CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18150 (6861)

Formula C₇H₁₃O₁₀P

MW 288.15

InChIKey PJWIPEXIFFQAQZ-FROQBHARNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.99

logP -2.7778

PSA 191.63

MR 53.2923

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -502.40386

PM7_Total_Energy_ev -4167.32936

PM7_Electronic_Energy_ev -24928.13886

PM7_Dipole_Debye 3.04

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.26

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 256.93

PM7_COSMO_Volue_cubic_ang 290

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 10.26

PM7_Energy_Gap_ev 9.38

PM7_Global_Hardness_ev 4.69

PM7_Global_Softness_ev 0.21321961620469082

PM7_Chemical_Potential_ev -5.57

PM7_Electronigativity_ev 5.57

PM7_Back_Donation_Energy_ev -1.1725

PM7_Electrophilicity_ev 3.3075586353944564

OPENEYE_Name (4~{R},5~{S},6~{R})-4,5,6-trihydroxy-2-oxo-7-phosphonooxy-heptanoic acid

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

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

InChI 1/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/f/h12,14-15H

InChI_3D 1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1

AuxInfo 1/1/N:3,4,5,1,6,7,2,12,8,13,14,9,11,10,15,16,17,18/E:(12,13)(14,15,16)/F:3,4,5,1,6,7,2,12,8,13,14,11,9,15,16,10,17,18/E:(14,15)/rA:31cCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHH/rB:s1;s1;;s3;s4;s5s6;d1;d2;;s2;s5;s6;s7;;;s4;d10s15s16s17;s3;s3;s4;s4;s5;s6;s7;s11;s12;s13;s14;s15;s16;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;1,0,0;-1.5,-.866,0;-4,6.9282,0;0,-1.7321,0;-1.866,1.2321,0;-2.866,2.9641,0;-.634,3.0981,0;-4.366,5.5622,0;-2.634,6.5622,0;-3,5.1962,0;-3.5,6.0622,0;-.933,.616,0;-.067,1.116,0;-2.067,4.5801,0;-2.933,4.0801,0;-.567,1.9821,0;-1.567,3.7141,0;-1.933,2.3481,0;-.25,-2.1651,0;-1.866,.7321,0;-3.299,3.2141,0;-.201,2.8481,0;-4.799,5.8122,0;-2.201,6.3122,0;

Duplicates ChEBI18150

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18150.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18150.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18150.sdf

Formula	C₇H₁₃O₁₀P
MW	288.15
InChIKey	PJWIPEXIFFQAQZ-FROQBHARNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.99
logP	-2.7778
PSA	191.63
MR	53.2923
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-502.40386
PM7_Total_Energy_ev	-4167.32936
PM7_Electronic_Energy_ev	-24928.13886
PM7_Dipole_Debye	3.04
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.26
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	256.93
PM7_COSMO_Volue_cubic_ang	290
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	10.26
PM7_Energy_Gap_ev	9.38
PM7_Global_Hardness_ev	4.69
PM7_Global_Softness_ev	0.21321961620469082
PM7_Chemical_Potential_ev	-5.57
PM7_Electronigativity_ev	5.57
PM7_Back_Donation_Energy_ev	-1.1725
PM7_Electrophilicity_ev	3.3075586353944564
OPENEYE_Name	(4~{R},5~{S},6~{R})-4,5,6-trihydroxy-2-oxo-7-phosphonooxy-heptanoic acid
SMILES	C(=O)(C(=O)O)CC(C(C(COP(=O)(O)O)O)O)O
Canonical_SMILES	O[C@@H]([C@H]([C@@H](CC(=O)C(=O)O)O)O)COP(=O)(O)O
InChI	1/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/f/h12,14-15H
InChI_3D	1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1
AuxInfo	1/1/N:3,4,5,1,6,7,2,12,8,13,14,9,11,10,15,16,17,18/E:(12,13)(14,15,16)/F:3,4,5,1,6,7,2,12,8,13,14,11,9,15,16,10,17,18/E:(14,15)/rA:31cCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHH/rB:s1;s1;;s3;s4;s5s6;d1;d2;;s2;s5;s6;s7;;;s4;d10s15s16s17;s3;s3;s4;s4;s5;s6;s7;s11;s12;s13;s14;s15;s16;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;1,0,0;-1.5,-.866,0;-4,6.9282,0;0,-1.7321,0;-1.866,1.2321,0;-2.866,2.9641,0;-.634,3.0981,0;-4.366,5.5622,0;-2.634,6.5622,0;-3,5.1962,0;-3.5,6.0622,0;-.933,.616,0;-.067,1.116,0;-2.067,4.5801,0;-2.933,4.0801,0;-.567,1.9821,0;-1.567,3.7141,0;-1.933,2.3481,0;-.25,-2.1651,0;-1.866,.7321,0;-3.299,3.2141,0;-.201,2.8481,0;-4.799,5.8122,0;-2.201,6.3122,0;
Duplicates	ChEBI18150
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18150.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18150.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18150.sdf