CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100317_p0 (338)

Formula C₁₉H₂₉N₅O₂

MW 359.47

InChIKey ZBHQKTUQDHTRCD-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 7

Unbranched_Chain 3

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 1.99

logP 1.8458

PSA 62.51

MR 111.691

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.20011

PM7_Total_Energy_ev -4247.28623

PM7_Electronic_Energy_ev -35182.94279

PM7_Dipole_Debye 3.27256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 398.4

PM7_COSMO_Volue_cubic_ang 448.01

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.4125

PM7_Electronigativity_ev 4.4125

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 2.3477820149523696

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

SMILES c1ccc2c(c1)n(c(=O)n2C(C)C)C(=O)NCCN3CCN(CC3)CC

Canonical_SMILES CCN1CCN(CC1)CCNC(=O)n1c(=O)n(c2c1cccc2)C(C)C

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

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

AuxInfo 1/1/N:13,14,15,16,2,1,4,3,18,17,9,10,11,12,19,6,5,8,7,24,22,23,21,20,26,25/E:(2,3)(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;;;;s13;;s17;s14s15;s5s7s8;s6s7s19;s9s10s16;s11s12s17;s8s18;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;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;4.5533,6.0288,0;2.9034,6.565,0;4.2427,5.0729,0;2.5928,5.6091,0;4.5002,8.6722,0;2.2834,-3.2917,0;4.1856,-2.6738,0;4.1912,7.7212,0;2.9518,3.9073,0;2.6428,2.9563,0;3.2345,-2.9828,0;2.6938,.311,0;2.6938,-1.3184,0;3.8821,6.7701,0;3.2609,4.8584,0;2.3337,2.0052,0;4.2858,-.5035,0;3.981,1.4699,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.8604,6.4234,0;4.995,5.7945,0;2.4084,6.635,0;2.8869,7.0647,0;4.7379,5.0043,0;4.262,4.5733,0;2.2834,5.2163,0;2.1518,5.8447,0;4.0247,8.8268,0;4.9758,8.5177,0;4.6548,9.1478,0;2.1289,-2.8162,0;2.4379,-3.7673,0;1.8079,-3.4462,0;4.3401,-3.1493,0;4.0311,-2.1983,0;4.6611,-2.5193,0;4.6667,7.5667,0;3.7157,7.8757,0;2.4763,4.0618,0;3.4274,3.7528,0;3.1183,2.8017,0;2.1673,3.1108,0;3.389,-3.4583,0;1.8447,1.9013,0;

Duplicates CHEMBL100317_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100317_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100317_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100317_p0.sdf

Formula	C₁₉H₂₉N₅O₂
MW	359.47
InChIKey	ZBHQKTUQDHTRCD-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	7
Unbranched_Chain	3
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	1.99
logP	1.8458
PSA	62.51
MR	111.691
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.20011
PM7_Total_Energy_ev	-4247.28623
PM7_Electronic_Energy_ev	-35182.94279
PM7_Dipole_Debye	3.27256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	398.4
PM7_COSMO_Volue_cubic_ang	448.01
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.4125
PM7_Electronigativity_ev	4.4125
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	2.3477820149523696
OPENEYE_Name	~{N}-[2-(4-ethylpiperazin-1-yl)ethyl]-3-isopropyl-2-oxo-benzimidazole-1-carboxamide
SMILES	c1ccc2c(c1)n(c(=O)n2C(C)C)C(=O)NCCN3CCN(CC3)CC
Canonical_SMILES	CCN1CCN(CC1)CCNC(=O)n1c(=O)n(c2c1cccc2)C(C)C
InChI	1/C19H29N5O2/c1-4-21-11-13-22(14-12-21)10-9-20-18(25)24-17-8-6-5-7-16(17)23(15(2)3)19(24)26/h5-8,15H,4,9-14H2,1-3H3,(H,20,25)/f/h20H
InChI_3D	1S/C19H29N5O2/c1-4-21-11-13-22(14-12-21)10-9-20-18(25)24-17-8-6-5-7-16(17)23(15(2)3)19(24)26/h5-8,15H,4,9-14H2,1-3H3,(H,20,25)
AuxInfo	1/1/N:13,14,15,16,2,1,4,3,18,17,9,10,11,12,19,6,5,8,7,24,22,23,21,20,26,25/E:(2,3)(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;;;;s13;;s17;s14s15;s5s7s8;s6s7s19;s9s10s16;s11s12s17;s8s18;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;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;4.5533,6.0288,0;2.9034,6.565,0;4.2427,5.0729,0;2.5928,5.6091,0;4.5002,8.6722,0;2.2834,-3.2917,0;4.1856,-2.6738,0;4.1912,7.7212,0;2.9518,3.9073,0;2.6428,2.9563,0;3.2345,-2.9828,0;2.6938,.311,0;2.6938,-1.3184,0;3.8821,6.7701,0;3.2609,4.8584,0;2.3337,2.0052,0;4.2858,-.5035,0;3.981,1.4699,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.8604,6.4234,0;4.995,5.7945,0;2.4084,6.635,0;2.8869,7.0647,0;4.7379,5.0043,0;4.262,4.5733,0;2.2834,5.2163,0;2.1518,5.8447,0;4.0247,8.8268,0;4.9758,8.5177,0;4.6548,9.1478,0;2.1289,-2.8162,0;2.4379,-3.7673,0;1.8079,-3.4462,0;4.3401,-3.1493,0;4.0311,-2.1983,0;4.6611,-2.5193,0;4.6667,7.5667,0;3.7157,7.8757,0;2.4763,4.0618,0;3.4274,3.7528,0;3.1183,2.8017,0;2.1673,3.1108,0;3.389,-3.4583,0;1.8447,1.9013,0;
Duplicates	CHEMBL100317_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100317_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100317_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100317_p0.sdf