CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6220 (2731)

Formula C₆H₁₃O₈P

MW 244.14

InChIKey PTVXQARCLQPGIR-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP -2.0768

PSA 146.49

MR 45.4845

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.9131

PM7_Total_Energy_ev -3453.61061

PM7_Electronic_Energy_ev -19624.52505

PM7_Dipole_Debye 4.72598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.161

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 224.39

PM7_COSMO_Volue_cubic_ang 244.06

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 10.161

PM7_Energy_Gap_ev 9.321

PM7_Global_Hardness_ev 4.6605

PM7_Global_Softness_ev 0.214569252226156

PM7_Chemical_Potential_ev -5.5005

PM7_Electronigativity_ev 5.5005

PM7_Back_Donation_Energy_ev -1.165125

PM7_Electrophilicity_ev 3.245950032185388

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

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

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

InChI 1/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/f/h10-11H

InChI_3D 1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6-/m0/s1

AuxInfo 1/1/N:6,4,2,1,3,5,10,9,11,7,12,13,8,14,15/E:(10,11,12)/F:6,4,2,1,3,5,10,9,11,12,13,7,8,14,15/E:(10,11)/rA:28cCCCCCCOOOOOOOOPHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s4s5;s1;s2;s3;;;s5;d7s12s13s14;s1;s2;s3;s4;s5;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.9046,4.3177,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.4973,3.0337,0;.6206,3.7251,0;1.2132,2.441,0;1.5589,3.3794,0;-.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;-1.6454,3.614,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;2.8816,3.3536,0;.2363,3.4052,0;

Duplicates ChEBI6220;ChEBI12387;ChEBI28319_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6220.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6220.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6220.sdf

Formula	C₆H₁₃O₈P
MW	244.14
InChIKey	PTVXQARCLQPGIR-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	-2.0768
PSA	146.49
MR	45.4845
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.9131
PM7_Total_Energy_ev	-3453.61061
PM7_Electronic_Energy_ev	-19624.52505
PM7_Dipole_Debye	4.72598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.161
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	224.39
PM7_COSMO_Volue_cubic_ang	244.06
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	10.161
PM7_Energy_Gap_ev	9.321
PM7_Global_Hardness_ev	4.6605
PM7_Global_Softness_ev	0.214569252226156
PM7_Chemical_Potential_ev	-5.5005
PM7_Electronigativity_ev	5.5005
PM7_Back_Donation_Energy_ev	-1.165125
PM7_Electrophilicity_ev	3.245950032185388
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl] dihydrogen phosphate
SMILES	C1(C(C(OC(C1O)OP(=O)(O)O)C)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O[C@H]([C@H]([C@H]1O)O)C)OP(=O)(O)O
InChI	1/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/f/h10-11H
InChI_3D	1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6-/m0/s1
AuxInfo	1/1/N:6,4,2,1,3,5,10,9,11,7,12,13,8,14,15/E:(10,11,12)/F:6,4,2,1,3,5,10,9,11,12,13,7,8,14,15/E:(10,11)/rA:28cCCCCCCOOOOOOOOPHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s4s5;s1;s2;s3;;;s5;d7s12s13s14;s1;s2;s3;s4;s5;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.9046,4.3177,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.4973,3.0337,0;.6206,3.7251,0;1.2132,2.441,0;1.5589,3.3794,0;-.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;-1.6454,3.614,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;2.8816,3.3536,0;.2363,3.4052,0;
Duplicates	ChEBI6220;ChEBI12387;ChEBI28319_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6220.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6220.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6220.sdf