CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193427 (2535925)

Formula C₁₄H₂₀N₄O

MW 260.34

InChIKey KATTXNGHXVWVIK-PEXXNLCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

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 3.58

logP 3.5108

PSA 69.81

MR 77.7911

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.62568

PM7_Total_Energy_ev -3030.16967

PM7_Electronic_Energy_ev -20624.39473

PM7_Dipole_Debye 3.5298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 313.26

PM7_COSMO_Volue_cubic_ang 325.69

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 8.437

PM7_Global_Hardness_ev 4.2185

PM7_Global_Softness_ev 0.23705108450871162

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -1.054625

PM7_Electrophilicity_ev 2.2743605843309234

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

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

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

InChI 1/C14H20N4O/c1-3-5-6-10-7-8-11-12(9-10)17-13(16-11)18-14(19)15-4-2/h7-9H,3-6H2,1-2H3,(H3,15,16,17,18,19)/f/h15,17-18H

InChI_3D 1S/C14H20N4O/c1-3-5-6-10-7-8-11-12(9-10)17-13(16-11)18-14(19)15-4-2/h7-9H,3-6H2,1-2H3,(H3,15,16,17,18,19)

AuxInfo 1/1/N:9,10,12,14,13,11,1,2,3,4,5,6,7,8,18,15,16,17,19/F:m/rA:39nCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s9;s11s12;s10;s5d7;s6s7;s7s8;s8s14;d8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;/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;-.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;7.2189,-1.8456,0;6.353,-2.3457,0;7.036,-2.5287,0;-.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;5.8529,-1.4797,0;6.7189,-.9797,0;2.8483,1.7923,0;4.5358,.9353,0;6.0358,.0693,0;

Duplicates CHEMBL5193427

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193427.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193427.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193427.sdf

Formula	C₁₄H₂₀N₄O
MW	260.34
InChIKey	KATTXNGHXVWVIK-PEXXNLCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
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	3.58
logP	3.5108
PSA	69.81
MR	77.7911
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.62568
PM7_Total_Energy_ev	-3030.16967
PM7_Electronic_Energy_ev	-20624.39473
PM7_Dipole_Debye	3.5298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	313.26
PM7_COSMO_Volue_cubic_ang	325.69
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	8.437
PM7_Global_Hardness_ev	4.2185
PM7_Global_Softness_ev	0.23705108450871162
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-1.054625
PM7_Electrophilicity_ev	2.2743605843309234
OPENEYE_Name	1-(6-butyl-1~{H}-benzimidazol-2-yl)-3-ethyl-urea
SMILES	c1cc2c(cc1CCCC)[nH]c(n2)NC(=O)NCC
Canonical_SMILES	CCCCc1ccc2c(c1)[nH]c(n2)NC(=O)NCC
InChI	1/C14H20N4O/c1-3-5-6-10-7-8-11-12(9-10)17-13(16-11)18-14(19)15-4-2/h7-9H,3-6H2,1-2H3,(H3,15,16,17,18,19)/f/h15,17-18H
InChI_3D	1S/C14H20N4O/c1-3-5-6-10-7-8-11-12(9-10)17-13(16-11)18-14(19)15-4-2/h7-9H,3-6H2,1-2H3,(H3,15,16,17,18,19)
AuxInfo	1/1/N:9,10,12,14,13,11,1,2,3,4,5,6,7,8,18,15,16,17,19/F:m/rA:39nCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s9;s11s12;s10;s5d7;s6s7;s7s8;s8s14;d8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;/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;-.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;7.2189,-1.8456,0;6.353,-2.3457,0;7.036,-2.5287,0;-.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;5.8529,-1.4797,0;6.7189,-.9797,0;2.8483,1.7923,0;4.5358,.9353,0;6.0358,.0693,0;
Duplicates	CHEMBL5193427
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193427.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193427.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193427.sdf