CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192770_t0 (106315)

Formula C₈H₁₆O₈

MW 240.21

InChIKey KSHYQYHHIKNYAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -3.83

logP -4.6554

PSA 158.68

MR 48.9026

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.62519

PM7_Total_Energy_ev -3561.01737

PM7_Electronic_Energy_ev -21027.9348

PM7_Dipole_Debye 3.04046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.658

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 244.55

PM7_COSMO_Volue_cubic_ang 264.33

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 10.658

PM7_Energy_Gap_ev 10.491

PM7_Global_Hardness_ev 5.2455

PM7_Global_Softness_ev 0.19063959584405682

PM7_Chemical_Potential_ev -5.4125

PM7_Electronigativity_ev 5.4125

PM7_Back_Donation_Energy_ev -1.311375

PM7_Electrophilicity_ev 2.7924083738442476

OPENEYE_Name (3~{S},4~{R},5~{R},6~{R},7~{R})-1,3,4,5,6,7,8-heptahydroxyoctan-2-one

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

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

InChI 1/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3,5-11,13-16H,1-2H2

InChI_3D 1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3,5-11,13-16H,1-2H2/t3-,5-,6-,7-,8+/m1/s1

AuxInfo 1/0/N:3,2,5,1,7,4,8,6,11,10,13,9,15,12,16,14/rA:32cCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6s7;d1;s2;s3;s4;s5;s6;s7;s8;s2;s2;s3;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;-.5,-.866,0;-3,5.1962,0;-.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,-1.7321,0;-3.5,6.0622,0;.366,1.366,0;-1.634,4.8301,0;-1.866,1.2321,0;-2.866,2.9641,0;-.634,3.0981,0;-.067,-1.116,0;-.933,-.616,0;-3.433,4.9462,0;-2.567,5.4462,0;-.933,.616,0;-2.933,4.0801,0;-.567,1.9821,0;-1.567,3.7141,0;-1.933,2.3481,0;-.75,-2.1651,0;-4,6.0622,0;.799,1.116,0;-1.634,5.3301,0;-1.866,.7321,0;-3.299,3.2141,0;-.201,2.8481,0;

Duplicates ChEBI192770_t0;ChEBI194175_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192770_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192770_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192770_t0.sdf

Formula	C₈H₁₆O₈
MW	240.21
InChIKey	KSHYQYHHIKNYAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-3.83
logP	-4.6554
PSA	158.68
MR	48.9026
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.62519
PM7_Total_Energy_ev	-3561.01737
PM7_Electronic_Energy_ev	-21027.9348
PM7_Dipole_Debye	3.04046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.658
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	244.55
PM7_COSMO_Volue_cubic_ang	264.33
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	10.658
PM7_Energy_Gap_ev	10.491
PM7_Global_Hardness_ev	5.2455
PM7_Global_Softness_ev	0.19063959584405682
PM7_Chemical_Potential_ev	-5.4125
PM7_Electronigativity_ev	5.4125
PM7_Back_Donation_Energy_ev	-1.311375
PM7_Electrophilicity_ev	2.7924083738442476
OPENEYE_Name	(3~{S},4~{R},5~{R},6~{R},7~{R})-1,3,4,5,6,7,8-heptahydroxyoctan-2-one
SMILES	C(=O)(CO)C(C(C(C(C(CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O
InChI	1/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3,5-11,13-16H,1-2H2
InChI_3D	1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3,5-11,13-16H,1-2H2/t3-,5-,6-,7-,8+/m1/s1
AuxInfo	1/0/N:3,2,5,1,7,4,8,6,11,10,13,9,15,12,16,14/rA:32cCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6s7;d1;s2;s3;s4;s5;s6;s7;s8;s2;s2;s3;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;-.5,-.866,0;-3,5.1962,0;-.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,-1.7321,0;-3.5,6.0622,0;.366,1.366,0;-1.634,4.8301,0;-1.866,1.2321,0;-2.866,2.9641,0;-.634,3.0981,0;-.067,-1.116,0;-.933,-.616,0;-3.433,4.9462,0;-2.567,5.4462,0;-.933,.616,0;-2.933,4.0801,0;-.567,1.9821,0;-1.567,3.7141,0;-1.933,2.3481,0;-.75,-2.1651,0;-4,6.0622,0;.799,1.116,0;-1.634,5.3301,0;-1.866,.7321,0;-3.299,3.2141,0;-.201,2.8481,0;
Duplicates	ChEBI192770_t0;ChEBI194175_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192770_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192770_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192770_t0.sdf