CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3310_m1 (1165)

Formula C₂H₃O₂

MW 59.04

InChIKey QTBSBXVTEAMEQO-IHYUMFSLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 8

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 0.0909

PSA 37.3

MR 13.4998

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.0547

PM7_Total_Energy_ev -878.63778

PM7_Electronic_Energy_ev -2312.81304

PM7_Dipole_Debye 4.3001

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.172

PM7_LUMO_Energy_ev 7.818

PM7_COSMO_Area_square_ang 89.19

PM7_COSMO_Volue_cubic_ang 71.54

PM7_Electron_Affinity_ev -7.818

PM7_Ionization_Energy_ev 4.172

PM7_Energy_Gap_ev 11.99

PM7_Global_Hardness_ev 5.995

PM7_Global_Softness_ev 0.16680567139282734

PM7_Chemical_Potential_ev 1.823

PM7_Electronigativity_ev -1.823

PM7_Back_Donation_Energy_ev -1.49875

PM7_Electrophilicity_ev 0.27717506255212676

OPENEYE_Name acetate

SMILES C(=O)(C)[O-]

Canonical_SMILES CC(=O)O

InChI 1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/fC2H3O2/q-1

InChI_3D 1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

AuxInfo 1/1/N:2,1,3,4/E:(3,4)/F:m/E:m/rA:7nCCO-OHHH/rB:s1;s1;d1;s2;s2;s2;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;

Duplicates ChEBI3310_m1;ChEBI3310_m2;ChEBI31289_m2;ChEBI31289_m3;ChEBI31357_m2;ChEBI32029_m1;ChEBI32138_m1;ChEBI32214_m1;ChEBI32954_m1;ChEBI52294_m2;ChEBI59199_m1;ChEBI59199_m2;ChEBI62947_m2;ChEBI62964_m2;ChEBI62964_m3;ChEBI62984_m1;ChEBI62984_m2;ChEBI63045_m2;ChEBI63078_m1;ChEBI63078_m2;ChEBI63078_m3;ChEBI63879_m1;ChEBI75192_m1;ChEBI85138_m2;ChEBI85138_m3;ChEBI190441_m1;ChEBI190441_m2;ChEBI192418_m3_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3310_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3310_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3310_m1.sdf

Formula	C₂H₃O₂
MW	59.04
InChIKey	QTBSBXVTEAMEQO-IHYUMFSLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	8
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	0.0909
PSA	37.3
MR	13.4998
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.0547
PM7_Total_Energy_ev	-878.63778
PM7_Electronic_Energy_ev	-2312.81304
PM7_Dipole_Debye	4.3001
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.172
PM7_LUMO_Energy_ev	7.818
PM7_COSMO_Area_square_ang	89.19
PM7_COSMO_Volue_cubic_ang	71.54
PM7_Electron_Affinity_ev	-7.818
PM7_Ionization_Energy_ev	4.172
PM7_Energy_Gap_ev	11.99
PM7_Global_Hardness_ev	5.995
PM7_Global_Softness_ev	0.16680567139282734
PM7_Chemical_Potential_ev	1.823
PM7_Electronigativity_ev	-1.823
PM7_Back_Donation_Energy_ev	-1.49875
PM7_Electrophilicity_ev	0.27717506255212676
OPENEYE_Name	acetate
SMILES	C(=O)(C)[O-]
Canonical_SMILES	CC(=O)O
InChI	1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/fC2H3O2/q-1
InChI_3D	1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
AuxInfo	1/1/N:2,1,3,4/E:(3,4)/F:m/E:m/rA:7nCCO-OHHH/rB:s1;s1;d1;s2;s2;s2;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;
Duplicates	ChEBI3310_m1;ChEBI3310_m2;ChEBI31289_m2;ChEBI31289_m3;ChEBI31357_m2;ChEBI32029_m1;ChEBI32138_m1;ChEBI32214_m1;ChEBI32954_m1;ChEBI52294_m2;ChEBI59199_m1;ChEBI59199_m2;ChEBI62947_m2;ChEBI62964_m2;ChEBI62964_m3;ChEBI62984_m1;ChEBI62984_m2;ChEBI63045_m2;ChEBI63078_m1;ChEBI63078_m2;ChEBI63078_m3;ChEBI63879_m1;ChEBI75192_m1;ChEBI85138_m2;ChEBI85138_m3;ChEBI190441_m1;ChEBI190441_m2;ChEBI192418_m3_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3310_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3310_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3310_m1.sdf