CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188080 (2530021)

Formula C₁₆H₂₃N₃O₂

MW 289.38

InChIKey PVYXLRFTTVWVLT-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 5

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 4.68

logP 4.3271

PSA 67.01

MR 85.6884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.4544

PM7_Total_Energy_ev -3425.52587

PM7_Electronic_Energy_ev -23844.47292

PM7_Dipole_Debye 3.01264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 351.43

PM7_COSMO_Volue_cubic_ang 363.46

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 2.442710059347181

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

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

Canonical_SMILES CCCCOC(=O)Nc1[nH]c2c(n1)ccc(c2)CCCC

InChI 1/C16H23N3O2/c1-3-5-7-12-8-9-13-14(11-12)18-15(17-13)19-16(20)21-10-6-4-2/h8-9,11H,3-7,10H2,1-2H3,(H2,17,18,19,20)/f/h18-19H

InChI_3D 1S/C16H23N3O2/c1-3-5-7-12-8-9-13-14(11-12)18-15(17-13)19-16(20)21-10-6-4-2/h8-9,11H,3-7,10H2,1-2H3,(H2,17,18,19,20)

AuxInfo 1/1/N:9,10,12,13,14,15,11,1,2,16,3,4,5,6,7,8,17,18,19,20,21/F:m/rA:44nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s9;s10;s11s12;s13;s15;s5d7;s6s7;s7s8;d8;s8s16;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;/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;-3.4699,2.9957,0;6.2861,-4.6938,0;-.8675,1.5033,0;-2.6024,2.4982,0;5.7861,-3.8278,0;-1.735,2.0008,0;5.286,-2.9618,0;4.786,-2.0958,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;5.7859,-.3637,0;4.2859,-1.2298,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;-3.7186,2.562,0;-3.2212,3.4294,0;-3.9036,3.2444,0;5.8531,-4.9438,0;6.7191,-4.4438,0;6.5361,-5.1268,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3537,2.932,0;-2.8512,2.0645,0;6.2191,-3.5778,0;5.3531,-4.0778,0;-1.9837,1.567,0;-1.4862,2.4345,0;5.719,-2.7118,0;4.853,-3.2118,0;5.219,-1.8458,0;4.353,-2.3458,0;2.8483,1.7923,0;4.5358,.9353,0;

Duplicates CHEMBL5188080

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188080.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188080.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188080.sdf

Formula	C₁₆H₂₃N₃O₂
MW	289.38
InChIKey	PVYXLRFTTVWVLT-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	5
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	4.68
logP	4.3271
PSA	67.01
MR	85.6884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.4544
PM7_Total_Energy_ev	-3425.52587
PM7_Electronic_Energy_ev	-23844.47292
PM7_Dipole_Debye	3.01264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	351.43
PM7_COSMO_Volue_cubic_ang	363.46
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	2.442710059347181
OPENEYE_Name	butyl ~{N}-(6-butyl-1~{H}-benzimidazol-2-yl)carbamate
SMILES	c1cc2c(cc1CCCC)[nH]c(n2)NC(=O)OCCCC
Canonical_SMILES	CCCCOC(=O)Nc1[nH]c2c(n1)ccc(c2)CCCC
InChI	1/C16H23N3O2/c1-3-5-7-12-8-9-13-14(11-12)18-15(17-13)19-16(20)21-10-6-4-2/h8-9,11H,3-7,10H2,1-2H3,(H2,17,18,19,20)/f/h18-19H
InChI_3D	1S/C16H23N3O2/c1-3-5-7-12-8-9-13-14(11-12)18-15(17-13)19-16(20)21-10-6-4-2/h8-9,11H,3-7,10H2,1-2H3,(H2,17,18,19,20)
AuxInfo	1/1/N:9,10,12,13,14,15,11,1,2,16,3,4,5,6,7,8,17,18,19,20,21/F:m/rA:44nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s9;s10;s11s12;s13;s15;s5d7;s6s7;s7s8;d8;s8s16;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;/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;-3.4699,2.9957,0;6.2861,-4.6938,0;-.8675,1.5033,0;-2.6024,2.4982,0;5.7861,-3.8278,0;-1.735,2.0008,0;5.286,-2.9618,0;4.786,-2.0958,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;5.7859,-.3637,0;4.2859,-1.2298,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;-3.7186,2.562,0;-3.2212,3.4294,0;-3.9036,3.2444,0;5.8531,-4.9438,0;6.7191,-4.4438,0;6.5361,-5.1268,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3537,2.932,0;-2.8512,2.0645,0;6.2191,-3.5778,0;5.3531,-4.0778,0;-1.9837,1.567,0;-1.4862,2.4345,0;5.719,-2.7118,0;4.853,-3.2118,0;5.219,-1.8458,0;4.353,-2.3458,0;2.8483,1.7923,0;4.5358,.9353,0;
Duplicates	CHEMBL5188080
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188080.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188080.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188080.sdf