CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48462 (13996)

Formula C₅H₁₁O₇P

MW 214.11

InChIKey XXQFKXPJJNBLSU-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.57

logP -1.4377

PSA 126.26

MR 39.5157

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.10604

PM7_Total_Energy_ev -3008.3587

PM7_Electronic_Energy_ev -15397.65117

PM7_Dipole_Debye 2.81048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.235

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 206.48

PM7_COSMO_Volue_cubic_ang 214.93

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 10.235

PM7_Energy_Gap_ev 9.409

PM7_Global_Hardness_ev 4.7045

PM7_Global_Softness_ev 0.2125624402168137

PM7_Chemical_Potential_ev -5.5305

PM7_Electronigativity_ev 5.5305

PM7_Back_Donation_Energy_ev -1.176125

PM7_Electrophilicity_ev 3.2507631257306833

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl] dihydrogen phosphate

SMILES C1(C(C(OC1C)OP(=O)(O)O)O)O

Canonical_SMILES C[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OP(=O)(O)O

InChI 1/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/f/h8-9H

InChI_3D 1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/t2-,3-,4-,5-/m1/s1

AuxInfo 1/1/N:5,3,1,2,4,8,9,6,10,11,7,12,13/E:(8,9,10)/F:5,3,1,2,4,8,9,10,11,6,7,12,13/E:(8,9)/rA:24cCCCCCOOOOOOOPHHHHHHHHHHH/rB:s1;s1;s2;s3;;s3s4;s1;s2;;;s4;d6s10s11s12;s1;s2;s3;s4;s5;s5;s5;s8;s9;s10;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;2.8161,3.5483,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.1806,2.1819,0;1.4497,3.1837,0;1.8142,1.8173,0;2.3151,2.6828,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4343,2.8988,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.6139,2.4314,0;1.0164,2.9342,0;

Duplicates ChEBI48462

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48462.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48462.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48462.sdf

Formula	C₅H₁₁O₇P
MW	214.11
InChIKey	XXQFKXPJJNBLSU-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.57
logP	-1.4377
PSA	126.26
MR	39.5157
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.10604
PM7_Total_Energy_ev	-3008.3587
PM7_Electronic_Energy_ev	-15397.65117
PM7_Dipole_Debye	2.81048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.235
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	206.48
PM7_COSMO_Volue_cubic_ang	214.93
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	10.235
PM7_Energy_Gap_ev	9.409
PM7_Global_Hardness_ev	4.7045
PM7_Global_Softness_ev	0.2125624402168137
PM7_Chemical_Potential_ev	-5.5305
PM7_Electronigativity_ev	5.5305
PM7_Back_Donation_Energy_ev	-1.176125
PM7_Electrophilicity_ev	3.2507631257306833
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl] dihydrogen phosphate
SMILES	C1(C(C(OC1C)OP(=O)(O)O)O)O
Canonical_SMILES	C[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OP(=O)(O)O
InChI	1/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/f/h8-9H
InChI_3D	1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/t2-,3-,4-,5-/m1/s1
AuxInfo	1/1/N:5,3,1,2,4,8,9,6,10,11,7,12,13/E:(8,9,10)/F:5,3,1,2,4,8,9,10,11,6,7,12,13/E:(8,9)/rA:24cCCCCCOOOOOOOPHHHHHHHHHHH/rB:s1;s1;s2;s3;;s3s4;s1;s2;;;s4;d6s10s11s12;s1;s2;s3;s4;s5;s5;s5;s8;s9;s10;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;2.8161,3.5483,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.1806,2.1819,0;1.4497,3.1837,0;1.8142,1.8173,0;2.3151,2.6828,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4343,2.8988,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.6139,2.4314,0;1.0164,2.9342,0;
Duplicates	ChEBI48462
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48462.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48462.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48462.sdf