CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196617 (2539429)

Formula C₁₆H₂₄N₄O

MW 288.39

InChIKey UWDWUCOEKJWSFT-KGASAFGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

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 4.5

logP 4.2894

PSA 69.81

MR 87.4431

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.04968

PM7_Total_Energy_ev -3330.26014

PM7_Electronic_Energy_ev -24429.82874

PM7_Dipole_Debye 3.914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 344.68

PM7_COSMO_Volue_cubic_ang 368.81

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 8.438

PM7_Global_Hardness_ev 4.219

PM7_Global_Softness_ev 0.23702299123014933

PM7_Chemical_Potential_ev -4.341

PM7_Electronigativity_ev 4.341

PM7_Back_Donation_Energy_ev -1.05475

PM7_Electrophilicity_ev 2.2332639251007347

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

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

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

InChI 1/C16H24N4O/c1-5-6-7-11-8-9-12-13(10-11)18-14(17-12)19-15(21)20-16(2,3)4/h8-10H,5-7H2,1-4H3,(H3,17,18,19,20,21)/f/h18-20H

InChI_3D 1S/C16H24N4O/c1-5-6-7-11-8-9-12-13(10-11)18-14(17-12)19-15(21)20-16(2,3)4/h8-10H,5-7H2,1-4H3,(H3,17,18,19,20,21)

AuxInfo 1/1/N:9,10,11,12,14,15,13,1,2,3,4,5,6,7,8,16,17,18,19,20,21/E:(2,3,4)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;s4;s9;s13s14;s10s11s12;s5d7;s6s7;s7s8;s8s16;d8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s18;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;-3.4699,2.9957,0;6.786,-2.0957,0;7.1519,-.7296,0;5.4199,-1.7297,0;-.8675,1.5033,0;-2.6024,2.4982,0;-1.735,2.0008,0;6.2859,-1.2297,0;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;6.353,-2.3457,0;7.2189,-1.8456,0;7.036,-2.5287,0;7.4019,-1.1626,0;6.9019,-.2966,0;7.5849,-.4796,0;5.1699,-1.2967,0;5.6699,-2.1627,0;4.9869,-1.9798,0;-.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;6.0358,.0693,0;

Duplicates CHEMBL5196617

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196617.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196617.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196617.sdf

Formula	C₁₆H₂₄N₄O
MW	288.39
InChIKey	UWDWUCOEKJWSFT-KGASAFGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
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	4.5
logP	4.2894
PSA	69.81
MR	87.4431
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.04968
PM7_Total_Energy_ev	-3330.26014
PM7_Electronic_Energy_ev	-24429.82874
PM7_Dipole_Debye	3.914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	344.68
PM7_COSMO_Volue_cubic_ang	368.81
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	8.438
PM7_Global_Hardness_ev	4.219
PM7_Global_Softness_ev	0.23702299123014933
PM7_Chemical_Potential_ev	-4.341
PM7_Electronigativity_ev	4.341
PM7_Back_Donation_Energy_ev	-1.05475
PM7_Electrophilicity_ev	2.2332639251007347
OPENEYE_Name	1-~{tert}-butyl-3-(6-butyl-1~{H}-benzimidazol-2-yl)urea
SMILES	c1cc2c(cc1CCCC)[nH]c(n2)NC(=O)NC(C)(C)C
Canonical_SMILES	CCCCc1ccc2c(c1)[nH]c(n2)NC(=O)NC(C)(C)C
InChI	1/C16H24N4O/c1-5-6-7-11-8-9-12-13(10-11)18-14(17-12)19-15(21)20-16(2,3)4/h8-10H,5-7H2,1-4H3,(H3,17,18,19,20,21)/f/h18-20H
InChI_3D	1S/C16H24N4O/c1-5-6-7-11-8-9-12-13(10-11)18-14(17-12)19-15(21)20-16(2,3)4/h8-10H,5-7H2,1-4H3,(H3,17,18,19,20,21)
AuxInfo	1/1/N:9,10,11,12,14,15,13,1,2,3,4,5,6,7,8,16,17,18,19,20,21/E:(2,3,4)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;s4;s9;s13s14;s10s11s12;s5d7;s6s7;s7s8;s8s16;d8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s18;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;-3.4699,2.9957,0;6.786,-2.0957,0;7.1519,-.7296,0;5.4199,-1.7297,0;-.8675,1.5033,0;-2.6024,2.4982,0;-1.735,2.0008,0;6.2859,-1.2297,0;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;6.353,-2.3457,0;7.2189,-1.8456,0;7.036,-2.5287,0;7.4019,-1.1626,0;6.9019,-.2966,0;7.5849,-.4796,0;5.1699,-1.2967,0;5.6699,-2.1627,0;4.9869,-1.9798,0;-.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;6.0358,.0693,0;
Duplicates	CHEMBL5196617
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196617.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196617.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196617.sdf