CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI915_s0_t1 (221)

Formula C₇H₈O₆

MW 188.14

InChIKey HNOAJOYERZTSNK-DXVNLSSLNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP -0.7441

PSA 111.9

MR 40.6684

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.15093

PM7_Total_Energy_ev -2741.76571

PM7_Electronic_Energy_ev -12835.44828

PM7_Dipole_Debye 4.88365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.503

PM7_LUMO_Energy_ev 6.727

PM7_COSMO_Area_square_ang 210.01

PM7_COSMO_Volue_cubic_ang 210.91

PM7_Electron_Affinity_ev -6.727

PM7_Ionization_Energy_ev 2.503

PM7_Energy_Gap_ev 9.23

PM7_Global_Hardness_ev 4.615

PM7_Global_Softness_ev 0.21668472372697725

PM7_Chemical_Potential_ev 2.112

PM7_Electronigativity_ev -2.112

PM7_Back_Donation_Energy_ev -1.15375

PM7_Electrophilicity_ev 0.483265872156013

OPENEYE_Name (4~{R})-4-hydroxy-2-oxo-heptanedioate

SMILES C(C(=O)C(=O)[O-])C(CCC(=O)[O-])O

Canonical_SMILES O[C@@H](CC(=O)C(=O)O)CCC(=O)O

InChI 1/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/p-2/fC7H8O6/q-2

InChI_3D 1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/t4-/m1/s1

AuxInfo 1/1/N:6,5,1,7,2,4,3,13,10,9,12,8,11/E:(10,11)(12,13)/F:m/E:m/rA:21cCCCCCCCOOOO-O-OHHHHHHHH/rB:s1;s2;;s4;s5;s1s6;d3;d4;d2;s3;s4;s7;s1;s1;s5;s5;s6;s6;s7;s13;/rC:;1,0,0;1.5,.866,0;-4,0,0;-3,0,0;-2,0,0;-1,0,0;1,1.7321,0;-4.5,.866,0;1.5,-.866,0;2.5,.866,0;-4.5,-.866,0;-1,-1,0;0,-.5,0;0,.5,0;-3,.5,0;-3,-.5,0;-2,.5,0;-2,-.5,0;-1,.5,0;-.567,-1.25,0;

Duplicates ChEBI915_s0_t1;ChEBI58936_s0_t1;ChEBI73036_s0;ChEBI87522;ChEBI165377_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI915_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI915_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI915_s0_t1.sdf

Formula	C₇H₈O₆
MW	188.14
InChIKey	HNOAJOYERZTSNK-DXVNLSSLNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	-0.7441
PSA	111.9
MR	40.6684
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.15093
PM7_Total_Energy_ev	-2741.76571
PM7_Electronic_Energy_ev	-12835.44828
PM7_Dipole_Debye	4.88365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.503
PM7_LUMO_Energy_ev	6.727
PM7_COSMO_Area_square_ang	210.01
PM7_COSMO_Volue_cubic_ang	210.91
PM7_Electron_Affinity_ev	-6.727
PM7_Ionization_Energy_ev	2.503
PM7_Energy_Gap_ev	9.23
PM7_Global_Hardness_ev	4.615
PM7_Global_Softness_ev	0.21668472372697725
PM7_Chemical_Potential_ev	2.112
PM7_Electronigativity_ev	-2.112
PM7_Back_Donation_Energy_ev	-1.15375
PM7_Electrophilicity_ev	0.483265872156013
OPENEYE_Name	(4~{R})-4-hydroxy-2-oxo-heptanedioate
SMILES	C(C(=O)C(=O)[O-])C(CCC(=O)[O-])O
Canonical_SMILES	O[C@@H](CC(=O)C(=O)O)CCC(=O)O
InChI	1/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/p-2/fC7H8O6/q-2
InChI_3D	1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/t4-/m1/s1
AuxInfo	1/1/N:6,5,1,7,2,4,3,13,10,9,12,8,11/E:(10,11)(12,13)/F:m/E:m/rA:21cCCCCCCCOOOO-O-OHHHHHHHH/rB:s1;s2;;s4;s5;s1s6;d3;d4;d2;s3;s4;s7;s1;s1;s5;s5;s6;s6;s7;s13;/rC:;1,0,0;1.5,.866,0;-4,0,0;-3,0,0;-2,0,0;-1,0,0;1,1.7321,0;-4.5,.866,0;1.5,-.866,0;2.5,.866,0;-4.5,-.866,0;-1,-1,0;0,-.5,0;0,.5,0;-3,.5,0;-3,-.5,0;-2,.5,0;-2,-.5,0;-1,.5,0;-.567,-1.25,0;
Duplicates	ChEBI915_s0_t1;ChEBI58936_s0_t1;ChEBI73036_s0;ChEBI87522;ChEBI165377_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI915_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI915_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI915_s0_t1.sdf