CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193089 (106521)

Formula C₆H₅O₄P

MW 172.08

InChIKey CMPQUABWPXYYSH-FCCJGRFUNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.6

logP 1.1581

PSA 76.57

MR 39.1141

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.31612

PM7_Total_Energy_ev -2163.46767

PM7_Electronic_Energy_ev -9112.36902

PM7_Dipole_Debye 11.63691

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -0.07

PM7_LUMO_Energy_ev 7.114

PM7_COSMO_Area_square_ang 176.53

PM7_COSMO_Volue_cubic_ang 174.18

PM7_Electron_Affinity_ev -7.114

PM7_Ionization_Energy_ev 0.07

PM7_Energy_Gap_ev 7.184

PM7_Global_Hardness_ev 3.592

PM7_Global_Softness_ev 0.27839643652561247

PM7_Chemical_Potential_ev 3.522

PM7_Electronigativity_ev -3.522

PM7_Back_Donation_Energy_ev -0.898

PM7_Electrophilicity_ev 1.7266820712694877

OPENEYE_Name phenyl phosphate

SMILES c1ccc(cc1)OP(=O)([O-])[O-]

Canonical_SMILES OP(=O)(Oc1ccccc1)O

InChI 1/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/p-2/fC6H5O4P/q-2

InChI_3D 1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(7,8,9)/F:m/E:m/rA:16nCCCCCCO-O-OOPHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7s8d9s10;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.7604,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI193089

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193089.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193089.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193089.sdf

Formula	C₆H₅O₄P
MW	172.08
InChIKey	CMPQUABWPXYYSH-FCCJGRFUNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.6
logP	1.1581
PSA	76.57
MR	39.1141
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.31612
PM7_Total_Energy_ev	-2163.46767
PM7_Electronic_Energy_ev	-9112.36902
PM7_Dipole_Debye	11.63691
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-0.07
PM7_LUMO_Energy_ev	7.114
PM7_COSMO_Area_square_ang	176.53
PM7_COSMO_Volue_cubic_ang	174.18
PM7_Electron_Affinity_ev	-7.114
PM7_Ionization_Energy_ev	0.07
PM7_Energy_Gap_ev	7.184
PM7_Global_Hardness_ev	3.592
PM7_Global_Softness_ev	0.27839643652561247
PM7_Chemical_Potential_ev	3.522
PM7_Electronigativity_ev	-3.522
PM7_Back_Donation_Energy_ev	-0.898
PM7_Electrophilicity_ev	1.7266820712694877
OPENEYE_Name	phenyl phosphate
SMILES	c1ccc(cc1)OP(=O)([O-])[O-]
Canonical_SMILES	OP(=O)(Oc1ccccc1)O
InChI	1/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/p-2/fC6H5O4P/q-2
InChI_3D	1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(7,8,9)/F:m/E:m/rA:16nCCCCCCO-O-OOPHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7s8d9s10;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.7604,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI193089
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193089.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193089.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193089.sdf