CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2229_t1 (503)

Formula C₆H₈O₁₀P

MW 271.1

InChIKey BPSBSLHGBGNAOJ-TVZPREIZNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.78

logP -1.7703

PSA 194.79

MR 49.7931

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -409.37038

PM7_Total_Energy_ev -3973.40169

PM7_Electronic_Energy_ev -21076.32545

PM7_Dipole_Debye 15.96677

PM7_Point_Group C1

PM7_HOMO_Energy_ev 2.236

PM7_LUMO_Energy_ev 8.975

PM7_COSMO_Area_square_ang 243.68

PM7_COSMO_Volue_cubic_ang 257.95

PM7_Electron_Affinity_ev -8.975

PM7_Ionization_Energy_ev -2.236

PM7_Energy_Gap_ev 6.739

PM7_Global_Hardness_ev 3.3695

PM7_Global_Softness_ev 0.2967799376762131

PM7_Chemical_Potential_ev 5.6055

PM7_Electronigativity_ev -5.6055

PM7_Back_Donation_Energy_ev -0.842375

PM7_Electrophilicity_ev 4.662654733640006

OPENEYE_Name (~{Z},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-phosphonatooxy-hex-2-enoate

SMILES C(=C(C(C(COP(=O)([O-])[O-])O)O)O)(C(=O)[O-])O

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

InChI 1/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/fC6H8O10P/q-3

InChI_3D 1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,7-10H,1H2,(H,11,12)(H2,13,14,15)/b5-4-/t2-,3-/m1/s1

AuxInfo 1/1/N:3,5,6,4,1,2,12,13,11,7,8,10,9,14,15,16,17/E:(11,12)(13,14,15)/F:m/E:m/rA:25cCCCCCCOOOO-OOOO-O-OPHHHHHHHH/rB:s1;;w1;s3;s4s5;s1;d2;;s2;s4;s5;s6;;;s3;d9s14s15s16;s3;s3;s5;s6;s7;s11;s12;s13;/rC:;-.5,-.866,0;2.5,2.5981,0;1,0,0;2,1.7321,0;1.5,.866,0;-.5,.866,0;-1.5,-.866,0;4,5.1962,0;0,-1.7321,0;1.5,-.866,0;1.134,2.2321,0;2.366,.366,0;2.634,4.8301,0;4.366,3.8301,0;3,3.4641,0;3.5,4.3301,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;1.067,1.116,0;-1,.866,0;1.25,-1.299,0;1.134,2.7321,0;2.366,-.134,0;

Duplicates ChEBI2229_t1;ChEBI15865_t1;ChEBI20750_t1;ChEBI49039_t1;ChEBI58774_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2229_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2229_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2229_t1.sdf

Formula	C₆H₈O₁₀P
MW	271.1
InChIKey	BPSBSLHGBGNAOJ-TVZPREIZNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.78
logP	-1.7703
PSA	194.79
MR	49.7931
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-409.37038
PM7_Total_Energy_ev	-3973.40169
PM7_Electronic_Energy_ev	-21076.32545
PM7_Dipole_Debye	15.96677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	2.236
PM7_LUMO_Energy_ev	8.975
PM7_COSMO_Area_square_ang	243.68
PM7_COSMO_Volue_cubic_ang	257.95
PM7_Electron_Affinity_ev	-8.975
PM7_Ionization_Energy_ev	-2.236
PM7_Energy_Gap_ev	6.739
PM7_Global_Hardness_ev	3.3695
PM7_Global_Softness_ev	0.2967799376762131
PM7_Chemical_Potential_ev	5.6055
PM7_Electronigativity_ev	-5.6055
PM7_Back_Donation_Energy_ev	-0.842375
PM7_Electrophilicity_ev	4.662654733640006
OPENEYE_Name	(~{Z},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-phosphonatooxy-hex-2-enoate
SMILES	C(=C(C(C(COP(=O)([O-])[O-])O)O)O)(C(=O)[O-])O
Canonical_SMILES	O[C@@H]([C@H](/C(=C(C(=O)O)/O)/O)O)COP(=O)(O)O
InChI	1/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/fC6H8O10P/q-3
InChI_3D	1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,7-10H,1H2,(H,11,12)(H2,13,14,15)/b5-4-/t2-,3-/m1/s1
AuxInfo	1/1/N:3,5,6,4,1,2,12,13,11,7,8,10,9,14,15,16,17/E:(11,12)(13,14,15)/F:m/E:m/rA:25cCCCCCCOOOO-OOOO-O-OPHHHHHHHH/rB:s1;;w1;s3;s4s5;s1;d2;;s2;s4;s5;s6;;;s3;d9s14s15s16;s3;s3;s5;s6;s7;s11;s12;s13;/rC:;-.5,-.866,0;2.5,2.5981,0;1,0,0;2,1.7321,0;1.5,.866,0;-.5,.866,0;-1.5,-.866,0;4,5.1962,0;0,-1.7321,0;1.5,-.866,0;1.134,2.2321,0;2.366,.366,0;2.634,4.8301,0;4.366,3.8301,0;3,3.4641,0;3.5,4.3301,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;1.067,1.116,0;-1,.866,0;1.25,-1.299,0;1.134,2.7321,0;2.366,-.134,0;
Duplicates	ChEBI2229_t1;ChEBI15865_t1;ChEBI20750_t1;ChEBI49039_t1;ChEBI58774_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2229_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2229_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2229_t1.sdf