CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22191 (7392)

Formula C₂H₃O₅P

MW 138.02

InChIKey LIPOUNRJVLNBCD-HWXHGXDGNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.27

logP -0.3578

PSA 93.64

MR 24.0001

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.46214

PM7_Total_Energy_ev -1941.18364

PM7_Electronic_Energy_ev -6518.11783

PM7_Dipole_Debye 8.72291

PM7_Point_Group Cs

PM7_HOMO_Energy_ev 0.403

PM7_LUMO_Energy_ev 9.19

PM7_COSMO_Area_square_ang 141.83

PM7_COSMO_Volue_cubic_ang 129.53

PM7_Electron_Affinity_ev -9.19

PM7_Ionization_Energy_ev -0.403

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev 4.7965

PM7_Electronigativity_ev -4.7965

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 2.6182328724251733

OPENEYE_Name acetyl 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-2/fC2H3O5P/q-2

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

AuxInfo 1/1/N:2,1,5,3,4,6,7,8/E:(4,5,6)/F:m/E:m/rA:11nCCO-O-OOOPHHH/rB:s1;;;d1;;s1;s3s4d6s7;s2;s2;s2;/rC:;-.5,-.866,0;.5,2.5981,0;.866,1.2321,0;1,0,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;

Duplicates ChEBI22191

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22191.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22191.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22191.sdf

Formula	C₂H₃O₅P
MW	138.02
InChIKey	LIPOUNRJVLNBCD-HWXHGXDGNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.27
logP	-0.3578
PSA	93.64
MR	24.0001
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.46214
PM7_Total_Energy_ev	-1941.18364
PM7_Electronic_Energy_ev	-6518.11783
PM7_Dipole_Debye	8.72291
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	0.403
PM7_LUMO_Energy_ev	9.19
PM7_COSMO_Area_square_ang	141.83
PM7_COSMO_Volue_cubic_ang	129.53
PM7_Electron_Affinity_ev	-9.19
PM7_Ionization_Energy_ev	-0.403
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	4.7965
PM7_Electronigativity_ev	-4.7965
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	2.6182328724251733
OPENEYE_Name	acetyl 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-2/fC2H3O5P/q-2
InChI_3D	1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)
AuxInfo	1/1/N:2,1,5,3,4,6,7,8/E:(4,5,6)/F:m/E:m/rA:11nCCO-O-OOOPHHH/rB:s1;;;d1;;s1;s3s4d6s7;s2;s2;s2;/rC:;-.5,-.866,0;.5,2.5981,0;.866,1.2321,0;1,0,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;
Duplicates	ChEBI22191
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22191.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22191.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22191.sdf