CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48501 (14033)

Formula C₂H₂O₅

MW 106.03

InChIKey ZFTFAPZRGNKQPU-URFANOEDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 0.359

PSA 83.83

MR 17.1346

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.58369

PM7_Total_Energy_ev -1748.8902

PM7_Electronic_Energy_ev -5798.62541

PM7_Dipole_Debye 1.25991

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -12.027

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 115.88

PM7_COSMO_Volue_cubic_ang 99.24

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 12.027

PM7_Energy_Gap_ev 11.161

PM7_Global_Hardness_ev 5.5805

PM7_Global_Softness_ev 0.17919541259743751

PM7_Chemical_Potential_ev -6.4465

PM7_Electronigativity_ev 6.4465

PM7_Back_Donation_Energy_ev -1.395125

PM7_Electrophilicity_ev 3.723444337424962

OPENEYE_Name carboxy hydrogen carbonate

SMILES C(=O)(O)OC(=O)O

Canonical_SMILES OC(=O)OC(=O)O

InChI 1/C2H2O5/c3-1(4)7-2(5)6/h(H,3,4)(H,5,6)/f/h3,5H

InChI_3D 1S/C2H2O5/c3-1(4)7-2(5)6/h(H,3,4)(H,5,6)

AuxInfo 1/1/N:1,2,3,5,4,6,7/E:(1,2)(3,4,5,6)/gE:(1,2)/F:1,2,5,3,6,4,7/E:(1,2)(3,5)(4,6)/rA:9nCCOOOOOHH/rB:;d1;d2;s1;s2;s1s2;s5;s6;/rC:;0,1.7321,0;1,0,0;1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;-.25,-1.299,0;-.25,3.0311,0;

Duplicates ChEBI48501

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48501.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48501.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48501.sdf

Formula	C₂H₂O₅
MW	106.03
InChIKey	ZFTFAPZRGNKQPU-URFANOEDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	0.359
PSA	83.83
MR	17.1346
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.58369
PM7_Total_Energy_ev	-1748.8902
PM7_Electronic_Energy_ev	-5798.62541
PM7_Dipole_Debye	1.25991
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-12.027
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	115.88
PM7_COSMO_Volue_cubic_ang	99.24
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	12.027
PM7_Energy_Gap_ev	11.161
PM7_Global_Hardness_ev	5.5805
PM7_Global_Softness_ev	0.17919541259743751
PM7_Chemical_Potential_ev	-6.4465
PM7_Electronigativity_ev	6.4465
PM7_Back_Donation_Energy_ev	-1.395125
PM7_Electrophilicity_ev	3.723444337424962
OPENEYE_Name	carboxy hydrogen carbonate
SMILES	C(=O)(O)OC(=O)O
Canonical_SMILES	OC(=O)OC(=O)O
InChI	1/C2H2O5/c3-1(4)7-2(5)6/h(H,3,4)(H,5,6)/f/h3,5H
InChI_3D	1S/C2H2O5/c3-1(4)7-2(5)6/h(H,3,4)(H,5,6)
AuxInfo	1/1/N:1,2,3,5,4,6,7/E:(1,2)(3,4,5,6)/gE:(1,2)/F:1,2,5,3,6,4,7/E:(1,2)(3,5)(4,6)/rA:9nCCOOOOOHH/rB:;d1;d2;s1;s2;s1s2;s5;s6;/rC:;0,1.7321,0;1,0,0;1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;-.25,-1.299,0;-.25,3.0311,0;
Duplicates	ChEBI48501
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48501.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48501.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48501.sdf