CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191652 (2533987)

Formula C₁₈H₂₈N₄O

MW 316.45

InChIKey MAAASYQSXVMQCI-WKKFVWBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 7

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 5.55

logP 5.0712

PSA 69.81

MR 97.0191

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.46002

PM7_Total_Energy_ev -3629.99015

PM7_Electronic_Energy_ev -27490.90769

PM7_Dipole_Debye 3.58276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 391.19

PM7_COSMO_Volue_cubic_ang 413.4

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -4.371

PM7_Electronigativity_ev 4.371

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 2.264774893314367

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

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

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

InChI 1/C18H28N4O/c1-3-5-7-8-12-19-18(23)22-17-20-15-11-10-14(9-6-4-2)13-16(15)21-17/h10-11,13H,3-9,12H2,1-2H3,(H3,19,20,21,22,23)/f/h19,21-22H

InChI_3D 1S/C18H28N4O/c1-3-5-7-8-12-19-18(23)22-17-20-15-11-10-14(9-6-4-2)13-16(15)21-17/h10-11,13H,3-9,12H2,1-2H3,(H3,19,20,21,22,23)

AuxInfo 1/1/N:10,9,13,12,15,14,16,17,11,1,2,18,3,4,5,6,7,8,22,19,20,21,23/F:m/rA:51nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s9;s10;s11s12;s13;s15;s16;s17;s5d7;s6s7;s7s8;s8s18;d8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;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;-3.4699,2.9957,0;7.2862,-6.4258,0;-.8675,1.5033,0;-2.6024,2.4982,0;6.7862,-5.5598,0;-1.735,2.0008,0;6.2861,-4.6938,0;5.7861,-3.8278,0;5.286,-2.9618,0;4.786,-2.0958,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;5.7859,-.3637,0;-.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;6.8532,-6.6758,0;7.7192,-6.1757,0;7.5362,-6.8588,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3537,2.932,0;-2.8512,2.0645,0;7.2192,-5.3097,0;6.3532,-5.8098,0;-1.9837,1.567,0;-1.4862,2.4345,0;6.7191,-4.4438,0;5.8531,-4.9438,0;6.2191,-3.5778,0;5.3531,-4.0778,0;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;3.7859,-1.2298,0;

Duplicates CHEMBL5191652

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191652.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191652.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191652.sdf

Formula	C₁₈H₂₈N₄O
MW	316.45
InChIKey	MAAASYQSXVMQCI-WKKFVWBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	7
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	5.55
logP	5.0712
PSA	69.81
MR	97.0191
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.46002
PM7_Total_Energy_ev	-3629.99015
PM7_Electronic_Energy_ev	-27490.90769
PM7_Dipole_Debye	3.58276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	391.19
PM7_COSMO_Volue_cubic_ang	413.4
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-4.371
PM7_Electronigativity_ev	4.371
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	2.264774893314367
OPENEYE_Name	1-(6-butyl-1~{H}-benzimidazol-2-yl)-3-hexyl-urea
SMILES	c1cc2c(cc1CCCC)[nH]c(n2)NC(=O)NCCCCCC
Canonical_SMILES	CCCCCCNC(=O)Nc1[nH]c2c(n1)ccc(c2)CCCC
InChI	1/C18H28N4O/c1-3-5-7-8-12-19-18(23)22-17-20-15-11-10-14(9-6-4-2)13-16(15)21-17/h10-11,13H,3-9,12H2,1-2H3,(H3,19,20,21,22,23)/f/h19,21-22H
InChI_3D	1S/C18H28N4O/c1-3-5-7-8-12-19-18(23)22-17-20-15-11-10-14(9-6-4-2)13-16(15)21-17/h10-11,13H,3-9,12H2,1-2H3,(H3,19,20,21,22,23)
AuxInfo	1/1/N:10,9,13,12,15,14,16,17,11,1,2,18,3,4,5,6,7,8,22,19,20,21,23/F:m/rA:51nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s9;s10;s11s12;s13;s15;s16;s17;s5d7;s6s7;s7s8;s8s18;d8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;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;-3.4699,2.9957,0;7.2862,-6.4258,0;-.8675,1.5033,0;-2.6024,2.4982,0;6.7862,-5.5598,0;-1.735,2.0008,0;6.2861,-4.6938,0;5.7861,-3.8278,0;5.286,-2.9618,0;4.786,-2.0958,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;5.7859,-.3637,0;-.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;6.8532,-6.6758,0;7.7192,-6.1757,0;7.5362,-6.8588,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3537,2.932,0;-2.8512,2.0645,0;7.2192,-5.3097,0;6.3532,-5.8098,0;-1.9837,1.567,0;-1.4862,2.4345,0;6.7191,-4.4438,0;5.8531,-4.9438,0;6.2191,-3.5778,0;5.3531,-4.0778,0;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;3.7859,-1.2298,0;
Duplicates	CHEMBL5191652
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191652.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191652.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191652.sdf