;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.7859,-.3637,0;8.2786,-1.8788,0;7.9707,-2.8319,0;7.4688,-1.2897,0;6.9662,-2.8317,0;6.6609,-1.8792,0;-3.4699,2.9957,0;-.8675,1.5033,0;-2.6024,2.4982,0;-1.735,2.0008,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;5.7859,-.3637,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;8.7355,-2.0817,0;8.5285,-1.4457,0;7.9186,-3.3292,0;8.4599,-2.9353,0;7.8032,-.918,0;7.1337,-.9185,0;6.4769,-2.9343,0;7.0178,-3.329,0;6.2038,-2.0816,0;-3.7186,2.562,0;-3.2212,3.4294,0;-3.9036,3.2444,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3537,2.932,0;-2.8512,2.0645,0;-1.9837,1.567,0;-1.4862,2.4345,0;2.8483,1.7923,0;4.5358,.9353,0;
Duplicates	CHEMBL5197171
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197171.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197171.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197171.sdf