CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192804_m1_s0 (106335)

Formula C₃H₇O₆P

MW 170.06

InChIKey VYBQRFTVBRNQFD-FSDYQDBCNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.72

logP -0.5919

PSA 106.03

MR 30.8539

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.87764

PM7_Total_Energy_ev -2410.3776

PM7_Electronic_Energy_ev -9891.31538

PM7_Dipole_Debye 13.78283

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.424

PM7_LUMO_Energy_ev 8.428

PM7_COSMO_Area_square_ang 173.86

PM7_COSMO_Volue_cubic_ang 171.38

PM7_Electron_Affinity_ev -8.428

PM7_Ionization_Energy_ev -0.424

PM7_Energy_Gap_ev 8.004

PM7_Global_Hardness_ev 4.002

PM7_Global_Softness_ev 0.24987506246876562

PM7_Chemical_Potential_ev 4.426

PM7_Electronigativity_ev -4.426

PM7_Back_Donation_Energy_ev -1.0005

PM7_Electrophilicity_ev 2.4474607696151924

OPENEYE_Name [(1~{R})-2-hydroxy-1-methyl-ethoxy] phosphate

SMILES CC(CO)OOP(=O)([O-])[O-]

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

InChI 1/C3H9O6P/c1-3(2-4)8-9-10(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-2/fC3H7O6P/q-2

InChI_3D 1S/C3H9O6P/c1-3(2-4)8-9-10(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/t3-/m1/s1

AuxInfo 1/1/N:1,2,3,7,4,5,6,8,9,10/E:(5,6,7)/F:m/E:m/rA:17cCCCO-O-OOOOPHHHHHHH/rB:;s1s2;;;;s2;s3;s8;s4s5d6s9;s1;s1;s1;s2;s2;s3;s7;/rC:;0,2,0;0,1,0;-3.5,.134,0;-2.5,1.134,0;-2.5,-.866,0;0,3,0;-1,1,0;-1.5,.134,0;-2.5,.134,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-.433,3.25,0;

Duplicates ChEBI192804_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192804_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192804_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192804_m1_s0.sdf

Formula	C₃H₇O₆P
MW	170.06
InChIKey	VYBQRFTVBRNQFD-FSDYQDBCNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.72
logP	-0.5919
PSA	106.03
MR	30.8539
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.87764
PM7_Total_Energy_ev	-2410.3776
PM7_Electronic_Energy_ev	-9891.31538
PM7_Dipole_Debye	13.78283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.424
PM7_LUMO_Energy_ev	8.428
PM7_COSMO_Area_square_ang	173.86
PM7_COSMO_Volue_cubic_ang	171.38
PM7_Electron_Affinity_ev	-8.428
PM7_Ionization_Energy_ev	-0.424
PM7_Energy_Gap_ev	8.004
PM7_Global_Hardness_ev	4.002
PM7_Global_Softness_ev	0.24987506246876562
PM7_Chemical_Potential_ev	4.426
PM7_Electronigativity_ev	-4.426
PM7_Back_Donation_Energy_ev	-1.0005
PM7_Electrophilicity_ev	2.4474607696151924
OPENEYE_Name	[(1~{R})-2-hydroxy-1-methyl-ethoxy] phosphate
SMILES	CC(CO)OOP(=O)([O-])[O-]
Canonical_SMILES	OC[C@H](OOP(=O)(O)O)C
InChI	1/C3H9O6P/c1-3(2-4)8-9-10(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-2/fC3H7O6P/q-2
InChI_3D	1S/C3H9O6P/c1-3(2-4)8-9-10(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/t3-/m1/s1
AuxInfo	1/1/N:1,2,3,7,4,5,6,8,9,10/E:(5,6,7)/F:m/E:m/rA:17cCCCO-O-OOOOPHHHHHHH/rB:;s1s2;;;;s2;s3;s8;s4s5d6s9;s1;s1;s1;s2;s2;s3;s7;/rC:;0,2,0;0,1,0;-3.5,.134,0;-2.5,1.134,0;-2.5,-.866,0;0,3,0;-1,1,0;-1.5,.134,0;-2.5,.134,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-.433,3.25,0;
Duplicates	ChEBI192804_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192804_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192804_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192804_m1_s0.sdf