CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31464_s0 (9448)

Formula C₅H₁₃O₁₃P₃

MW 374.07

InChIKey VGYGUKCLUFVVQO-ZSDSSNPUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.46

logP -1.2021

PSA 238.94

MR 61.3363

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -724.05595

PM7_Total_Energy_ev -5162.81927

PM7_Electronic_Energy_ev -32802.7442

PM7_Dipole_Debye 3.67319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.369

PM7_LUMO_Energy_ev -2.39

PM7_COSMO_Area_square_ang 279.44

PM7_COSMO_Volue_cubic_ang 335.44

PM7_Electron_Affinity_ev 2.39

PM7_Ionization_Energy_ev 9.369

PM7_Energy_Gap_ev 6.979

PM7_Global_Hardness_ev 3.4895

PM7_Global_Softness_ev 0.2865740077374982

PM7_Chemical_Potential_ev -5.8795

PM7_Electronigativity_ev 5.8795

PM7_Back_Donation_Energy_ev -0.872375

PM7_Electrophilicity_ev 4.9532196947986815

OPENEYE_Name [[(2~{R},3~{S},5~{R})-3,5-dihydroxytetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

SMILES C1C(C(OC1O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

Canonical_SMILES O[C@H]1C[C@@H]([C@H](O1)CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O

InChI 1/C5H13O13P3/c6-3-1-5(7)16-4(3)2-15-20(11,12)18-21(13,14)17-19(8,9)10/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10)/f/h8-9,11,13H

InChI_3D 1S/C5H13O13P3/c6-3-1-5(7)16-4(3)2-15-20(11,12)18-21(13,14)17-19(8,9)10/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10)/t3-,4+,5+/m0/s1

AuxInfo 1/1/N:1,5,2,3,4,10,11,6,12,13,7,14,8,15,16,9,17,18,19,20,21/E:(8,9,10)(11,12)(13,14)/F:1,5,2,3,4,10,11,12,13,6,14,7,15,8,16,9,17,18,19,20,21/E:(8,9)/rA:34cCCCCCOOOOOOOOOOOOOPPPHHHHHHHHHHHHH/rB:s1;s2;s1;s3;;;;s3s4;s2;s4;;;;;s5;;;d6s12s13s17;d7s14s16s18;d8s15s17s18;s1;s1;s2;s3;s4;s5;s5;s10;s11;s12;s13;s14;s15;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.1899,2.4664,0;6.4255,5.792,0;2.3263,4.6983,0;5.7882,2.6946,0;.5008,1.5426,0;2.7127,-.3666,0;-1.9056,.241,0;6.7901,4.4256,0;5.0591,5.4275,0;3.6927,5.0629,0;4.4218,2.3301,0;2.6908,3.3319,0;5.4237,4.061,0;4.0572,3.6965,0;5.9246,4.9265,0;3.1918,4.1974,0;4.9227,3.1956,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;-.5571,1.3845,0;1.7572,2.7169,0;2.6227,2.216,0;2.8664,-.8424,0;-2.31,.5351,0;7.2234,4.6752,0;5.0596,5.9275,0;3.4431,5.4962,0;4.6714,1.8968,0;

Duplicates ChEBI31464_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31464_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31464_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31464_s0.sdf

Formula	C₅H₁₃O₁₃P₃
MW	374.07
InChIKey	VGYGUKCLUFVVQO-ZSDSSNPUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.46
logP	-1.2021
PSA	238.94
MR	61.3363
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-724.05595
PM7_Total_Energy_ev	-5162.81927
PM7_Electronic_Energy_ev	-32802.7442
PM7_Dipole_Debye	3.67319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.369
PM7_LUMO_Energy_ev	-2.39
PM7_COSMO_Area_square_ang	279.44
PM7_COSMO_Volue_cubic_ang	335.44
PM7_Electron_Affinity_ev	2.39
PM7_Ionization_Energy_ev	9.369
PM7_Energy_Gap_ev	6.979
PM7_Global_Hardness_ev	3.4895
PM7_Global_Softness_ev	0.2865740077374982
PM7_Chemical_Potential_ev	-5.8795
PM7_Electronigativity_ev	5.8795
PM7_Back_Donation_Energy_ev	-0.872375
PM7_Electrophilicity_ev	4.9532196947986815
OPENEYE_Name	[[(2~{R},3~{S},5~{R})-3,5-dihydroxytetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
SMILES	C1C(C(OC1O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Canonical_SMILES	O[C@H]1C[C@@H]([C@H](O1)CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O
InChI	1/C5H13O13P3/c6-3-1-5(7)16-4(3)2-15-20(11,12)18-21(13,14)17-19(8,9)10/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10)/f/h8-9,11,13H
InChI_3D	1S/C5H13O13P3/c6-3-1-5(7)16-4(3)2-15-20(11,12)18-21(13,14)17-19(8,9)10/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10)/t3-,4+,5+/m0/s1
AuxInfo	1/1/N:1,5,2,3,4,10,11,6,12,13,7,14,8,15,16,9,17,18,19,20,21/E:(8,9,10)(11,12)(13,14)/F:1,5,2,3,4,10,11,12,13,6,14,7,15,8,16,9,17,18,19,20,21/E:(8,9)/rA:34cCCCCCOOOOOOOOOOOOOPPPHHHHHHHHHHHHH/rB:s1;s2;s1;s3;;;;s3s4;s2;s4;;;;;s5;;;d6s12s13s17;d7s14s16s18;d8s15s17s18;s1;s1;s2;s3;s4;s5;s5;s10;s11;s12;s13;s14;s15;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.1899,2.4664,0;6.4255,5.792,0;2.3263,4.6983,0;5.7882,2.6946,0;.5008,1.5426,0;2.7127,-.3666,0;-1.9056,.241,0;6.7901,4.4256,0;5.0591,5.4275,0;3.6927,5.0629,0;4.4218,2.3301,0;2.6908,3.3319,0;5.4237,4.061,0;4.0572,3.6965,0;5.9246,4.9265,0;3.1918,4.1974,0;4.9227,3.1956,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;-.5571,1.3845,0;1.7572,2.7169,0;2.6227,2.216,0;2.8664,-.8424,0;-2.31,.5351,0;7.2234,4.6752,0;5.0596,5.9275,0;3.4431,5.4962,0;4.6714,1.8968,0;
Duplicates	ChEBI31464_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31464_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31464_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31464_s0.sdf