CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18069 (6805)

Formula C₈H₁₅O₁₁P

MW 318.17

InChIKey RTNBXJBOAIDPME-DNYHJGITNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.29

logP -3.4169

PSA 211.86

MR 59.2611

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -542.0109

PM7_Total_Energy_ev -4612.17772

PM7_Electronic_Energy_ev -28187.41015

PM7_Dipole_Debye 1.37192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.345

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 292

PM7_COSMO_Volue_cubic_ang 319.75

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 10.345

PM7_Energy_Gap_ev 9.096

PM7_Global_Hardness_ev 4.548

PM7_Global_Softness_ev 0.2198768689533861

PM7_Chemical_Potential_ev -5.797

PM7_Electronigativity_ev 5.797

PM7_Back_Donation_Energy_ev -1.137

PM7_Electrophilicity_ev 3.6945040677220757

OPENEYE_Name (4~{R},5~{R},6~{R},7~{R})-4,5,6,7-tetrahydroxy-2-oxo-8-phosphonooxy-octanoic acid

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

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

InChI 1/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/f/h14,16-17H

InChI_3D 1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1

AuxInfo 1/1/N:3,4,5,1,6,7,8,2,13,9,14,15,16,10,12,11,17,18,19,20/E:(14,15)(16,17,18)/F:3,4,5,1,6,7,8,2,13,9,14,15,16,12,10,17,18,11,19,20/E:(16,17)/rA:35cCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHH/rB:s1;s1;;s3;s4;s5;s6s7;d1;d2;;s2;s5;s6;s7;s8;;;s4;d11s17s18s19;s3;s3;s4;s4;s5;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;/rC:;-.5,-.866,0;-.5,.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-1.5,-.866,0;-4.5,7.7942,0;0,-1.7321,0;-1.866,1.2321,0;-1.634,4.8301,0;-.634,3.0981,0;-2.866,2.9641,0;-3.134,7.4282,0;-4.866,6.4282,0;-3.5,6.0622,0;-4,6.9282,0;-.933,.616,0;-.067,1.116,0;-3.433,4.9462,0;-2.567,5.4462,0;-.567,1.9821,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.567,3.7141,0;-.25,-2.1651,0;-1.866,.7321,0;-1.634,5.3301,0;-.201,2.8481,0;-3.299,3.2141,0;-3.134,7.9282,0;-4.866,5.9282,0;

Duplicates ChEBI18069

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18069.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18069.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18069.sdf

Formula	C₈H₁₅O₁₁P
MW	318.17
InChIKey	RTNBXJBOAIDPME-DNYHJGITNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.29
logP	-3.4169
PSA	211.86
MR	59.2611
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-542.0109
PM7_Total_Energy_ev	-4612.17772
PM7_Electronic_Energy_ev	-28187.41015
PM7_Dipole_Debye	1.37192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.345
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	292
PM7_COSMO_Volue_cubic_ang	319.75
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	10.345
PM7_Energy_Gap_ev	9.096
PM7_Global_Hardness_ev	4.548
PM7_Global_Softness_ev	0.2198768689533861
PM7_Chemical_Potential_ev	-5.797
PM7_Electronigativity_ev	5.797
PM7_Back_Donation_Energy_ev	-1.137
PM7_Electrophilicity_ev	3.6945040677220757
OPENEYE_Name	(4~{R},5~{R},6~{R},7~{R})-4,5,6,7-tetrahydroxy-2-oxo-8-phosphonooxy-octanoic acid
SMILES	C(=O)(C(=O)O)CC(C(C(C(COP(=O)(O)O)O)O)O)O
Canonical_SMILES	O[C@@H]([C@H]([C@@H]([C@@H](CC(=O)C(=O)O)O)O)O)COP(=O)(O)O
InChI	1/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/f/h14,16-17H
InChI_3D	1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
AuxInfo	1/1/N:3,4,5,1,6,7,8,2,13,9,14,15,16,10,12,11,17,18,19,20/E:(14,15)(16,17,18)/F:3,4,5,1,6,7,8,2,13,9,14,15,16,12,10,17,18,11,19,20/E:(16,17)/rA:35cCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHH/rB:s1;s1;;s3;s4;s5;s6s7;d1;d2;;s2;s5;s6;s7;s8;;;s4;d11s17s18s19;s3;s3;s4;s4;s5;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;/rC:;-.5,-.866,0;-.5,.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-1.5,-.866,0;-4.5,7.7942,0;0,-1.7321,0;-1.866,1.2321,0;-1.634,4.8301,0;-.634,3.0981,0;-2.866,2.9641,0;-3.134,7.4282,0;-4.866,6.4282,0;-3.5,6.0622,0;-4,6.9282,0;-.933,.616,0;-.067,1.116,0;-3.433,4.9462,0;-2.567,5.4462,0;-.567,1.9821,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.567,3.7141,0;-.25,-2.1651,0;-1.866,.7321,0;-1.634,5.3301,0;-.201,2.8481,0;-3.299,3.2141,0;-3.134,7.9282,0;-4.866,5.9282,0;
Duplicates	ChEBI18069
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18069.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18069.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18069.sdf