CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17541 (6457)

Formula C₆H₁₃O₁₀P

MW 276.14

InChIKey UJTMIRNFEXKGMS-ORTHPHFZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.52

logP -3.3745

PSA 194.79

MR 49.4851

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -505.77782

PM7_Total_Energy_ev -4044.30977

PM7_Electronic_Energy_ev -23807.70386

PM7_Dipole_Debye 7.10334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.011

PM7_LUMO_Energy_ev -0.202

PM7_COSMO_Area_square_ang 245.34

PM7_COSMO_Volue_cubic_ang 271.15

PM7_Electron_Affinity_ev 0.202

PM7_Ionization_Energy_ev 10.011

PM7_Energy_Gap_ev 9.809

PM7_Global_Hardness_ev 4.9045

PM7_Global_Softness_ev 0.20389438270975635

PM7_Chemical_Potential_ev -5.1065

PM7_Electronigativity_ev 5.1065

PM7_Back_Donation_Energy_ev -1.226125

PM7_Electrophilicity_ev 2.6584098531960443

OPENEYE_Name (2~{R},3~{R},4~{R})-2,3,4,5-tetrahydroxy-2-(phosphonooxymethyl)pentanoic acid

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

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

InChI 1/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/f/h10,13-14H

InChI_3D 1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4-,6-/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,6,10,11,12,7,9,13,8,14,15,16,17/E:(10,11)(13,14,15)/F:2,3,4,5,1,6,10,11,12,9,7,13,14,15,8,16,17/E:(13,14)/rA:30cCCCCCCOOOOOOOOOOPHHHHHHHHHHHHH/rB:;;s2;s4;s1s3s5;d1;;s1;s2;s4;s5;s6;;;s3;d8s14s15s16;s2;s2;s3;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;/rC:;2.0981,-2.366,0;-1.366,-.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;1,0,0;-3.9641,1.134,0;-.5,.866,0;2.9641,-2.866,0;1.7321,-1,0;-.134,-2.2321,0;-1,-1.7321,0;-3.5981,-.2321,0;-2.5981,1.5,0;-2.2321,.134,0;-3.0981,.634,0;1.8481,-2.799,0;2.3481,-1.933,0;-1.116,.067,0;-1.616,-.799,0;.9821,-2.299,0;.616,-.933,0;-.25,1.299,0;2.9641,-3.366,0;2.2321,-1,0;.116,-2.6651,0;-1.5,-1.7321,0;-4.0981,-.2321,0;-2.0981,1.5,0;

Duplicates ChEBI17541

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17541.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17541.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17541.sdf

Formula	C₆H₁₃O₁₀P
MW	276.14
InChIKey	UJTMIRNFEXKGMS-ORTHPHFZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.52
logP	-3.3745
PSA	194.79
MR	49.4851
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-505.77782
PM7_Total_Energy_ev	-4044.30977
PM7_Electronic_Energy_ev	-23807.70386
PM7_Dipole_Debye	7.10334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.011
PM7_LUMO_Energy_ev	-0.202
PM7_COSMO_Area_square_ang	245.34
PM7_COSMO_Volue_cubic_ang	271.15
PM7_Electron_Affinity_ev	0.202
PM7_Ionization_Energy_ev	10.011
PM7_Energy_Gap_ev	9.809
PM7_Global_Hardness_ev	4.9045
PM7_Global_Softness_ev	0.20389438270975635
PM7_Chemical_Potential_ev	-5.1065
PM7_Electronigativity_ev	5.1065
PM7_Back_Donation_Energy_ev	-1.226125
PM7_Electrophilicity_ev	2.6584098531960443
OPENEYE_Name	(2~{R},3~{R},4~{R})-2,3,4,5-tetrahydroxy-2-(phosphonooxymethyl)pentanoic acid
SMILES	C(=O)(C(COP(=O)(O)O)(C(C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@](C(=O)O)(COP(=O)(O)O)O)O)O
InChI	1/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/f/h10,13-14H
InChI_3D	1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4-,6-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,6,10,11,12,7,9,13,8,14,15,16,17/E:(10,11)(13,14,15)/F:2,3,4,5,1,6,10,11,12,9,7,13,14,15,8,16,17/E:(13,14)/rA:30cCCCCCCOOOOOOOOOOPHHHHHHHHHHHHH/rB:;;s2;s4;s1s3s5;d1;;s1;s2;s4;s5;s6;;;s3;d8s14s15s16;s2;s2;s3;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;/rC:;2.0981,-2.366,0;-1.366,-.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;1,0,0;-3.9641,1.134,0;-.5,.866,0;2.9641,-2.866,0;1.7321,-1,0;-.134,-2.2321,0;-1,-1.7321,0;-3.5981,-.2321,0;-2.5981,1.5,0;-2.2321,.134,0;-3.0981,.634,0;1.8481,-2.799,0;2.3481,-1.933,0;-1.116,.067,0;-1.616,-.799,0;.9821,-2.299,0;.616,-.933,0;-.25,1.299,0;2.9641,-3.366,0;2.2321,-1,0;.116,-2.6651,0;-1.5,-1.7321,0;-4.0981,-.2321,0;-2.0981,1.5,0;
Duplicates	ChEBI17541
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17541.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17541.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17541.sdf