CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI13711_s0 (4858)

Formula C₂H₄O₅P

MW 139.02

InChIKey LIPOUNRJVLNBCD-KKMMPRCINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.27

logP -0.3578

PSA 93.64

MR 24.0001

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.5511

PM7_Total_Energy_ev -1957.5047

PM7_Electronic_Energy_ev -6745.9623

PM7_Dipole_Debye 5.84265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.943

PM7_LUMO_Energy_ev 4.311

PM7_COSMO_Area_square_ang 144

PM7_COSMO_Volue_cubic_ang 131.5

PM7_Electron_Affinity_ev -4.311

PM7_Ionization_Energy_ev 4.943

PM7_Energy_Gap_ev 9.254

PM7_Global_Hardness_ev 4.627

PM7_Global_Softness_ev 0.2161227577263886

PM7_Chemical_Potential_ev -0.316

PM7_Electronigativity_ev 0.316

PM7_Back_Donation_Energy_ev -1.15675

PM7_Electrophilicity_ev 0.01079057704776313

OPENEYE_Name acetyl hydrogen phosphate

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

Canonical_SMILES CC(=O)OP(=O)(O)O

InChI 1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/p-1/fC2H4O5P/h4H/q-1

InChI_3D 1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)

AuxInfo 1/1/N:2,1,4,3,5,6,7,8/E:(4,5,6)/F:2,1,4,6,3,5,7,8/E:(5,6)/rA:12cCCO-OOOOPHHHH/rB:s1;;d1;;;s1;s3d5s6s7;s2;s2;s2;s6;/rC:;-.5,-.866,0;-.866,2.2321,0;1,0,0;.866,1.2321,0;.5,2.5981,0;-.5,.866,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.25,3.0311,0;

Duplicates ChEBI13711_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/ChEBI13711_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/ChEBI13711_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/ChEBI13711_s0.sdf

Formula	C₂H₄O₅P
MW	139.02
InChIKey	LIPOUNRJVLNBCD-KKMMPRCINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.27
logP	-0.3578
PSA	93.64
MR	24.0001
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.5511
PM7_Total_Energy_ev	-1957.5047
PM7_Electronic_Energy_ev	-6745.9623
PM7_Dipole_Debye	5.84265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.943
PM7_LUMO_Energy_ev	4.311
PM7_COSMO_Area_square_ang	144
PM7_COSMO_Volue_cubic_ang	131.5
PM7_Electron_Affinity_ev	-4.311
PM7_Ionization_Energy_ev	4.943
PM7_Energy_Gap_ev	9.254
PM7_Global_Hardness_ev	4.627
PM7_Global_Softness_ev	0.2161227577263886
PM7_Chemical_Potential_ev	-0.316
PM7_Electronigativity_ev	0.316
PM7_Back_Donation_Energy_ev	-1.15675
PM7_Electrophilicity_ev	0.01079057704776313
OPENEYE_Name	acetyl hydrogen phosphate
SMILES	C(=O)(C)OP(=O)([O-])O
Canonical_SMILES	CC(=O)OP(=O)(O)O
InChI	1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/p-1/fC2H4O5P/h4H/q-1
InChI_3D	1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)
AuxInfo	1/1/N:2,1,4,3,5,6,7,8/E:(4,5,6)/F:2,1,4,6,3,5,7,8/E:(5,6)/rA:12cCCO-OOOOPHHHH/rB:s1;;d1;;;s1;s3d5s6s7;s2;s2;s2;s6;/rC:;-.5,-.866,0;-.866,2.2321,0;1,0,0;.866,1.2321,0;.5,2.5981,0;-.5,.866,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.25,3.0311,0;
Duplicates	ChEBI13711_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/ChEBI13711_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/ChEBI13711_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/ChEBI13711_s0.sdf