CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189380 (2531445)

Formula C₁₅H₁₃N₃O₂

MW 267.29

InChIKey HSEFCXOBQPYSAD-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.7502

PSA 67.15

MR 75.3497

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.94719

PM7_Total_Energy_ev -3164.71383

PM7_Electronic_Energy_ev -20790.40739

PM7_Dipole_Debye 6.76592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 287.36

PM7_COSMO_Volue_cubic_ang 310.09

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 3.069608311440172

OPENEYE_Name 1-methyl-2-phenyl-benzimidazole-5-carbohydroxamic acid

SMILES c1ccc(cc1)c2nc3cc(ccc3n2C)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc2c(c1)nc(n2C)c1ccccc1

InChI 1/C15H13N3O2/c1-18-13-8-7-11(15(19)17-20)9-12(13)16-14(18)10-5-3-2-4-6-10/h2-9,20H,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C15H13N3O2/c1-18-13-8-7-11(15(19)17-20)9-12(13)16-14(18)10-5-3-2-4-6-10/h2-9,20H,1H3,(H,17,19)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,18,17,19,20/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;s9;s10;;s11d13;s12s13s15;s14;d14;s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s18;s20;/rC:6.2962,-.5034,0;5.7988,-1.371,0;5.7987,.364,0;4.7936,-1.371,0;4.7935,.364,0;;.868,.5079,0;.868,-1.5037,0;4.2858,-.5035,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;-.8653,-1.507,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;-1.732,-1.0082,0;-1.7292,-3.0082,0;6.7962,-.5034,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-.4306,-2.7564,0;-1.7285,-3.5082,0;

Duplicates CHEMBL5189380

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189380.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189380.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189380.sdf

Formula	C₁₅H₁₃N₃O₂
MW	267.29
InChIKey	HSEFCXOBQPYSAD-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.7502
PSA	67.15
MR	75.3497
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.94719
PM7_Total_Energy_ev	-3164.71383
PM7_Electronic_Energy_ev	-20790.40739
PM7_Dipole_Debye	6.76592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	287.36
PM7_COSMO_Volue_cubic_ang	310.09
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	3.069608311440172
OPENEYE_Name	1-methyl-2-phenyl-benzimidazole-5-carbohydroxamic acid
SMILES	c1ccc(cc1)c2nc3cc(ccc3n2C)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc2c(c1)nc(n2C)c1ccccc1
InChI	1/C15H13N3O2/c1-18-13-8-7-11(15(19)17-20)9-12(13)16-14(18)10-5-3-2-4-6-10/h2-9,20H,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C15H13N3O2/c1-18-13-8-7-11(15(19)17-20)9-12(13)16-14(18)10-5-3-2-4-6-10/h2-9,20H,1H3,(H,17,19)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,18,17,19,20/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;s9;s10;;s11d13;s12s13s15;s14;d14;s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s18;s20;/rC:6.2962,-.5034,0;5.7988,-1.371,0;5.7987,.364,0;4.7936,-1.371,0;4.7935,.364,0;;.868,.5079,0;.868,-1.5037,0;4.2858,-.5035,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;-.8653,-1.507,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;-1.732,-1.0082,0;-1.7292,-3.0082,0;6.7962,-.5034,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-.4306,-2.7564,0;-1.7285,-3.5082,0;
Duplicates	CHEMBL5189380
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189380.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189380.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189380.sdf