CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15807 (5192)

Formula C₅H₁₁O₈P

MW 230.11

InChIKey ILXHFXFPPZGENN-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

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 -2.74

logP -2.4653

PSA 146.49

MR 40.6775

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -411.23757

PM7_Total_Energy_ev -3303.54907

PM7_Electronic_Energy_ev -17793.86334

PM7_Dipole_Debye 2.37013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.035

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 204.23

PM7_COSMO_Volue_cubic_ang 220.65

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 10.035

PM7_Energy_Gap_ev 9.32

PM7_Global_Hardness_ev 4.66

PM7_Global_Softness_ev 0.2145922746781116

PM7_Chemical_Potential_ev -5.375

PM7_Electronigativity_ev 5.375

PM7_Back_Donation_Energy_ev -1.165

PM7_Electrophilicity_ev 3.099852467811159

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

SMILES C1C(C(C(C(O1)OP(=O)(O)O)O)O)O

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

InChI 1/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/f/h9-10H

InChI_3D 1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,10,6,11,12,7,13,14/E:(9,10,11)/F:1,2,3,4,5,8,9,10,11,12,6,7,13,14/E:(9,10)/rA:25cCCCCCOOOOOOOOPHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1s5;s2;s3;s4;;;s5;d6s11s12s13;s1;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.9046,4.3177,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.4973,3.0337,0;.6206,3.7251,0;1.2132,2.441,0;1.5589,3.3794,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.8816,3.3536,0;.2363,3.4052,0;

Duplicates ChEBI15807;ChEBI15902;ChEBI28226;ChEBI35423_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15807.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15807.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15807.sdf

Formula	C₅H₁₁O₈P
MW	230.11
InChIKey	ILXHFXFPPZGENN-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
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	-2.74
logP	-2.4653
PSA	146.49
MR	40.6775
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-411.23757
PM7_Total_Energy_ev	-3303.54907
PM7_Electronic_Energy_ev	-17793.86334
PM7_Dipole_Debye	2.37013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.035
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	204.23
PM7_COSMO_Volue_cubic_ang	220.65
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	10.035
PM7_Energy_Gap_ev	9.32
PM7_Global_Hardness_ev	4.66
PM7_Global_Softness_ev	0.2145922746781116
PM7_Chemical_Potential_ev	-5.375
PM7_Electronigativity_ev	5.375
PM7_Back_Donation_Energy_ev	-1.165
PM7_Electrophilicity_ev	3.099852467811159
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl] dihydrogen phosphate
SMILES	C1C(C(C(C(O1)OP(=O)(O)O)O)O)O
Canonical_SMILES	O[C@H]1CO[C@@H]([C@@H]([C@H]1O)O)OP(=O)(O)O
InChI	1/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/f/h9-10H
InChI_3D	1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,10,6,11,12,7,13,14/E:(9,10,11)/F:1,2,3,4,5,8,9,10,11,12,6,7,13,14/E:(9,10)/rA:25cCCCCCOOOOOOOOPHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1s5;s2;s3;s4;;;s5;d6s11s12s13;s1;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.9046,4.3177,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.4973,3.0337,0;.6206,3.7251,0;1.2132,2.441,0;1.5589,3.3794,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.8816,3.3536,0;.2363,3.4052,0;
Duplicates	ChEBI15807;ChEBI15902;ChEBI28226;ChEBI35423_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15807.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15807.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15807.sdf