CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194859 (108045)

Formula C₉H₇NO₂

MW 161.16

InChIKey RAMPDACRJWTXEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 1.34488

PSA 50.09

MR 42.4365

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.45364

PM7_Total_Energy_ev -1975.76225

PM7_Electronic_Energy_ev -9790.17097

PM7_Dipole_Debye 5.49416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.52

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 193.7

PM7_COSMO_Volue_cubic_ang 193.98

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 10.52

PM7_Energy_Gap_ev 9.328

PM7_Global_Hardness_ev 4.664

PM7_Global_Softness_ev 0.2144082332761578

PM7_Chemical_Potential_ev -5.856

PM7_Electronigativity_ev 5.856

PM7_Back_Donation_Energy_ev -1.166

PM7_Electrophilicity_ev 3.676322469982847

OPENEYE_Name methyl 2-cyanobenzoate

SMILES C(#N)c1ccccc1C(=O)OC

Canonical_SMILES COC(=O)c1ccccc1C#N

InChI 1/C9H7NO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,1H3

InChI_3D 1S/C9H7NO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,1H3

AuxInfo 1/0/N:9,2,3,4,5,1,6,7,8,10,11,12/rA:19nCCCCCCCCCNOOHHHHHHH/rB:;d2;s2;s3;s1d4;d5s6;s7;;t1;d8;s8s9;s2;s3;s4;s5;s9;s9;s9;/rC:1.735,2.0001,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-1.7321,3.7604,0;2.6025,2.4976,0;.866,4.2604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;

Duplicates ChEBI194859

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194859.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194859.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194859.sdf

Formula	C₉H₇NO₂
MW	161.16
InChIKey	RAMPDACRJWTXEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	1.34488
PSA	50.09
MR	42.4365
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.45364
PM7_Total_Energy_ev	-1975.76225
PM7_Electronic_Energy_ev	-9790.17097
PM7_Dipole_Debye	5.49416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.52
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	193.7
PM7_COSMO_Volue_cubic_ang	193.98
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	10.52
PM7_Energy_Gap_ev	9.328
PM7_Global_Hardness_ev	4.664
PM7_Global_Softness_ev	0.2144082332761578
PM7_Chemical_Potential_ev	-5.856
PM7_Electronigativity_ev	5.856
PM7_Back_Donation_Energy_ev	-1.166
PM7_Electrophilicity_ev	3.676322469982847
OPENEYE_Name	methyl 2-cyanobenzoate
SMILES	C(#N)c1ccccc1C(=O)OC
Canonical_SMILES	COC(=O)c1ccccc1C#N
InChI	1/C9H7NO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,1H3
InChI_3D	1S/C9H7NO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,1H3
AuxInfo	1/0/N:9,2,3,4,5,1,6,7,8,10,11,12/rA:19nCCCCCCCCCNOOHHHHHHH/rB:;d2;s2;s3;s1d4;d5s6;s7;;t1;d8;s8s9;s2;s3;s4;s5;s9;s9;s9;/rC:1.735,2.0001,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-1.7321,3.7604,0;2.6025,2.4976,0;.866,4.2604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;
Duplicates	ChEBI194859
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194859.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194859.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194859.sdf