CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5457_s0 (2313)

Formula C₆H₁₅O₈P

MW 246.15

InChIKey LLCSXHMJULHSJN-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.11

logP -2.1736

PSA 146.49

MR 47.5985

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.12889

PM7_Total_Energy_ev -3479.93714

PM7_Electronic_Energy_ev -19366.00786

PM7_Dipole_Debye 4.72088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.84

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 243.04

PM7_COSMO_Volue_cubic_ang 264.95

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 9.84

PM7_Energy_Gap_ev 9.568

PM7_Global_Hardness_ev 4.784

PM7_Global_Softness_ev 0.20903010033444816

PM7_Chemical_Potential_ev -5.056

PM7_Electronigativity_ev 5.056

PM7_Back_Donation_Energy_ev -1.196

PM7_Electrophilicity_ev 2.6717324414715717

OPENEYE_Name bis[(2~{R})-2,3-dihydroxypropyl] hydrogen phosphate

SMILES C(C(COP(=O)(O)OCC(CO)O)O)O

Canonical_SMILES OC[C@H](CO[P@@](=O)(OC[C@@H](CO)O)O)O

InChI 1/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/f/h11H

InChI_3D 1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/t5-,6-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,10,11,7,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:1,2,3,4,5,6,8,9,10,11,12,7,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/rA:30cCCCCCCOOOOOOOOPHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s1;s2;s5;s6;;s3;s4;d7s12s13s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s8;s9;s10;s11;s12;/rC:;4,-4,0;2,0,0;4,-2,0;1,0,0;4,-3,0;4,1,0;-1,0,0;4,-5,0;1,1,0;3,-3,0;5,0,0;3,0,0;4,-1,0;4,0,0;0,-.5,0;0,.5,0;4.5,-4,0;3.5,-4,0;2,.5,0;2,-.5,0;3.5,-2,0;4.5,-2,0;1,-.5,0;4.5,-3,0;-1.25,-.433,0;4.433,-5.25,0;.567,1.25,0;2.75,-3.433,0;5.25,.433,0;

Duplicates ChEBI5457_s0;ChEBI64956;ChEBI85411_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5457_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5457_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5457_s0.sdf

Formula	C₆H₁₅O₈P
MW	246.15
InChIKey	LLCSXHMJULHSJN-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.11
logP	-2.1736
PSA	146.49
MR	47.5985
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.12889
PM7_Total_Energy_ev	-3479.93714
PM7_Electronic_Energy_ev	-19366.00786
PM7_Dipole_Debye	4.72088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.84
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	243.04
PM7_COSMO_Volue_cubic_ang	264.95
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	9.84
PM7_Energy_Gap_ev	9.568
PM7_Global_Hardness_ev	4.784
PM7_Global_Softness_ev	0.20903010033444816
PM7_Chemical_Potential_ev	-5.056
PM7_Electronigativity_ev	5.056
PM7_Back_Donation_Energy_ev	-1.196
PM7_Electrophilicity_ev	2.6717324414715717
OPENEYE_Name	bis[(2~{R})-2,3-dihydroxypropyl] hydrogen phosphate
SMILES	C(C(COP(=O)(O)OCC(CO)O)O)O
Canonical_SMILES	OC[C@H](CO[P@@](=O)(OC[C@@H](CO)O)O)O
InChI	1/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/f/h11H
InChI_3D	1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/t5-,6-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,10,11,7,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:1,2,3,4,5,6,8,9,10,11,12,7,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/rA:30cCCCCCCOOOOOOOOPHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s1;s2;s5;s6;;s3;s4;d7s12s13s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s8;s9;s10;s11;s12;/rC:;4,-4,0;2,0,0;4,-2,0;1,0,0;4,-3,0;4,1,0;-1,0,0;4,-5,0;1,1,0;3,-3,0;5,0,0;3,0,0;4,-1,0;4,0,0;0,-.5,0;0,.5,0;4.5,-4,0;3.5,-4,0;2,.5,0;2,-.5,0;3.5,-2,0;4.5,-2,0;1,-.5,0;4.5,-3,0;-1.25,-.433,0;4.433,-5.25,0;.567,1.25,0;2.75,-3.433,0;5.25,.433,0;
Duplicates	ChEBI5457_s0;ChEBI64956;ChEBI85411_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5457_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5457_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5457_s0.sdf