CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100313_p0 (334)

Formula C₁₉H₂₉N₅O₂

MW 359.47

InChIKey HOBCUAMBMORFHV-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 1.6749

PSA 62.51

MR 111.691

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.24952

PM7_Total_Energy_ev -4247.26658

PM7_Electronic_Energy_ev -34847.4989

PM7_Dipole_Debye 3.3341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -0.29

PM7_COSMO_Area_square_ang 403.86

PM7_COSMO_Volue_cubic_ang 451.53

PM7_Electron_Affinity_ev 0.29

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -4.4465

PM7_Electronigativity_ev 4.4465

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 2.378366684710694

OPENEYE_Name 3-butyl-~{N}-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-benzimidazole-1-carboxamide

SMILES c1ccc2c(c1)n(c(=O)n2CCCC)C(=O)NCCN3CCN(CC3)C

Canonical_SMILES CCCCn1c(=O)n(c2c1cccc2)C(=O)NCCN1CCN(CC1)C

InChI 1/C19H29N5O2/c1-3-4-10-23-16-7-5-6-8-17(16)24(19(23)26)18(25)20-9-11-22-14-12-21(2)13-15-22/h5-8H,3-4,9-15H2,1-2H3,(H,20,25)/f/h20H

InChI_3D 1S/C19H29N5O2/c1-3-4-10-23-16-7-5-6-8-17(16)24(19(23)26)18(25)20-9-11-22-14-12-21(2)13-15-22/h5-8H,3-4,9-15H2,1-2H3,(H,20,25)

AuxInfo 1/1/N:13,14,15,16,2,1,4,3,19,17,18,9,10,11,12,6,5,8,7,24,22,23,21,20,26,25/E:(12,13)(14,15)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;;;s13;s15;s16;;s18;s5s7s8;s6s7s17;s9s10s14;s11s12s18;s8s19;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0029,1.262,0;4.5507,6.0297,0;6.2006,5.4935,0;4.2401,5.0738,0;5.8899,4.5376,0;3.9297,-5.1227,0;5.8385,7.1859,0;3.6207,-4.1716,0;3.3117,-3.2205,0;3.0028,-2.2695,0;4.5991,3.372,0;4.2901,2.421,0;2.6938,.311,0;2.6938,-1.3184,0;5.5294,6.2349,0;4.9082,4.3231,0;3.981,1.4699,0;4.2858,-.5035,0;2.3337,2.0052,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.5342,6.5294,0;4.0556,6.0997,0;6.6422,5.2592,0;6.5077,5.8881,0;3.799,5.3094,0;3.9307,4.681,0;5.9093,4.038,0;6.3852,4.469,0;4.4052,-4.9682,0;3.4541,-5.2772,0;4.0842,-5.5982,0;6.314,7.0314,0;5.3629,7.3404,0;5.993,7.6614,0;3.1452,-4.3261,0;4.0962,-4.0171,0;2.8362,-3.375,0;3.7873,-3.0661,0;2.5272,-2.424,0;3.4783,-2.115,0;5.0746,3.2175,0;4.1236,3.5265,0;3.8145,2.5755,0;4.7656,2.2664,0;4.3156,1.0983,0;

Duplicates CHEMBL100313_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100313_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100313_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100313_p0.sdf

Formula	C₁₉H₂₉N₅O₂
MW	359.47
InChIKey	HOBCUAMBMORFHV-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	1.6749
PSA	62.51
MR	111.691
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.24952
PM7_Total_Energy_ev	-4247.26658
PM7_Electronic_Energy_ev	-34847.4989
PM7_Dipole_Debye	3.3341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-0.29
PM7_COSMO_Area_square_ang	403.86
PM7_COSMO_Volue_cubic_ang	451.53
PM7_Electron_Affinity_ev	0.29
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-4.4465
PM7_Electronigativity_ev	4.4465
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	2.378366684710694
OPENEYE_Name	3-butyl-~{N}-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-benzimidazole-1-carboxamide
SMILES	c1ccc2c(c1)n(c(=O)n2CCCC)C(=O)NCCN3CCN(CC3)C
Canonical_SMILES	CCCCn1c(=O)n(c2c1cccc2)C(=O)NCCN1CCN(CC1)C
InChI	1/C19H29N5O2/c1-3-4-10-23-16-7-5-6-8-17(16)24(19(23)26)18(25)20-9-11-22-14-12-21(2)13-15-22/h5-8H,3-4,9-15H2,1-2H3,(H,20,25)/f/h20H
InChI_3D	1S/C19H29N5O2/c1-3-4-10-23-16-7-5-6-8-17(16)24(19(23)26)18(25)20-9-11-22-14-12-21(2)13-15-22/h5-8H,3-4,9-15H2,1-2H3,(H,20,25)
AuxInfo	1/1/N:13,14,15,16,2,1,4,3,19,17,18,9,10,11,12,6,5,8,7,24,22,23,21,20,26,25/E:(12,13)(14,15)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;;;s13;s15;s16;;s18;s5s7s8;s6s7s17;s9s10s14;s11s12s18;s8s19;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0029,1.262,0;4.5507,6.0297,0;6.2006,5.4935,0;4.2401,5.0738,0;5.8899,4.5376,0;3.9297,-5.1227,0;5.8385,7.1859,0;3.6207,-4.1716,0;3.3117,-3.2205,0;3.0028,-2.2695,0;4.5991,3.372,0;4.2901,2.421,0;2.6938,.311,0;2.6938,-1.3184,0;5.5294,6.2349,0;4.9082,4.3231,0;3.981,1.4699,0;4.2858,-.5035,0;2.3337,2.0052,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.5342,6.5294,0;4.0556,6.0997,0;6.6422,5.2592,0;6.5077,5.8881,0;3.799,5.3094,0;3.9307,4.681,0;5.9093,4.038,0;6.3852,4.469,0;4.4052,-4.9682,0;3.4541,-5.2772,0;4.0842,-5.5982,0;6.314,7.0314,0;5.3629,7.3404,0;5.993,7.6614,0;3.1452,-4.3261,0;4.0962,-4.0171,0;2.8362,-3.375,0;3.7873,-3.0661,0;2.5272,-2.424,0;3.4783,-2.115,0;5.0746,3.2175,0;4.1236,3.5265,0;3.8145,2.5755,0;4.7656,2.2664,0;4.3156,1.0983,0;
Duplicates	CHEMBL100313_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100313_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100313_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100313_p0.sdf