CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16802_t0 (5908)

Formula C₇H₁₄O₇

MW 210.18

InChIKey HSNZZMHEPUFJNZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -3.19

logP -4.0163

PSA 138.45

MR 42.9338

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.53352

PM7_Total_Energy_ev -3115.93851

PM7_Electronic_Energy_ev -17110.72363

PM7_Dipole_Debye 1.67146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.562

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 219.95

PM7_COSMO_Volue_cubic_ang 235.77

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 10.562

PM7_Energy_Gap_ev 10.056

PM7_Global_Hardness_ev 5.028

PM7_Global_Softness_ev 0.19888623707239458

PM7_Chemical_Potential_ev -5.534

PM7_Electronigativity_ev 5.534

PM7_Back_Donation_Energy_ev -1.257

PM7_Electrophilicity_ev 3.0454610182975337

OPENEYE_Name (3~{S},4~{R},5~{R},6~{R})-1,3,4,5,6,7-hexahydroxyheptan-2-one

SMILES C(=O)(CO)C(C(C(C(CO)O)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O

InChI 1/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2

InChI_3D 1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1

AuxInfo 1/0/N:3,2,5,1,7,4,6,10,9,12,8,14,11,13/rA:28cCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5s6;d1;s2;s3;s4;s5;s6;s7;s2;s2;s3;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13;s14;/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;-1,-1.7321,0;-3,5.1962,0;.366,1.366,0;-2.866,2.9641,0;-1.866,1.2321,0;-.634,3.0981,0;-.067,-1.116,0;-.933,-.616,0;-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;-.75,-2.1651,0;-2.75,5.6292,0;.799,1.116,0;-3.299,3.2141,0;-1.866,.7321,0;-.634,3.5981,0;

Duplicates ChEBI16802_t0;ChEBI78363_t0;ChEBI167607_s0_t0;ChEBI192772_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16802_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16802_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16802_t0.sdf

Formula	C₇H₁₄O₇
MW	210.18
InChIKey	HSNZZMHEPUFJNZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-3.19
logP	-4.0163
PSA	138.45
MR	42.9338
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.53352
PM7_Total_Energy_ev	-3115.93851
PM7_Electronic_Energy_ev	-17110.72363
PM7_Dipole_Debye	1.67146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.562
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	219.95
PM7_COSMO_Volue_cubic_ang	235.77
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	10.562
PM7_Energy_Gap_ev	10.056
PM7_Global_Hardness_ev	5.028
PM7_Global_Softness_ev	0.19888623707239458
PM7_Chemical_Potential_ev	-5.534
PM7_Electronigativity_ev	5.534
PM7_Back_Donation_Energy_ev	-1.257
PM7_Electrophilicity_ev	3.0454610182975337
OPENEYE_Name	(3~{S},4~{R},5~{R},6~{R})-1,3,4,5,6,7-hexahydroxyheptan-2-one
SMILES	C(=O)(CO)C(C(C(C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O
InChI	1/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2
InChI_3D	1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1
AuxInfo	1/0/N:3,2,5,1,7,4,6,10,9,12,8,14,11,13/rA:28cCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5s6;d1;s2;s3;s4;s5;s6;s7;s2;s2;s3;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13;s14;/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;-1,-1.7321,0;-3,5.1962,0;.366,1.366,0;-2.866,2.9641,0;-1.866,1.2321,0;-.634,3.0981,0;-.067,-1.116,0;-.933,-.616,0;-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;-.75,-2.1651,0;-2.75,5.6292,0;.799,1.116,0;-3.299,3.2141,0;-1.866,.7321,0;-.634,3.5981,0;
Duplicates	ChEBI16802_t0;ChEBI78363_t0;ChEBI167607_s0_t0;ChEBI192772_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16802_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16802_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16802_t0.sdf