CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195139 (2537818)

Formula C₁₈H₂₆N₄O

MW 314.43

InChIKey FLESUTSYTXDYJZ-WKKFVWBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

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 1

XLogP3 0

XLogP 5.22

logP 4.8236

PSA 69.81

MR 94.9051

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.00319

PM7_Total_Energy_ev -3603.00384

PM7_Electronic_Energy_ev -27417.05583

PM7_Dipole_Debye 3.87532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -0.144

PM7_COSMO_Area_square_ang 368.64

PM7_COSMO_Volue_cubic_ang 394.11

PM7_Electron_Affinity_ev 0.144

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -4.3615

PM7_Electronigativity_ev 4.3615

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 2.255208328393598

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

SMILES c1cc2c(cc1CCCC)[nH]c(n2)NC(=O)NC3CCCCC3

Canonical_SMILES CCCCc1ccc2c(c1)[nH]c(n2)NC(=O)NC1CCCCC1

InChI 1/C18H26N4O/c1-2-3-7-13-10-11-15-16(12-13)21-17(20-15)22-18(23)19-14-8-5-4-6-9-14/h10-12,14H,2-9H2,1H3,(H3,19,20,21,22,23)/f/h19,21-22H

InChI_3D 1S/C18H26N4O/c1-2-3-7-13-10-11-15-16(12-13)21-17(20-15)22-18(23)19-14-8-5-4-6-9-14/h10-12,14H,2-9H2,1H3,(H3,19,20,21,22,23)

AuxInfo 1/1/N:15,17,18,9,10,11,16,12,13,1,2,3,4,14,5,6,7,8,22,19,20,21,23/E:(5,6)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s9;s9;s10;s11;s12s13;;s4;s15;s16s17;s5d7;s6s7;s7s8;s8s14;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s22;/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;8.5515,-2.5629,0;8.3787,-1.578,0;7.7886,-3.2095,0;7.4334,-1.2361,0;6.8433,-2.8676,0;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;5.7859,-.3637,0;4.2859,-1.2298,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;8.8028,-2.9952,0;9.0212,-2.3914,0;8.8787,-1.5779,0;8.465,-1.0855,0;7.5399,-3.6433,0;8.1729,-3.5294,0;7.6834,-.803,0;7.051,-.9139,0;6.3433,-2.8706,0;6.7585,-3.3604,0;6.1918,-2.0521,0;-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;6.0358,.0693,0;

Duplicates CHEMBL5195139

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195139.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195139.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195139.sdf

Formula	C₁₈H₂₆N₄O
MW	314.43
InChIKey	FLESUTSYTXDYJZ-WKKFVWBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
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	1
XLogP3	0
XLogP	5.22
logP	4.8236
PSA	69.81
MR	94.9051
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.00319
PM7_Total_Energy_ev	-3603.00384
PM7_Electronic_Energy_ev	-27417.05583
PM7_Dipole_Debye	3.87532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-0.144
PM7_COSMO_Area_square_ang	368.64
PM7_COSMO_Volue_cubic_ang	394.11
PM7_Electron_Affinity_ev	0.144
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-4.3615
PM7_Electronigativity_ev	4.3615
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	2.255208328393598
OPENEYE_Name	1-(6-butyl-1~{H}-benzimidazol-2-yl)-3-cyclohexyl-urea
SMILES	c1cc2c(cc1CCCC)[nH]c(n2)NC(=O)NC3CCCCC3
Canonical_SMILES	CCCCc1ccc2c(c1)[nH]c(n2)NC(=O)NC1CCCCC1
InChI	1/C18H26N4O/c1-2-3-7-13-10-11-15-16(12-13)21-17(20-15)22-18(23)19-14-8-5-4-6-9-14/h10-12,14H,2-9H2,1H3,(H3,19,20,21,22,23)/f/h19,21-22H
InChI_3D	1S/C18H26N4O/c1-2-3-7-13-10-11-15-16(12-13)21-17(20-15)22-18(23)19-14-8-5-4-6-9-14/h10-12,14H,2-9H2,1H3,(H3,19,20,21,22,23)
AuxInfo	1/1/N:15,17,18,9,10,11,16,12,13,1,2,3,4,14,5,6,7,8,22,19,20,21,23/E:(5,6)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s9;s9;s10;s11;s12s13;;s4;s15;s16s17;s5d7;s6s7;s7s8;s8s14;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s22;/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;8.5515,-2.5629,0;8.3787,-1.578,0;7.7886,-3.2095,0;7.4334,-1.2361,0;6.8433,-2.8676,0;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;5.7859,-.3637,0;4.2859,-1.2298,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;8.8028,-2.9952,0;9.0212,-2.3914,0;8.8787,-1.5779,0;8.465,-1.0855,0;7.5399,-3.6433,0;8.1729,-3.5294,0;7.6834,-.803,0;7.051,-.9139,0;6.3433,-2.8706,0;6.7585,-3.3604,0;6.1918,-2.0521,0;-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;6.0358,.0693,0;
Duplicates	CHEMBL5195139
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195139.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195139.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195139.sdf