CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10860 (4786)

Formula C₇H₇O₇

MW 203.13

InChIKey YNOXCRMFGMSKIJ-ZCGBQTGKNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP -1.0025

PSA 132.13

MR 42.2782

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.65248

PM7_Total_Energy_ev -3018.58592

PM7_Electronic_Energy_ev -15378.46641

PM7_Dipole_Debye 7.50875

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.836

PM7_LUMO_Energy_ev 13.074

PM7_COSMO_Area_square_ang 202.28

PM7_COSMO_Volue_cubic_ang 220.93

PM7_Electron_Affinity_ev -13.074

PM7_Ionization_Energy_ev -1.836

PM7_Energy_Gap_ev 11.238

PM7_Global_Hardness_ev 5.619

PM7_Global_Softness_ev 0.1779676098949991

PM7_Chemical_Potential_ev 7.455

PM7_Electronigativity_ev -7.455

PM7_Back_Donation_Energy_ev -1.40475

PM7_Electrophilicity_ev 4.945455152162307

OPENEYE_Name (2~{R},3~{S})-2-hydroxybutane-1,2,3-tricarboxylate

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

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

InChI 1/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/fC7H7O7/q-3

InChI_3D 1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1

AuxInfo 1/1/N:4,5,6,1,2,3,7,8,11,9,12,10,13,14/E:(8,9)(10,11)(12,13)/F:m/E:m/rA:21cCCCCCCCO-O-O-OOOOHHHHHHH/rB:;;;s1;s2s4;s3s5s6;s1;s2;s3;d1;d2;d3;s7;s4;s4;s4;s5;s5;s6;s14;/rC:;-.634,-3.0981,0;-1.866,-1.2321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;.2321,-2.5981,0;-2.7321,-1.7321,0;1,0,0;-.634,-4.0981,0;-1.866,-.2321,0;-.134,-2.2321,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;.299,-1.9821,0;

Duplicates ChEBI10860;ChEBI15598_s0;ChEBI58853

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10860.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10860.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10860.sdf

Formula	C₇H₇O₇
MW	203.13
InChIKey	YNOXCRMFGMSKIJ-ZCGBQTGKNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	-1.0025
PSA	132.13
MR	42.2782
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.65248
PM7_Total_Energy_ev	-3018.58592
PM7_Electronic_Energy_ev	-15378.46641
PM7_Dipole_Debye	7.50875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.836
PM7_LUMO_Energy_ev	13.074
PM7_COSMO_Area_square_ang	202.28
PM7_COSMO_Volue_cubic_ang	220.93
PM7_Electron_Affinity_ev	-13.074
PM7_Ionization_Energy_ev	-1.836
PM7_Energy_Gap_ev	11.238
PM7_Global_Hardness_ev	5.619
PM7_Global_Softness_ev	0.1779676098949991
PM7_Chemical_Potential_ev	7.455
PM7_Electronigativity_ev	-7.455
PM7_Back_Donation_Energy_ev	-1.40475
PM7_Electrophilicity_ev	4.945455152162307
OPENEYE_Name	(2~{R},3~{S})-2-hydroxybutane-1,2,3-tricarboxylate
SMILES	C(=O)(CC(C(=O)[O-])(C(C(=O)[O-])C)O)[O-]
Canonical_SMILES	OC(=O)C[C@@]([C@@H](C(=O)O)C)(C(=O)O)O
InChI	1/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/fC7H7O7/q-3
InChI_3D	1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1
AuxInfo	1/1/N:4,5,6,1,2,3,7,8,11,9,12,10,13,14/E:(8,9)(10,11)(12,13)/F:m/E:m/rA:21cCCCCCCCO-O-O-OOOOHHHHHHH/rB:;;;s1;s2s4;s3s5s6;s1;s2;s3;d1;d2;d3;s7;s4;s4;s4;s5;s5;s6;s14;/rC:;-.634,-3.0981,0;-1.866,-1.2321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;.2321,-2.5981,0;-2.7321,-1.7321,0;1,0,0;-.634,-4.0981,0;-1.866,-.2321,0;-.134,-2.2321,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;.299,-1.9821,0;
Duplicates	ChEBI10860;ChEBI15598_s0;ChEBI58853
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10860.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10860.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10860.sdf