CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15900 (5256)

Formula C₄H₄O₅

MW 132.07

InChIKey DCEMCPAKSGRHCN-AOTPWWKUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.99

logP -1.077

PSA 87.13

MR 23.8566

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.62074

PM7_Total_Energy_ev -2020.77603

PM7_Electronic_Energy_ev -7776.01035

PM7_Dipole_Debye 0.59502

PM7_Point_Group C2

PM7_HOMO_Energy_ev -11.242

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 146.33

PM7_COSMO_Volue_cubic_ang 134.83

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 11.242

PM7_Energy_Gap_ev 10.822

PM7_Global_Hardness_ev 5.411

PM7_Global_Softness_ev 0.18480872297172427

PM7_Chemical_Potential_ev -5.831

PM7_Electronigativity_ev 5.831

PM7_Back_Donation_Energy_ev -1.35275

PM7_Electrophilicity_ev 3.141800129366106

OPENEYE_Name (2~{R},3~{R})-oxirane-2,3-dicarboxylic acid

SMILES C(=O)(C1C(O1)C(=O)O)O

Canonical_SMILES OC(=O)[C@@H]1O[C@H]1C(=O)O

InChI 1/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/f/h5,7H

InChI_3D 1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2-/m1/s1

AuxInfo 1/1/N:3,4,1,2,5,8,6,9,7/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:3,4,1,2,8,5,9,6,7/E:(1,2)(3,4)(5,7)(6,8)/rA:13cCCCCOOOOOHHHH/rB:;s1;s2s3;d1;d2;s3s4;s1;s2;s3;s4;s8;s9;/rC:-.1733,-.9849,0;1.9399,.3413,0;;1,0,0;-1.1129,-1.3272,0;2.7055,-.302,0;.5,.8682,0;.593,-1.6274,0;2.1143,1.326,0;-.47,.1707,0;1.0866,-.4924,0;.5063,-2.1198,0;2.5843,1.4967,0;

Duplicates ChEBI15900

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15900.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15900.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15900.sdf

Formula	C₄H₄O₅
MW	132.07
InChIKey	DCEMCPAKSGRHCN-AOTPWWKUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.99
logP	-1.077
PSA	87.13
MR	23.8566
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.62074
PM7_Total_Energy_ev	-2020.77603
PM7_Electronic_Energy_ev	-7776.01035
PM7_Dipole_Debye	0.59502
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-11.242
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	146.33
PM7_COSMO_Volue_cubic_ang	134.83
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	11.242
PM7_Energy_Gap_ev	10.822
PM7_Global_Hardness_ev	5.411
PM7_Global_Softness_ev	0.18480872297172427
PM7_Chemical_Potential_ev	-5.831
PM7_Electronigativity_ev	5.831
PM7_Back_Donation_Energy_ev	-1.35275
PM7_Electrophilicity_ev	3.141800129366106
OPENEYE_Name	(2~{R},3~{R})-oxirane-2,3-dicarboxylic acid
SMILES	C(=O)(C1C(O1)C(=O)O)O
Canonical_SMILES	OC(=O)[C@@H]1O[C@H]1C(=O)O
InChI	1/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/f/h5,7H
InChI_3D	1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2-/m1/s1
AuxInfo	1/1/N:3,4,1,2,5,8,6,9,7/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:3,4,1,2,8,5,9,6,7/E:(1,2)(3,4)(5,7)(6,8)/rA:13cCCCCOOOOOHHHH/rB:;s1;s2s3;d1;d2;s3s4;s1;s2;s3;s4;s8;s9;/rC:-.1733,-.9849,0;1.9399,.3413,0;;1,0,0;-1.1129,-1.3272,0;2.7055,-.302,0;.5,.8682,0;.593,-1.6274,0;2.1143,1.326,0;-.47,.1707,0;1.0866,-.4924,0;.5063,-2.1198,0;2.5843,1.4967,0;
Duplicates	ChEBI15900
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15900.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15900.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15900.sdf