CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5091_m2 (2142)

Formula C₂H₄O₂

MW 60.05

InChIKey QTBSBXVTEAMEQO-TULZNQERNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.6

logP 0.0909

PSA 37.3

MR 13.4998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.47881

PM7_Total_Energy_ev -890.59658

PM7_Electronic_Energy_ev -2476.29573

PM7_Dipole_Debye 4.55098

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.989

PM7_LUMO_Energy_ev 0.797

PM7_COSMO_Area_square_ang 91.61

PM7_COSMO_Volue_cubic_ang 74.38

PM7_Electron_Affinity_ev -0.797

PM7_Ionization_Energy_ev 10.989

PM7_Energy_Gap_ev 11.786

PM7_Global_Hardness_ev 5.893

PM7_Global_Softness_ev 0.1696928559307653

PM7_Chemical_Potential_ev -5.096

PM7_Electronigativity_ev 5.096

PM7_Back_Donation_Energy_ev -1.47325

PM7_Electrophilicity_ev 2.203395214661463

OPENEYE_Name acetic acid

SMILES C(=O)(C)O

Canonical_SMILES CC(=O)O

InChI 1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H

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

AuxInfo 1/1/N:2,1,3,4/E:(3,4)/F:2,1,4,3/rA:8nCCOOHHHH/rB:s1;d1;s1;s2;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.25,1.299,0;

Duplicates ChEBI5091_m2;ChEBI5554_m2;ChEBI7446_m2;ChEBI8246_m1;ChEBI31324_m1;ChEBI31387_m2;ChEBI31792_m2;ChEBI59728_m2;ChEBI59900_m2;ChEBI59900_m3;ChEBI63333_m2;ChEBI63530_m2;ChEBI63530_m3;ChEBI63597_m1;ChEBI66869_m2;ChEBI66895_m2;ChEBI66895_m3;ChEBI68564_m2;ChEBI70714_m2;ChEBI70715_m2;ChEBI74889_m2;ChEBI81711_m2;ChEBI81711_m3;ChEBI81837_m2;ChEBI81837_m3;ChEBI81837_m4;ChEBI82081_m2;ChEBI132481_m1;ChEBI142400_m2;ChEBI142400_m3;ChEBI167202_m1;ChEBI180611_m2;ChEBI188368_m2;ChEBI189435_m1;ChEBI193049

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m2.sdf

Formula	C₂H₄O₂
MW	60.05
InChIKey	QTBSBXVTEAMEQO-TULZNQERNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.6
logP	0.0909
PSA	37.3
MR	13.4998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.47881
PM7_Total_Energy_ev	-890.59658
PM7_Electronic_Energy_ev	-2476.29573
PM7_Dipole_Debye	4.55098
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.989
PM7_LUMO_Energy_ev	0.797
PM7_COSMO_Area_square_ang	91.61
PM7_COSMO_Volue_cubic_ang	74.38
PM7_Electron_Affinity_ev	-0.797
PM7_Ionization_Energy_ev	10.989
PM7_Energy_Gap_ev	11.786
PM7_Global_Hardness_ev	5.893
PM7_Global_Softness_ev	0.1696928559307653
PM7_Chemical_Potential_ev	-5.096
PM7_Electronigativity_ev	5.096
PM7_Back_Donation_Energy_ev	-1.47325
PM7_Electrophilicity_ev	2.203395214661463
OPENEYE_Name	acetic acid
SMILES	C(=O)(C)O
Canonical_SMILES	CC(=O)O
InChI	1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H
InChI_3D	1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
AuxInfo	1/1/N:2,1,3,4/E:(3,4)/F:2,1,4,3/rA:8nCCOOHHHH/rB:s1;d1;s1;s2;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI5091_m2;ChEBI5554_m2;ChEBI7446_m2;ChEBI8246_m1;ChEBI31324_m1;ChEBI31387_m2;ChEBI31792_m2;ChEBI59728_m2;ChEBI59900_m2;ChEBI59900_m3;ChEBI63333_m2;ChEBI63530_m2;ChEBI63530_m3;ChEBI63597_m1;ChEBI66869_m2;ChEBI66895_m2;ChEBI66895_m3;ChEBI68564_m2;ChEBI70714_m2;ChEBI70715_m2;ChEBI74889_m2;ChEBI81711_m2;ChEBI81711_m3;ChEBI81837_m2;ChEBI81837_m3;ChEBI81837_m4;ChEBI82081_m2;ChEBI132481_m1;ChEBI142400_m2;ChEBI142400_m3;ChEBI167202_m1;ChEBI180611_m2;ChEBI188368_m2;ChEBI189435_m1;ChEBI193049
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m2.sdf