CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194897 (108085)

Formula C₉H₇NO₂

MW 161.16

InChIKey XPBHWSMZTSSEJE-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 -27.15885

PM7_Total_Energy_ev -1975.88899

PM7_Electronic_Energy_ev -9578.60474

PM7_Dipole_Debye 5.41775

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.591

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 196.7

PM7_COSMO_Volue_cubic_ang 192.96

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 10.591

PM7_Energy_Gap_ev 9.368

PM7_Global_Hardness_ev 4.684

PM7_Global_Softness_ev 0.2134927412467976

PM7_Chemical_Potential_ev -5.907

PM7_Electronigativity_ev 5.907

PM7_Back_Donation_Energy_ev -1.171

PM7_Electrophilicity_ev 3.7246636421861656

OPENEYE_Name methyl 3-cyanobenzoate

SMILES C(#N)c1cccc(c1)C(=O)OC

Canonical_SMILES COC(=O)c1cccc(c1)C#N

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

InChI_3D 1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)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;;s1s3d5;d4s5;s7;;t1;d8;s8s9;s2;s3;s4;s5;s9;s9;s9;/rC:1.7328,-.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,3.7604,0;-1.7321,3.7604,0;2.5981,-.505,0;.866,4.2604,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;

Duplicates ChEBI194897

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194897.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194897.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194897.sdf

Formula	C₉H₇NO₂
MW	161.16
InChIKey	XPBHWSMZTSSEJE-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	-27.15885
PM7_Total_Energy_ev	-1975.88899
PM7_Electronic_Energy_ev	-9578.60474
PM7_Dipole_Debye	5.41775
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.591
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	196.7
PM7_COSMO_Volue_cubic_ang	192.96
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	10.591
PM7_Energy_Gap_ev	9.368
PM7_Global_Hardness_ev	4.684
PM7_Global_Softness_ev	0.2134927412467976
PM7_Chemical_Potential_ev	-5.907
PM7_Electronigativity_ev	5.907
PM7_Back_Donation_Energy_ev	-1.171
PM7_Electrophilicity_ev	3.7246636421861656
OPENEYE_Name	methyl 3-cyanobenzoate
SMILES	C(#N)c1cccc(c1)C(=O)OC
Canonical_SMILES	COC(=O)c1cccc(c1)C#N
InChI	1/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3
InChI_3D	1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)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;;s1s3d5;d4s5;s7;;t1;d8;s8s9;s2;s3;s4;s5;s9;s9;s9;/rC:1.7328,-.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,3.7604,0;-1.7321,3.7604,0;2.5981,-.505,0;.866,4.2604,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;
Duplicates	ChEBI194897
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194897.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194897.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194897.sdf