CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28767_s0 (8393)

Formula C₅H₁₂O₁₀P₂

MW 294.09

InChIKey GBXLSZYXQQKEER-WMXLOSIUNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.4

logP -1.3191

PSA 182.6

MR 50.426

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -571.49408

PM7_Total_Energy_ev -4086.69174

PM7_Electronic_Energy_ev -22908.33002

PM7_Dipole_Debye 4.05946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.163

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 252.91

PM7_COSMO_Volue_cubic_ang 275.58

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 10.163

PM7_Energy_Gap_ev 9.433

PM7_Global_Hardness_ev 4.7165

PM7_Global_Softness_ev 0.212021626205873

PM7_Chemical_Potential_ev -5.4465

PM7_Electronigativity_ev 5.4465

PM7_Back_Donation_Energy_ev -1.179125

PM7_Electrophilicity_ev 3.144743162302555

OPENEYE_Name [(2~{R},4~{S},5~{R})-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl] dihydrogen 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)/f/h7-8,10-11H

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:1,5,2,3,4,9,7,12,13,6,10,11,15,8,14,17,16/E:(7,8,9)(10,11,12)/F:1,5,2,3,4,9,12,13,7,10,11,6,15,8,14,17,16/E:(7,8)(10,11)/rA:29cCCCCCOOOOOOOOOOPPHHHHHHHHHHHH/rB:s1;s2;s1;s3;;;s3s4;s2;;;;;s4;s5;d6s10s11s14;d7s12s13s15;s1;s1;s2;s3;s4;s5;s5;s9;s10;s11;s12;s13;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.1899,2.4664,0;-3.7332,-.5714,0;3.6927,5.0629,0;.5008,1.5426,0;2.7127,-.3666,0;-3.2256,.7486,0;-2.4132,-1.079,0;4.0572,3.6965,0;2.3263,4.6983,0;-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;-3.7228,.8011,0;-1.916,-1.1316,0;4.4905,3.946,0;1.893,4.4488,0;

Duplicates ChEBI28767_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28767_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28767_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28767_s0.sdf

Formula	C₅H₁₂O₁₀P₂
MW	294.09
InChIKey	GBXLSZYXQQKEER-WMXLOSIUNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.4
logP	-1.3191
PSA	182.6
MR	50.426
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-571.49408
PM7_Total_Energy_ev	-4086.69174
PM7_Electronic_Energy_ev	-22908.33002
PM7_Dipole_Debye	4.05946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.163
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	252.91
PM7_COSMO_Volue_cubic_ang	275.58
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	10.163
PM7_Energy_Gap_ev	9.433
PM7_Global_Hardness_ev	4.7165
PM7_Global_Softness_ev	0.212021626205873
PM7_Chemical_Potential_ev	-5.4465
PM7_Electronigativity_ev	5.4465
PM7_Back_Donation_Energy_ev	-1.179125
PM7_Electrophilicity_ev	3.144743162302555
OPENEYE_Name	[(2~{R},4~{S},5~{R})-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl] dihydrogen 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)/f/h7-8,10-11H
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:1,5,2,3,4,9,7,12,13,6,10,11,15,8,14,17,16/E:(7,8,9)(10,11,12)/F:1,5,2,3,4,9,12,13,7,10,11,6,15,8,14,17,16/E:(7,8)(10,11)/rA:29cCCCCCOOOOOOOOOOPPHHHHHHHHHHHH/rB:s1;s2;s1;s3;;;s3s4;s2;;;;;s4;s5;d6s10s11s14;d7s12s13s15;s1;s1;s2;s3;s4;s5;s5;s9;s10;s11;s12;s13;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.1899,2.4664,0;-3.7332,-.5714,0;3.6927,5.0629,0;.5008,1.5426,0;2.7127,-.3666,0;-3.2256,.7486,0;-2.4132,-1.079,0;4.0572,3.6965,0;2.3263,4.6983,0;-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;-3.7228,.8011,0;-1.916,-1.1316,0;4.4905,3.946,0;1.893,4.4488,0;
Duplicates	ChEBI28767_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28767_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28767_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28767_s0.sdf