CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16421 (5629)

Formula C₇H₁₅O₉P

MW 274.16

InChIKey QIIZYFWCULOBMW-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.75

logP -2.8717

PSA 174.56

MR 52.6823

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -471.71845

PM7_Total_Energy_ev -3899.14611

PM7_Electronic_Energy_ev -22701.194

PM7_Dipole_Debye 2.43139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.404

PM7_LUMO_Energy_ev -0.589

PM7_COSMO_Area_square_ang 259.74

PM7_COSMO_Volue_cubic_ang 288.32

PM7_Electron_Affinity_ev 0.589

PM7_Ionization_Energy_ev 10.404

PM7_Energy_Gap_ev 9.815

PM7_Global_Hardness_ev 4.9075

PM7_Global_Softness_ev 0.20376974019358127

PM7_Chemical_Potential_ev -5.4965

PM7_Electronigativity_ev 5.4965

PM7_Back_Donation_Energy_ev -1.226875

PM7_Electrophilicity_ev 3.0780960010188485

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{S})-2,3,4,5-tetrahydroxy-6-oxo-heptyl] dihydrogen phosphate

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

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

InChI 1/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/f/h13-14H

InChI_3D 1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/t4-,5-,6-,7+/m1/s1

AuxInfo 1/1/N:2,3,1,5,4,7,6,8,11,10,13,12,9,14,15,16,17/E:(13,14,15)/F:2,3,1,5,4,7,6,8,11,10,13,12,14,15,9,16,17/E:(13,14)/rA:32cCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5s6;d1;;s4;s5;s6;s7;;;s3;d9s14s15s16;s2;s2;s2;s3;s3;s4;s5;s6;s7;s10;s11;s12;s13;s14;s15;/rC:;-.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-4,6.9282,0;.366,1.366,0;-2.866,2.9641,0;-1.866,1.2321,0;-.634,3.0981,0;-4.366,5.5622,0;-2.634,6.5622,0;-3,5.1962,0;-3.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.067,4.5801,0;-2.933,4.0801,0;-.933,.616,0;-1.567,3.7141,0;-.567,1.9821,0;-1.933,2.3481,0;.799,1.116,0;-3.299,3.2141,0;-1.866,.7321,0;-.634,3.5981,0;-4.799,5.8122,0;-2.201,6.3122,0;

Duplicates ChEBI16421

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16421.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16421.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16421.sdf

Formula	C₇H₁₅O₉P
MW	274.16
InChIKey	QIIZYFWCULOBMW-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.75
logP	-2.8717
PSA	174.56
MR	52.6823
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-471.71845
PM7_Total_Energy_ev	-3899.14611
PM7_Electronic_Energy_ev	-22701.194
PM7_Dipole_Debye	2.43139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.404
PM7_LUMO_Energy_ev	-0.589
PM7_COSMO_Area_square_ang	259.74
PM7_COSMO_Volue_cubic_ang	288.32
PM7_Electron_Affinity_ev	0.589
PM7_Ionization_Energy_ev	10.404
PM7_Energy_Gap_ev	9.815
PM7_Global_Hardness_ev	4.9075
PM7_Global_Softness_ev	0.20376974019358127
PM7_Chemical_Potential_ev	-5.4965
PM7_Electronigativity_ev	5.4965
PM7_Back_Donation_Energy_ev	-1.226875
PM7_Electrophilicity_ev	3.0780960010188485
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{S})-2,3,4,5-tetrahydroxy-6-oxo-heptyl] dihydrogen phosphate
SMILES	C(=O)(C)C(C(C(C(COP(=O)(O)O)O)O)O)O
Canonical_SMILES	O[C@@H]([C@H]([C@H]([C@@H](C(=O)C)O)O)O)COP(=O)(O)O
InChI	1/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/f/h13-14H
InChI_3D	1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/t4-,5-,6-,7+/m1/s1
AuxInfo	1/1/N:2,3,1,5,4,7,6,8,11,10,13,12,9,14,15,16,17/E:(13,14,15)/F:2,3,1,5,4,7,6,8,11,10,13,12,14,15,9,16,17/E:(13,14)/rA:32cCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5s6;d1;;s4;s5;s6;s7;;;s3;d9s14s15s16;s2;s2;s2;s3;s3;s4;s5;s6;s7;s10;s11;s12;s13;s14;s15;/rC:;-.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-4,6.9282,0;.366,1.366,0;-2.866,2.9641,0;-1.866,1.2321,0;-.634,3.0981,0;-4.366,5.5622,0;-2.634,6.5622,0;-3,5.1962,0;-3.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.067,4.5801,0;-2.933,4.0801,0;-.933,.616,0;-1.567,3.7141,0;-.567,1.9821,0;-1.933,2.3481,0;.799,1.116,0;-3.299,3.2141,0;-1.866,.7321,0;-.634,3.5981,0;-4.799,5.8122,0;-2.201,6.3122,0;
Duplicates	ChEBI16421
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16421.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16421.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16421.sdf