CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18426 (7028)

Formula C₆H₁₁O₈P

MW 242.12

InChIKey SXHMVNXROAUURW-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 6

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 -3.26

logP -2.672

PSA 146.49

MR 43.3705

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.75711

PM7_Total_Energy_ev -3426.51318

PM7_Electronic_Energy_ev -19133.40085

PM7_Dipole_Debye 2.67203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.461

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 212.38

PM7_COSMO_Volue_cubic_ang 231.82

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 10.461

PM7_Energy_Gap_ev 9.897

PM7_Global_Hardness_ev 4.9485

PM7_Global_Softness_ev 0.2020814388198444

PM7_Chemical_Potential_ev -5.5125

PM7_Electronigativity_ev 5.5125

PM7_Back_Donation_Energy_ev -1.237125

PM7_Electrophilicity_ev 3.0703906486814185

OPENEYE_Name (3~{a}~{R},4~{R},5~{S},6~{S},7~{R},7~{a}~{S})-2-hydroxy-2-oxo-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol

SMILES C12C(C(C(C(C1O)O)O)O)OP(=O)(O2)O

Canonical_SMILES O[C@H]1[C@@H]2O[P@](=O)(O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)O)O

InChI 1/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/f/h11H

InChI_3D 1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/t1-,2-,3+,4+,5-,6+/m0/s1

AuxInfo 1/1/N:5,6,3,4,1,2,12,13,10,11,7,14,8,9,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:5,6,3,4,1,2,12,13,10,11,14,7,8,9,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/rA:26cCCCCCCOOOOOOOOPHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s1;s2;s3;s4;s5;s6;;d7s8s9s14;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;/rC:1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;4.0289,.1656,0;2.6938,.311,0;2.6938,-1.3184,0;-.2595,1.8463,0;1.9906,-2.8462,0;-1.7228,-.3072,0;-.5955,-2.6514,0;4.029,-1.1727,0;3.2858,-.5036,0;1.3023,-.2487,0;1.7873,-1.5045,0;1.1901,.8903,0;.5468,-1.8869,0;-.1728,.4692,0;-.4925,-.9194,0;-.0894,2.3165,0;1.8188,-3.3157,0;-2.045,.0752,0;-1.0877,-2.7391,0;4.5045,-1.0182,0;

Duplicates ChEBI18426

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18426.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18426.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18426.sdf

Formula	C₆H₁₁O₈P
MW	242.12
InChIKey	SXHMVNXROAUURW-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	6
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	-3.26
logP	-2.672
PSA	146.49
MR	43.3705
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.75711
PM7_Total_Energy_ev	-3426.51318
PM7_Electronic_Energy_ev	-19133.40085
PM7_Dipole_Debye	2.67203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.461
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	212.38
PM7_COSMO_Volue_cubic_ang	231.82
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	10.461
PM7_Energy_Gap_ev	9.897
PM7_Global_Hardness_ev	4.9485
PM7_Global_Softness_ev	0.2020814388198444
PM7_Chemical_Potential_ev	-5.5125
PM7_Electronigativity_ev	5.5125
PM7_Back_Donation_Energy_ev	-1.237125
PM7_Electrophilicity_ev	3.0703906486814185
OPENEYE_Name	(3~{a}~{R},4~{R},5~{S},6~{S},7~{R},7~{a}~{S})-2-hydroxy-2-oxo-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol
SMILES	C12C(C(C(C(C1O)O)O)O)OP(=O)(O2)O
Canonical_SMILES	O[C@H]1[C@@H]2O[P@](=O)(O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)O)O
InChI	1/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/f/h11H
InChI_3D	1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/t1-,2-,3+,4+,5-,6+/m0/s1
AuxInfo	1/1/N:5,6,3,4,1,2,12,13,10,11,7,14,8,9,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:5,6,3,4,1,2,12,13,10,11,14,7,8,9,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/rA:26cCCCCCCOOOOOOOOPHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s1;s2;s3;s4;s5;s6;;d7s8s9s14;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;/rC:1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;4.0289,.1656,0;2.6938,.311,0;2.6938,-1.3184,0;-.2595,1.8463,0;1.9906,-2.8462,0;-1.7228,-.3072,0;-.5955,-2.6514,0;4.029,-1.1727,0;3.2858,-.5036,0;1.3023,-.2487,0;1.7873,-1.5045,0;1.1901,.8903,0;.5468,-1.8869,0;-.1728,.4692,0;-.4925,-.9194,0;-.0894,2.3165,0;1.8188,-3.3157,0;-2.045,.0752,0;-1.0877,-2.7391,0;4.5045,-1.0182,0;
Duplicates	ChEBI18426
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18426.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18426.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18426.sdf