CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192861 (106371)

Formula C₇H₁₂O₇

MW 208.17

InChIKey HCQISUFWFYMWKK-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.68

logP -2.6324

PSA 124.29

MR 42.3052

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.83743

PM7_Total_Energy_ev -3088.42486

PM7_Electronic_Energy_ev -16850.01772

PM7_Dipole_Debye 1.50771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.677

PM7_LUMO_Energy_ev -0.108

PM7_COSMO_Area_square_ang 215.57

PM7_COSMO_Volue_cubic_ang 229.59

PM7_Electron_Affinity_ev 0.108

PM7_Ionization_Energy_ev 9.677

PM7_Energy_Gap_ev 9.569

PM7_Global_Hardness_ev 4.7845

PM7_Global_Softness_ev 0.20900825582610513

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -1.196125

PM7_Electrophilicity_ev 2.501468936147978

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R})-2,3,4-trihydroxy-5-methoxy-6-oxo-hexanoic acid

SMILES C(=O)C(C(C(C(C(=O)O)O)O)O)OC

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

InChI 1/C7H12O7/c1-14-3(2-8)4(9)5(10)6(11)7(12)13/h2-6,9-11H,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C7H12O7/c1-14-3(2-8)4(9)5(10)6(11)7(12)13/h2-6,9-11H,1H3,(H,12,13)/t3-,4+,5-,6-/m0/s1

AuxInfo 1/1/N:3,1,4,6,7,5,2,8,12,13,11,9,10,14/E:(12,13)/F:3,1,4,6,7,5,2,8,12,13,11,10,9,14/rA:26cCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;;s1;s2;s4;s5s6;d1;d2;s2;s5;s6;s7;s3s4;s1;s3;s3;s3;s4;s5;s6;s7;s10;s11;s12;s13;/rC:;-2.5,-4.3301,0;1.2321,-1.866,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3.5,-4.3301,0;-2,-5.1962,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;.366,-1.366,0;-.25,.433,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.25,-5.6292,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;

Duplicates ChEBI192861

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192861.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192861.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192861.sdf

Formula	C₇H₁₂O₇
MW	208.17
InChIKey	HCQISUFWFYMWKK-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.68
logP	-2.6324
PSA	124.29
MR	42.3052
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.83743
PM7_Total_Energy_ev	-3088.42486
PM7_Electronic_Energy_ev	-16850.01772
PM7_Dipole_Debye	1.50771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.677
PM7_LUMO_Energy_ev	-0.108
PM7_COSMO_Area_square_ang	215.57
PM7_COSMO_Volue_cubic_ang	229.59
PM7_Electron_Affinity_ev	0.108
PM7_Ionization_Energy_ev	9.677
PM7_Energy_Gap_ev	9.569
PM7_Global_Hardness_ev	4.7845
PM7_Global_Softness_ev	0.20900825582610513
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-1.196125
PM7_Electrophilicity_ev	2.501468936147978
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R})-2,3,4-trihydroxy-5-methoxy-6-oxo-hexanoic acid
SMILES	C(=O)C(C(C(C(C(=O)O)O)O)O)OC
Canonical_SMILES	CO[C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)C=O
InChI	1/C7H12O7/c1-14-3(2-8)4(9)5(10)6(11)7(12)13/h2-6,9-11H,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C7H12O7/c1-14-3(2-8)4(9)5(10)6(11)7(12)13/h2-6,9-11H,1H3,(H,12,13)/t3-,4+,5-,6-/m0/s1
AuxInfo	1/1/N:3,1,4,6,7,5,2,8,12,13,11,9,10,14/E:(12,13)/F:3,1,4,6,7,5,2,8,12,13,11,10,9,14/rA:26cCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;;s1;s2;s4;s5s6;d1;d2;s2;s5;s6;s7;s3s4;s1;s3;s3;s3;s4;s5;s6;s7;s10;s11;s12;s13;/rC:;-2.5,-4.3301,0;1.2321,-1.866,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3.5,-4.3301,0;-2,-5.1962,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;.366,-1.366,0;-.25,.433,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.25,-5.6292,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;
Duplicates	ChEBI192861
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192861.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192861.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192861.sdf