CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27818 (7850)

Formula C₆H₁₃O₉P

MW 260.14

InChIKey JZWRCHGIQIXEPB-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 9

Unbranched_Chain 2

Chiral_Centers 5

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 -3.04

logP -3.1044

PSA 166.72

MR 46.6463

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -453.17563

PM7_Total_Energy_ev -3748.64124

PM7_Electronic_Energy_ev -21668.49174

PM7_Dipole_Debye 3.32554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.977

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 234.44

PM7_COSMO_Volue_cubic_ang 256.79

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 9.977

PM7_Energy_Gap_ev 9.296

PM7_Global_Hardness_ev 4.648

PM7_Global_Softness_ev 0.21514629948364888

PM7_Chemical_Potential_ev -5.329

PM7_Electronigativity_ev 5.329

PM7_Back_Donation_Energy_ev -1.162

PM7_Electrophilicity_ev 3.054888231497418

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{R},6~{R})-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] dihydrogen phosphate

SMILES C1(C(C(OC(C1O)O)CO)O)OP(=O)(O)O

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

InChI 1/C6H13O9P/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H2,11,12,13)/f/h11-12H

InChI_3D 1S/C6H13O9P/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5+,6+/m1/s1

AuxInfo 1/1/N:6,4,2,3,1,5,12,9,10,11,7,13,14,8,15,16/E:(11,12,13)/F:6,4,2,3,1,5,12,9,10,11,13,14,7,8,15,16/E:(11,12)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s4s5;s2;s3;s5;s6;;;s1;d7s13s14s15;s1;s2;s3;s4;s5;s6;s6;s9;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.4077,-2.875,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;2.5323,-1.4663,0;.999,-2.7504,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;-2.311,4.168,0;3.002,-1.6377,0;.5293,-2.5789,0;

Duplicates ChEBI27818

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27818.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27818.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27818.sdf

Formula	C₆H₁₃O₉P
MW	260.14
InChIKey	JZWRCHGIQIXEPB-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	9
Unbranched_Chain	2
Chiral_Centers	5
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	-3.04
logP	-3.1044
PSA	166.72
MR	46.6463
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-453.17563
PM7_Total_Energy_ev	-3748.64124
PM7_Electronic_Energy_ev	-21668.49174
PM7_Dipole_Debye	3.32554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.977
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	234.44
PM7_COSMO_Volue_cubic_ang	256.79
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	9.977
PM7_Energy_Gap_ev	9.296
PM7_Global_Hardness_ev	4.648
PM7_Global_Softness_ev	0.21514629948364888
PM7_Chemical_Potential_ev	-5.329
PM7_Electronigativity_ev	5.329
PM7_Back_Donation_Energy_ev	-1.162
PM7_Electrophilicity_ev	3.054888231497418
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R},6~{R})-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] dihydrogen phosphate
SMILES	C1(C(C(OC(C1O)O)CO)O)OP(=O)(O)O
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)O
InChI	1/C6H13O9P/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H2,11,12,13)/f/h11-12H
InChI_3D	1S/C6H13O9P/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5+,6+/m1/s1
AuxInfo	1/1/N:6,4,2,3,1,5,12,9,10,11,7,13,14,8,15,16/E:(11,12,13)/F:6,4,2,3,1,5,12,9,10,11,13,14,7,8,15,16/E:(11,12)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s4s5;s2;s3;s5;s6;;;s1;d7s13s14s15;s1;s2;s3;s4;s5;s6;s6;s9;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.4077,-2.875,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;2.5323,-1.4663,0;.999,-2.7504,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;-2.311,4.168,0;3.002,-1.6377,0;.5293,-2.5789,0;
Duplicates	ChEBI27818
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27818.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27818.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27818.sdf