CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI12350 (4844)

Formula C₆H₁₃O₉P

MW 260.14

InChIKey PMTUDJVZIGZBIX-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.41

logP -3.1028

PSA 166.72

MR 46.6843

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -445.30391

PM7_Total_Energy_ev -3748.39824

PM7_Electronic_Energy_ev -21708.91755

PM7_Dipole_Debye 1.58749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.083

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 238.49

PM7_COSMO_Volue_cubic_ang 264.06

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 10.083

PM7_Energy_Gap_ev 9.406

PM7_Global_Hardness_ev 4.703

PM7_Global_Softness_ev 0.212630236019562

PM7_Chemical_Potential_ev -5.38

PM7_Electronigativity_ev 5.38

PM7_Back_Donation_Energy_ev -1.17575

PM7_Electrophilicity_ev 3.077227301722305

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

SMILES C1(C(C(OC1CO)(CO)OP(=O)(O)O)O)O

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

InChI 1/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/f/h11-12H

InChI_3D 1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1

AuxInfo 1/1/N:5,6,3,1,2,4,11,12,9,10,7,13,14,8,15,16/E:(11,12,13)/F:5,6,3,1,2,4,11,12,9,10,13,14,7,8,15,16/E:(11,12)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s3s4;s1;s2;s5;s6;;;s4;d7s13s14s15;s1;s2;s3;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;1.8142,1.8173,0;4.7364,-.5794,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;2.3151,2.6828,0;3.4153,-1.0839,0;4.2319,.7417,0;2.9108,.2372,0;3.8236,-.1711,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;-.2234,-2.0341,0;2.1331,-.6853,0;-2.1849,3.3307,0;2.0656,3.1161,0;3.7085,-1.4889,0;3.9387,1.1468,0;

Duplicates ChEBI12350;ChEBI27884_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12350.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12350.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12350.sdf

Formula	C₆H₁₃O₉P
MW	260.14
InChIKey	PMTUDJVZIGZBIX-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.41
logP	-3.1028
PSA	166.72
MR	46.6843
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-445.30391
PM7_Total_Energy_ev	-3748.39824
PM7_Electronic_Energy_ev	-21708.91755
PM7_Dipole_Debye	1.58749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.083
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	238.49
PM7_COSMO_Volue_cubic_ang	264.06
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	10.083
PM7_Energy_Gap_ev	9.406
PM7_Global_Hardness_ev	4.703
PM7_Global_Softness_ev	0.212630236019562
PM7_Chemical_Potential_ev	-5.38
PM7_Electronigativity_ev	5.38
PM7_Back_Donation_Energy_ev	-1.17575
PM7_Electrophilicity_ev	3.077227301722305
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl] dihydrogen phosphate
SMILES	C1(C(C(OC1CO)(CO)OP(=O)(O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OP(=O)(O)O
InChI	1/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/f/h11-12H
InChI_3D	1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1
AuxInfo	1/1/N:5,6,3,1,2,4,11,12,9,10,7,13,14,8,15,16/E:(11,12,13)/F:5,6,3,1,2,4,11,12,9,10,13,14,7,8,15,16/E:(11,12)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s3s4;s1;s2;s5;s6;;;s4;d7s13s14s15;s1;s2;s3;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;1.8142,1.8173,0;4.7364,-.5794,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;2.3151,2.6828,0;3.4153,-1.0839,0;4.2319,.7417,0;2.9108,.2372,0;3.8236,-.1711,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;-.2234,-2.0341,0;2.1331,-.6853,0;-2.1849,3.3307,0;2.0656,3.1161,0;3.7085,-1.4889,0;3.9387,1.1468,0;
Duplicates	ChEBI12350;ChEBI27884_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12350.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12350.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12350.sdf