CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16517 (5696)

Formula H₃O₉P₃

MW 239.94

InChIKey AZSFNUJOCKMOGB-FJKVYDRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP 0.351

PSA 169.02

MR 32.7309

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -551.74938

PM7_Total_Energy_ev -3232.89654

PM7_Electronic_Energy_ev -13176.01849

PM7_Dipole_Debye 1.5702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.459

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 178.76

PM7_COSMO_Volue_cubic_ang 180.5

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 9.459

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -5.295

PM7_Electronigativity_ev 5.295

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 3.3665976224783862

OPENEYE_Name 2,4,6-trihydroxy-1,3,5,2$l^{5},4$l^{5},6$l^{5}-trioxatriphosphinane 2,4,6-trioxide

SMILES O=P1(OP(=O)(OP(=O)(O1)O)O)O

Canonical_SMILES O[P@]1(=O)O[P@@](=O)(O)O[P@@](=O)(O1)O

InChI 1/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/f/h1,3,5H

InChI_3D 1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)

AuxInfo 1/1/N:1,7,2,8,3,9,4,5,6,10,11,12/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/gE:(1,2,3)/F:7,1,8,2,9,3,4,5,6,10,11,12/E:(1,3,5)(2,4,6)(7,8,9)(10,11,12)/rA:15nOOOOOOOOOPPPHHH/rB:;;;;;;;;d1s4s5s7;d2s4s6s8;d3s5s6s9;s7;s8;s9;/rC:1.5095,-1.2642,0;-.9845,.8296,0;2.0807,1.9435,0;;1.735,0,0;.8675,1.5129,0;.2255,-1.2642,0;-.3457,1.9435,0;2.7195,.8296,0;.8675,-.4975,0;0,1.0052,0;1.735,1.0052,0;.3969,-1.7338,0;-.8385,2.0284,0;3.0416,1.212,0;

Duplicates ChEBI16517

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16517.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16517.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16517.sdf

Formula	H₃O₉P₃
MW	239.94
InChIKey	AZSFNUJOCKMOGB-FJKVYDRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	0.351
PSA	169.02
MR	32.7309
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-551.74938
PM7_Total_Energy_ev	-3232.89654
PM7_Electronic_Energy_ev	-13176.01849
PM7_Dipole_Debye	1.5702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.459
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	178.76
PM7_COSMO_Volue_cubic_ang	180.5
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	9.459
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-5.295
PM7_Electronigativity_ev	5.295
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	3.3665976224783862
OPENEYE_Name	2,4,6-trihydroxy-1,3,5,2$l^{5},4$l^{5},6$l^{5}-trioxatriphosphinane 2,4,6-trioxide
SMILES	O=P1(OP(=O)(OP(=O)(O1)O)O)O
Canonical_SMILES	O[P@]1(=O)O[P@@](=O)(O)O[P@@](=O)(O1)O
InChI	1/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/f/h1,3,5H
InChI_3D	1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)
AuxInfo	1/1/N:1,7,2,8,3,9,4,5,6,10,11,12/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/gE:(1,2,3)/F:7,1,8,2,9,3,4,5,6,10,11,12/E:(1,3,5)(2,4,6)(7,8,9)(10,11,12)/rA:15nOOOOOOOOOPPPHHH/rB:;;;;;;;;d1s4s5s7;d2s4s6s8;d3s5s6s9;s7;s8;s9;/rC:1.5095,-1.2642,0;-.9845,.8296,0;2.0807,1.9435,0;;1.735,0,0;.8675,1.5129,0;.2255,-1.2642,0;-.3457,1.9435,0;2.7195,.8296,0;.8675,-.4975,0;0,1.0052,0;1.735,1.0052,0;.3969,-1.7338,0;-.8385,2.0284,0;3.0416,1.212,0;
Duplicates	ChEBI16517
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16517.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16517.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16517.sdf