CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190126 (104217)

Formula C₅H₈O₁₀P₂

MW 290.06

InChIKey GBXLSZYXQQKEER-BHDWEYOTNA-J

Entry_Date 2023-11-01

Net_Charge -4

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.06

logP -1.3191

PSA 182.6

MR 50.426

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.90893

PM7_Total_Energy_ev -4023.19974

PM7_Electronic_Energy_ev -20774.67935

PM7_Dipole_Debye 6.1484

PM7_Point_Group C1

PM7_HOMO_Energy_ev 4.122

PM7_LUMO_Energy_ev 12.957

PM7_COSMO_Area_square_ang 251.81

PM7_COSMO_Volue_cubic_ang 266.97

PM7_Electron_Affinity_ev -12.957

PM7_Ionization_Energy_ev -4.122

PM7_Energy_Gap_ev 8.835

PM7_Global_Hardness_ev 4.4175

PM7_Global_Softness_ev 0.22637238256932654

PM7_Chemical_Potential_ev 8.5395

PM7_Electronigativity_ev -8.5395

PM7_Back_Donation_Energy_ev -1.104375

PM7_Electrophilicity_ev 8.253883446519525

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

SMILES C1C(C(OC1OP(=O)([O-])[O-])COP(=O)([O-])[O-])O

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

InChI 1/C5H12O10P2/c6-3-1-5(15-17(10,11)12)14-4(3)2-13-16(7,8)9/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)/p-4/fC5H8O10P2/q-4

InChI_3D 1S/C5H12O10P2/c6-3-1-5(15-17(10,11)12)14-4(3)2-13-16(7,8)9/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)/t3-,4+,5+/m0/s1

AuxInfo 1/1/N:1,5,2,3,4,13,8,9,11,6,7,10,15,12,14,17,16/E:(7,8,9)(10,11,12)/F:m/E:m/rA:25cCCCCCO-O-O-O-OOOOOOPPHHHHHHHH/rB:s1;s2;s1;s3;;;;;;;s3s4;s2;s4;s5;s6s7d10s14;s8s9d11s15;s1;s1;s2;s3;s4;s5;s5;s13;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.1899,2.4664,0;-3.7332,-.5714,0;-3.2256,.7486,0;3.6927,5.0629,0;4.0572,3.6965,0;-2.4132,-1.079,0;2.3263,4.6983,0;.5008,1.5426,0;2.7127,-.3666,0;-1.9056,.241,0;2.6908,3.3319,0;-2.8194,-.1652,0;3.1918,4.1974,0;.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;

Duplicates ChEBI190126

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190126.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190126.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190126.sdf

Formula	C₅H₈O₁₀P₂
MW	290.06
InChIKey	GBXLSZYXQQKEER-BHDWEYOTNA-J
Entry_Date	2023-11-01
Net_Charge	-4
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.06
logP	-1.3191
PSA	182.6
MR	50.426
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.90893
PM7_Total_Energy_ev	-4023.19974
PM7_Electronic_Energy_ev	-20774.67935
PM7_Dipole_Debye	6.1484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	4.122
PM7_LUMO_Energy_ev	12.957
PM7_COSMO_Area_square_ang	251.81
PM7_COSMO_Volue_cubic_ang	266.97
PM7_Electron_Affinity_ev	-12.957
PM7_Ionization_Energy_ev	-4.122
PM7_Energy_Gap_ev	8.835
PM7_Global_Hardness_ev	4.4175
PM7_Global_Softness_ev	0.22637238256932654
PM7_Chemical_Potential_ev	8.5395
PM7_Electronigativity_ev	-8.5395
PM7_Back_Donation_Energy_ev	-1.104375
PM7_Electrophilicity_ev	8.253883446519525
OPENEYE_Name	[(2~{R},4~{S},5~{R})-4-hydroxy-5-(phosphonatooxymethyl)tetrahydrofuran-2-yl] phosphate
SMILES	C1C(C(OC1OP(=O)([O-])[O-])COP(=O)([O-])[O-])O
Canonical_SMILES	O[C@H]1C[C@H](O[C@@H]1COP(=O)(O)O)OP(=O)(O)O
InChI	1/C5H12O10P2/c6-3-1-5(15-17(10,11)12)14-4(3)2-13-16(7,8)9/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)/p-4/fC5H8O10P2/q-4
InChI_3D	1S/C5H12O10P2/c6-3-1-5(15-17(10,11)12)14-4(3)2-13-16(7,8)9/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)/t3-,4+,5+/m0/s1
AuxInfo	1/1/N:1,5,2,3,4,13,8,9,11,6,7,10,15,12,14,17,16/E:(7,8,9)(10,11,12)/F:m/E:m/rA:25cCCCCCO-O-O-O-OOOOOOPPHHHHHHHH/rB:s1;s2;s1;s3;;;;;;;s3s4;s2;s4;s5;s6s7d10s14;s8s9d11s15;s1;s1;s2;s3;s4;s5;s5;s13;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.1899,2.4664,0;-3.7332,-.5714,0;-3.2256,.7486,0;3.6927,5.0629,0;4.0572,3.6965,0;-2.4132,-1.079,0;2.3263,4.6983,0;.5008,1.5426,0;2.7127,-.3666,0;-1.9056,.241,0;2.6908,3.3319,0;-2.8194,-.1652,0;3.1918,4.1974,0;.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;
Duplicates	ChEBI190126
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190126.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190126.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190126.sdf