CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15664_s0 (5068)

Formula C₅H₁₂O₈P₂

MW 262.09

InChIKey MDSIZRKJVDMQOQ-AXOSNDEHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 0.1513

PSA 153.14

MR 49.8192

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -452.99332

PM7_Total_Energy_ev -3494.6579

PM7_Electronic_Energy_ev -17576.65509

PM7_Dipole_Debye 2.78822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.612

PM7_LUMO_Energy_ev -1.592

PM7_COSMO_Area_square_ang 251.49

PM7_COSMO_Volue_cubic_ang 261.01

PM7_Electron_Affinity_ev 1.592

PM7_Ionization_Energy_ev 9.612

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -5.602

PM7_Electronigativity_ev 5.602

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 3.9130179551122195

OPENEYE_Name [(~{E})-4-hydroxy-3-methyl-but-2-enyl] phosphono hydrogen phosphate

SMILES C(=C(C)CO)COP(=O)(O)OP(=O)(O)O

Canonical_SMILES OC/C(=C/CO[P@](=O)(OP(=O)(O)O)O)/C

InChI 1/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/f/h7-8,10H

InChI_3D 1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+

AuxInfo 1/1/N:3,1,4,5,2,8,6,9,10,7,11,12,13,14,15/E:(7,8,9)(10,11)/F:3,1,4,5,2,8,9,10,6,11,7,12,13,14,15/E:(7,8)/rA:27cCCCCCOOOOOOOOPPHHHHHHHHHHHH/rB:w1;s2;s1;s2;;;s5;;;;s4;;d6s9s10s13;d7s11s12s13;s1;s3;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;-.5,-.866,0;-1.5,-.866,0;-.5,.866,0;0,-1.7321,0;1.0981,4.0981,0;-2.366,2.0981,0;.5,-2.5981,0;.7321,2.7321,0;-.2679,4.4641,0;-2,3.4641,0;-1,1.7321,0;-.634,3.0981,0;.2321,3.5981,0;-1.5,2.5981,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-3.0311,0;1.2321,2.732,0;-.7679,4.4641,0;-2.5,3.4641,0;

Duplicates ChEBI15664_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15664_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15664_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15664_s0.sdf

Formula	C₅H₁₂O₈P₂
MW	262.09
InChIKey	MDSIZRKJVDMQOQ-AXOSNDEHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	0.1513
PSA	153.14
MR	49.8192
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-452.99332
PM7_Total_Energy_ev	-3494.6579
PM7_Electronic_Energy_ev	-17576.65509
PM7_Dipole_Debye	2.78822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.612
PM7_LUMO_Energy_ev	-1.592
PM7_COSMO_Area_square_ang	251.49
PM7_COSMO_Volue_cubic_ang	261.01
PM7_Electron_Affinity_ev	1.592
PM7_Ionization_Energy_ev	9.612
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-5.602
PM7_Electronigativity_ev	5.602
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	3.9130179551122195
OPENEYE_Name	[(~{E})-4-hydroxy-3-methyl-but-2-enyl] phosphono hydrogen phosphate
SMILES	C(=C(C)CO)COP(=O)(O)OP(=O)(O)O
Canonical_SMILES	OC/C(=C/CO[P@](=O)(OP(=O)(O)O)O)/C
InChI	1/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/f/h7-8,10H
InChI_3D	1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+
AuxInfo	1/1/N:3,1,4,5,2,8,6,9,10,7,11,12,13,14,15/E:(7,8,9)(10,11)/F:3,1,4,5,2,8,9,10,6,11,7,12,13,14,15/E:(7,8)/rA:27cCCCCCOOOOOOOOPPHHHHHHHHHHHH/rB:w1;s2;s1;s2;;;s5;;;;s4;;d6s9s10s13;d7s11s12s13;s1;s3;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;-.5,-.866,0;-1.5,-.866,0;-.5,.866,0;0,-1.7321,0;1.0981,4.0981,0;-2.366,2.0981,0;.5,-2.5981,0;.7321,2.7321,0;-.2679,4.4641,0;-2,3.4641,0;-1,1.7321,0;-.634,3.0981,0;.2321,3.5981,0;-1.5,2.5981,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-3.0311,0;1.2321,2.732,0;-.7679,4.4641,0;-2.5,3.4641,0;
Duplicates	ChEBI15664_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15664_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15664_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15664_s0.sdf