CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32966 (10441)

Formula C₆H₁₀O₁₂P₂

MW 336.09

InChIKey RNBGYGVWRKECFJ-BQVLKAQZNA-J

Entry_Date 2023-11-01

Net_Charge -4

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -6.09

logP -2.9858

PSA 223.06

MR 57.5946

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -442.4856

PM7_Total_Energy_ev -4764.37895

PM7_Electronic_Energy_ev -27561.47999

PM7_Dipole_Debye 7.10042

PM7_Point_Group C1

PM7_HOMO_Energy_ev 3.648

PM7_LUMO_Energy_ev 12.489

PM7_COSMO_Area_square_ang 279.58

PM7_COSMO_Volue_cubic_ang 307.32

PM7_Electron_Affinity_ev -12.489

PM7_Ionization_Energy_ev -3.648

PM7_Energy_Gap_ev 8.841

PM7_Global_Hardness_ev 4.4205

PM7_Global_Softness_ev 0.22621875353466803

PM7_Chemical_Potential_ev 8.0685

PM7_Electronigativity_ev -8.0685

PM7_Back_Donation_Energy_ev -1.105125

PM7_Electrophilicity_ev 7.363498727519511

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

SMILES C1(C(C(OC1COP(=O)([O-])[O-])(COP(=O)([O-])[O-])O)O)O

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

InChI 1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/fC6H10O12P2/q-4

InChI_3D 1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1

AuxInfo 1/1/N:5,6,3,1,2,4,14,15,16,7,8,11,9,10,12,17,18,13,19,20/E:(10,11,12)(13,14,15)/F:m/E:m/rA:30cCCCCCCO-O-O-O-OOOOOOOOPPHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;;;;;s3s4;s1;s2;s4;s5;s6;s7s8d11s17;s9s10d12s18;s1;s2;s3;s5;s5;s6;s6;s14;s15;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;1.8142,1.8173,0;-2.6874,5.062,0;-1.3208,4.698,0;3.317,4.4138,0;3.6816,3.0474,0;-3.0514,3.6955,0;1.9506,4.0492,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;-1.6849,3.3314,0;2.3151,2.6828,0;-2.1861,4.1967,0;2.8161,3.5483,0;-.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;3.3158,.5304,0;

Duplicates ChEBI32966;ChEBI32968;ChEBI49299_s0;ChEBI58694_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32966.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32966.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32966.sdf

Formula	C₆H₁₀O₁₂P₂
MW	336.09
InChIKey	RNBGYGVWRKECFJ-BQVLKAQZNA-J
Entry_Date	2023-11-01
Net_Charge	-4
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-6.09
logP	-2.9858
PSA	223.06
MR	57.5946
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-442.4856
PM7_Total_Energy_ev	-4764.37895
PM7_Electronic_Energy_ev	-27561.47999
PM7_Dipole_Debye	7.10042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	3.648
PM7_LUMO_Energy_ev	12.489
PM7_COSMO_Area_square_ang	279.58
PM7_COSMO_Volue_cubic_ang	307.32
PM7_Electron_Affinity_ev	-12.489
PM7_Ionization_Energy_ev	-3.648
PM7_Energy_Gap_ev	8.841
PM7_Global_Hardness_ev	4.4205
PM7_Global_Softness_ev	0.22621875353466803
PM7_Chemical_Potential_ev	8.0685
PM7_Electronigativity_ev	-8.0685
PM7_Back_Donation_Energy_ev	-1.105125
PM7_Electrophilicity_ev	7.363498727519511
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R})-2,3,4-trihydroxy-5-(phosphonatooxymethyl)tetrahydrofuran-2-yl]methyl phosphate
SMILES	C1(C(C(OC1COP(=O)([O-])[O-])(COP(=O)([O-])[O-])O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@]([C@H]1O)(O)COP(=O)(O)O
InChI	1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/fC6H10O12P2/q-4
InChI_3D	1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
AuxInfo	1/1/N:5,6,3,1,2,4,14,15,16,7,8,11,9,10,12,17,18,13,19,20/E:(10,11,12)(13,14,15)/F:m/E:m/rA:30cCCCCCCO-O-O-O-OOOOOOOOPPHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;;;;;s3s4;s1;s2;s4;s5;s6;s7s8d11s17;s9s10d12s18;s1;s2;s3;s5;s5;s6;s6;s14;s15;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;1.8142,1.8173,0;-2.6874,5.062,0;-1.3208,4.698,0;3.317,4.4138,0;3.6816,3.0474,0;-3.0514,3.6955,0;1.9506,4.0492,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;-1.6849,3.3314,0;2.3151,2.6828,0;-2.1861,4.1967,0;2.8161,3.5483,0;-.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;3.3158,.5304,0;
Duplicates	ChEBI32966;ChEBI32968;ChEBI49299_s0;ChEBI58694_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32966.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32966.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32966.sdf