CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34076 (10650)

Formula C₉H₁₀N₂O

MW 162.19

InChIKey CXUCKELNYMZTRT-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.3495

PSA 37.79

MR 48.6277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.23058

PM7_Total_Energy_ev -1908.34528

PM7_Electronic_Energy_ev -10477.88233

PM7_Dipole_Debye 2.96395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 190.66

PM7_COSMO_Volue_cubic_ang 196.28

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 8.437

PM7_Global_Hardness_ev 4.2185

PM7_Global_Softness_ev 0.23705108450871162

PM7_Chemical_Potential_ev -4.4635

PM7_Electronigativity_ev 4.4635

PM7_Back_Donation_Energy_ev -1.054625

PM7_Electrophilicity_ev 2.3613644956738176

OPENEYE_Name 3-ethyl-1~{H}-benzimidazol-2-one

SMILES c1ccc2c(c1)[nH]c(=O)n2CC

Canonical_SMILES CCn1c(=O)[nH]c2c1cccc2

InChI 1/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)/f/h10H

InChI_3D 1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,7,10,11,12/F:m/rA:22nCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s5s7;s6s7s9;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;/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;3.3117,-3.2205,0;3.0028,-2.2695,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.8362,-3.375,0;3.7873,-3.0661,0;3.4662,-3.6961,0;3.4783,-2.115,0;2.5272,-2.424,0;2.8483,.7865,0;

Duplicates ChEBI34076

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34076.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34076.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34076.sdf

Formula	C₉H₁₀N₂O
MW	162.19
InChIKey	CXUCKELNYMZTRT-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.3495
PSA	37.79
MR	48.6277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.23058
PM7_Total_Energy_ev	-1908.34528
PM7_Electronic_Energy_ev	-10477.88233
PM7_Dipole_Debye	2.96395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	190.66
PM7_COSMO_Volue_cubic_ang	196.28
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	8.437
PM7_Global_Hardness_ev	4.2185
PM7_Global_Softness_ev	0.23705108450871162
PM7_Chemical_Potential_ev	-4.4635
PM7_Electronigativity_ev	4.4635
PM7_Back_Donation_Energy_ev	-1.054625
PM7_Electrophilicity_ev	2.3613644956738176
OPENEYE_Name	3-ethyl-1~{H}-benzimidazol-2-one
SMILES	c1ccc2c(c1)[nH]c(=O)n2CC
Canonical_SMILES	CCn1c(=O)[nH]c2c1cccc2
InChI	1/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)/f/h10H
InChI_3D	1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,7,10,11,12/F:m/rA:22nCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s5s7;s6s7s9;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;/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;3.3117,-3.2205,0;3.0028,-2.2695,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.8362,-3.375,0;3.7873,-3.0661,0;3.4662,-3.6961,0;3.4783,-2.115,0;2.5272,-2.424,0;2.8483,.7865,0;
Duplicates	ChEBI34076
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34076.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34076.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34076.sdf