CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191226 (2533522)

Formula C₁₅H₂₀N₄O

MW 272.35

InChIKey YJDBUSLYWMYPRH-VOCMTRERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 3.6769

PSA 69.81

MR 82.1241

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.74952

PM7_Total_Energy_ev -3152.15929

PM7_Electronic_Energy_ev -21571.21325

PM7_Dipole_Debye 3.64485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -0.168

PM7_COSMO_Area_square_ang 330.03

PM7_COSMO_Volue_cubic_ang 342.55

PM7_Electron_Affinity_ev 0.168

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -4.385

PM7_Electronigativity_ev 4.385

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 2.2798464548257056

OPENEYE_Name 1-allyl-3-(6-butyl-1~{H}-benzimidazol-2-yl)urea

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

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

InChI 1/C15H20N4O/c1-3-5-6-11-7-8-12-13(10-11)18-14(17-12)19-15(20)16-9-4-2/h4,7-8,10H,2-3,5-6,9H2,1H3,(H3,16,17,18,19,20)/f/h16,18-19H

InChI_3D 1S/C15H20N4O/c1-3-5-6-11-7-8-12-13(10-11)18-14(17-12)19-15(20)16-9-4-2/h4,7-8,10H,2-3,5-6,9H2,1H3,(H3,16,17,18,19,20)

AuxInfo 1/1/N:11,8,14,9,15,12,1,2,13,3,4,5,6,7,10,19,16,17,18,20/F:m/rA:40nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;;;s4;s9;s11;s12s14;s5d7;s6s7;s7s10;s10s13;d10;s1;s2;s3;s8;s8;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;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;6.286,-2.9617,0;6.786,-2.0957,0;4.7859,-.3637,0;-3.4699,2.9957,0;-.8675,1.5033,0;6.2859,-1.2297,0;-2.6024,2.4982,0;-1.735,2.0008,0;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;6.536,-3.3947,0;5.786,-2.9618,0;7.286,-2.0956,0;-3.7186,2.562,0;-3.2212,3.4294,0;-3.9036,3.2444,0;-.6187,1.937,0;-1.1162,1.0695,0;5.8529,-1.4797,0;6.7189,-.9797,0;-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;6.0358,.0693,0;

Duplicates CHEMBL5191226

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191226.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191226.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191226.sdf

Formula	C₁₅H₂₀N₄O
MW	272.35
InChIKey	YJDBUSLYWMYPRH-VOCMTRERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	3.6769
PSA	69.81
MR	82.1241
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.74952
PM7_Total_Energy_ev	-3152.15929
PM7_Electronic_Energy_ev	-21571.21325
PM7_Dipole_Debye	3.64485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-0.168
PM7_COSMO_Area_square_ang	330.03
PM7_COSMO_Volue_cubic_ang	342.55
PM7_Electron_Affinity_ev	0.168
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-4.385
PM7_Electronigativity_ev	4.385
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	2.2798464548257056
OPENEYE_Name	1-allyl-3-(6-butyl-1~{H}-benzimidazol-2-yl)urea
SMILES	c1cc2c(cc1CCCC)[nH]c(n2)NC(=O)NCC=C
Canonical_SMILES	CCCCc1ccc2c(c1)[nH]c(n2)NC(=O)NCC=C
InChI	1/C15H20N4O/c1-3-5-6-11-7-8-12-13(10-11)18-14(17-12)19-15(20)16-9-4-2/h4,7-8,10H,2-3,5-6,9H2,1H3,(H3,16,17,18,19,20)/f/h16,18-19H
InChI_3D	1S/C15H20N4O/c1-3-5-6-11-7-8-12-13(10-11)18-14(17-12)19-15(20)16-9-4-2/h4,7-8,10H,2-3,5-6,9H2,1H3,(H3,16,17,18,19,20)
AuxInfo	1/1/N:11,8,14,9,15,12,1,2,13,3,4,5,6,7,10,19,16,17,18,20/F:m/rA:40nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;;;s4;s9;s11;s12s14;s5d7;s6s7;s7s10;s10s13;d10;s1;s2;s3;s8;s8;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;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;6.286,-2.9617,0;6.786,-2.0957,0;4.7859,-.3637,0;-3.4699,2.9957,0;-.8675,1.5033,0;6.2859,-1.2297,0;-2.6024,2.4982,0;-1.735,2.0008,0;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;6.536,-3.3947,0;5.786,-2.9618,0;7.286,-2.0956,0;-3.7186,2.562,0;-3.2212,3.4294,0;-3.9036,3.2444,0;-.6187,1.937,0;-1.1162,1.0695,0;5.8529,-1.4797,0;6.7189,-.9797,0;-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;6.0358,.0693,0;
Duplicates	CHEMBL5191226
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191226.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191226.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191226.sdf