CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41351 (13019)

Formula C₆H₁₄O₁₃P₂

MW 356.12

InChIKey ITHCSGCUQDMYAI-INVLVWPQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.87

logP -3.2575

PSA 251.13

MR 60.3954

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -700.33269

PM7_Total_Energy_ev -5122.22632

PM7_Electronic_Energy_ev -32173.21373

PM7_Dipole_Debye 6.96669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.005

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 294.93

PM7_COSMO_Volue_cubic_ang 330.38

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 10.005

PM7_Energy_Gap_ev 9.114

PM7_Global_Hardness_ev 4.557

PM7_Global_Softness_ev 0.21944261575597981

PM7_Chemical_Potential_ev -5.448

PM7_Electronigativity_ev 5.448

PM7_Back_Donation_Energy_ev -1.13925

PM7_Electrophilicity_ev 3.2566056616194867

OPENEYE_Name (2~{R},3~{R},4~{R})-2,3,4-trihydroxy-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid

SMILES C(=O)(C(COP(=O)(O)O)(C(C(COP(=O)(O)O)O)O)O)O

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

InChI 1/C6H14O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3-4,7-8,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/f/h9,12-13,15-16H

InChI_3D 1S/C6H14O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3-4,7-8,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/t3-,4-,6-/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,6,11,12,7,10,13,8,14,15,9,16,17,18,19,20,21/E:(9,10)(12,13,14)(15,16,17)/F:2,3,4,5,1,6,11,12,10,7,13,14,15,8,16,17,9,18,19,20,21/E:(12,13)(15,16)/rA:35cCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:;;s2;s4;s1s3s5;d1;;;s1;s4;s5;s6;;;;;s2;s3;d8s14s15s18;d9s16s17s19;s2;s2;s3;s3;s4;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;2.0981,-2.366,0;-1.366,-.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;1,0,0;4.6962,-3.866,0;-3.9641,1.134,0;-.5,.866,0;1.7321,-1,0;-.134,-2.2321,0;-1,-1.7321,0;4.3301,-2.5,0;3.3301,-4.2321,0;-3.5981,-.2321,0;-2.5981,1.5,0;2.9641,-2.866,0;-2.2321,.134,0;3.8301,-3.366,0;-3.0981,.634,0;1.8481,-2.799,0;2.3481,-1.933,0;-1.116,.067,0;-1.616,-.799,0;.9821,-2.299,0;.616,-.933,0;-.25,1.299,0;2.2321,-1,0;.116,-2.6651,0;-1.5,-1.7321,0;4.8301,-2.5,0;2.8301,-4.2321,0;-4.0981,-.2321,0;-2.0981,1.5,0;

Duplicates ChEBI41351

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41351.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41351.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41351.sdf

Formula	C₆H₁₄O₁₃P₂
MW	356.12
InChIKey	ITHCSGCUQDMYAI-INVLVWPQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.87
logP	-3.2575
PSA	251.13
MR	60.3954
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-700.33269
PM7_Total_Energy_ev	-5122.22632
PM7_Electronic_Energy_ev	-32173.21373
PM7_Dipole_Debye	6.96669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.005
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	294.93
PM7_COSMO_Volue_cubic_ang	330.38
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	10.005
PM7_Energy_Gap_ev	9.114
PM7_Global_Hardness_ev	4.557
PM7_Global_Softness_ev	0.21944261575597981
PM7_Chemical_Potential_ev	-5.448
PM7_Electronigativity_ev	5.448
PM7_Back_Donation_Energy_ev	-1.13925
PM7_Electrophilicity_ev	3.2566056616194867
OPENEYE_Name	(2~{R},3~{R},4~{R})-2,3,4-trihydroxy-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid
SMILES	C(=O)(C(COP(=O)(O)O)(C(C(COP(=O)(O)O)O)O)O)O
Canonical_SMILES	O[C@@H]([C@H]([C@@](C(=O)O)(COP(=O)(O)O)O)O)COP(=O)(O)O
InChI	1/C6H14O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3-4,7-8,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/f/h9,12-13,15-16H
InChI_3D	1S/C6H14O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3-4,7-8,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/t3-,4-,6-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,6,11,12,7,10,13,8,14,15,9,16,17,18,19,20,21/E:(9,10)(12,13,14)(15,16,17)/F:2,3,4,5,1,6,11,12,10,7,13,14,15,8,16,17,9,18,19,20,21/E:(12,13)(15,16)/rA:35cCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:;;s2;s4;s1s3s5;d1;;;s1;s4;s5;s6;;;;;s2;s3;d8s14s15s18;d9s16s17s19;s2;s2;s3;s3;s4;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;2.0981,-2.366,0;-1.366,-.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;1,0,0;4.6962,-3.866,0;-3.9641,1.134,0;-.5,.866,0;1.7321,-1,0;-.134,-2.2321,0;-1,-1.7321,0;4.3301,-2.5,0;3.3301,-4.2321,0;-3.5981,-.2321,0;-2.5981,1.5,0;2.9641,-2.866,0;-2.2321,.134,0;3.8301,-3.366,0;-3.0981,.634,0;1.8481,-2.799,0;2.3481,-1.933,0;-1.116,.067,0;-1.616,-.799,0;.9821,-2.299,0;.616,-.933,0;-.25,1.299,0;2.2321,-1,0;.116,-2.6651,0;-1.5,-1.7321,0;4.8301,-2.5,0;2.8301,-4.2321,0;-4.0981,-.2321,0;-2.0981,1.5,0;
Duplicates	ChEBI41351
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41351.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41351.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41351.sdf