CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14556 (11899)

Formula C₂H₄O₃

MW 76.05

InChIKey KFSLWBXXFJQRDL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.98

logP 0.0225

PSA 46.53

MR 14.5848

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.95435

PM7_Total_Energy_ev -1183.05808

PM7_Electronic_Energy_ev -3584.62202

PM7_Dipole_Debye 2.55945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.994

PM7_LUMO_Energy_ev -0.401

PM7_COSMO_Area_square_ang 102.61

PM7_COSMO_Volue_cubic_ang 85.43

PM7_Electron_Affinity_ev 0.401

PM7_Ionization_Energy_ev 10.994

PM7_Energy_Gap_ev 10.593

PM7_Global_Hardness_ev 5.2965

PM7_Global_Softness_ev 0.18880392712168412

PM7_Chemical_Potential_ev -5.6975

PM7_Electronigativity_ev 5.6975

PM7_Back_Donation_Energy_ev -1.324125

PM7_Electrophilicity_ev 3.064429930142547

OPENEYE_Name peroxyacetic acid

SMILES C(=O)(C)OO

Canonical_SMILES CC(=O)OO

InChI 1/C2H4O3/c1-2(3)5-4/h4H,1H3

InChI_3D 1S/C2H4O3/c1-2(3)5-4/h4H,1H3

AuxInfo 1/0/N:2,1,3,4,5/rA:9nCCOOOHHHH/rB:s1;d1;;s1s4;s2;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;0,1.7321,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.25,2.1651,0;

Duplicates DB14556

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14556.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14556.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14556.sdf

Formula	C₂H₄O₃
MW	76.05
InChIKey	KFSLWBXXFJQRDL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.98
logP	0.0225
PSA	46.53
MR	14.5848
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.95435
PM7_Total_Energy_ev	-1183.05808
PM7_Electronic_Energy_ev	-3584.62202
PM7_Dipole_Debye	2.55945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.994
PM7_LUMO_Energy_ev	-0.401
PM7_COSMO_Area_square_ang	102.61
PM7_COSMO_Volue_cubic_ang	85.43
PM7_Electron_Affinity_ev	0.401
PM7_Ionization_Energy_ev	10.994
PM7_Energy_Gap_ev	10.593
PM7_Global_Hardness_ev	5.2965
PM7_Global_Softness_ev	0.18880392712168412
PM7_Chemical_Potential_ev	-5.6975
PM7_Electronigativity_ev	5.6975
PM7_Back_Donation_Energy_ev	-1.324125
PM7_Electrophilicity_ev	3.064429930142547
OPENEYE_Name	peroxyacetic acid
SMILES	C(=O)(C)OO
Canonical_SMILES	CC(=O)OO
InChI	1/C2H4O3/c1-2(3)5-4/h4H,1H3
InChI_3D	1S/C2H4O3/c1-2(3)5-4/h4H,1H3
AuxInfo	1/0/N:2,1,3,4,5/rA:9nCCOOOHHHH/rB:s1;d1;;s1s4;s2;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;0,1.7321,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.25,2.1651,0;
Duplicates	DB14556
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14556.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14556.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14556.sdf