CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36457_s0 (11843)

Formula C₇H₇O₇

MW 203.13

InChIKey XKJVEVRQMLKSMO-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 10

Unbranched_Chain 2

Chiral_Centers 1

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 -0.78

logP -0.8584

PSA 132.13

MR 42.2782

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.93625

PM7_Total_Energy_ev -3020.04613

PM7_Electronic_Energy_ev -14957.55303

PM7_Dipole_Debye 3.06381

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.519

PM7_LUMO_Energy_ev 12.405

PM7_COSMO_Area_square_ang 208.66

PM7_COSMO_Volue_cubic_ang 219.32

PM7_Electron_Affinity_ev -12.405

PM7_Ionization_Energy_ev -1.519

PM7_Energy_Gap_ev 10.886

PM7_Global_Hardness_ev 5.443

PM7_Global_Softness_ev 0.18372221201543268

PM7_Chemical_Potential_ev 6.962

PM7_Electronigativity_ev -6.962

PM7_Back_Donation_Energy_ev -1.36075

PM7_Electrophilicity_ev 4.45245673341907

OPENEYE_Name (2~{S})-2-hydroxybutane-1,2,4-tricarboxylate

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

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

InChI 1/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/fC7H7O7/q-3

InChI_3D 1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m0/s1

AuxInfo 1/1/N:4,6,5,1,2,3,7,8,11,9,12,10,13,14/E:(8,9)(10,11)(12,13)/F:m/E:m/rA:21cCCCCCCCO-O-O-OOOOHHHHHHH/rB:;;s1;s2;s4;s3s5s6;s1;s2;s3;d1;d2;d3;s7;s4;s4;s5;s5;s6;s6;s14;/rC:;-2.5,-4.3301,0;-.634,-3.0981,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2,-5.1962,0;.2321,-2.5981,0;1,0,0;-3.5,-4.3301,0;-.634,-4.0981,0;-2.366,-2.0981,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.799,-2.3481,0;

Duplicates ChEBI36457_s0;ChEBI58884

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36457_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36457_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36457_s0.sdf

Formula	C₇H₇O₇
MW	203.13
InChIKey	XKJVEVRQMLKSMO-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	10
Unbranched_Chain	2
Chiral_Centers	1
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	-0.78
logP	-0.8584
PSA	132.13
MR	42.2782
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.93625
PM7_Total_Energy_ev	-3020.04613
PM7_Electronic_Energy_ev	-14957.55303
PM7_Dipole_Debye	3.06381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.519
PM7_LUMO_Energy_ev	12.405
PM7_COSMO_Area_square_ang	208.66
PM7_COSMO_Volue_cubic_ang	219.32
PM7_Electron_Affinity_ev	-12.405
PM7_Ionization_Energy_ev	-1.519
PM7_Energy_Gap_ev	10.886
PM7_Global_Hardness_ev	5.443
PM7_Global_Softness_ev	0.18372221201543268
PM7_Chemical_Potential_ev	6.962
PM7_Electronigativity_ev	-6.962
PM7_Back_Donation_Energy_ev	-1.36075
PM7_Electrophilicity_ev	4.45245673341907
OPENEYE_Name	(2~{S})-2-hydroxybutane-1,2,4-tricarboxylate
SMILES	C(=O)(CCC(C(=O)[O-])(CC(=O)[O-])O)[O-]
Canonical_SMILES	OC(=O)CC[C@@](C(=O)O)(CC(=O)O)O
InChI	1/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/fC7H7O7/q-3
InChI_3D	1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m0/s1
AuxInfo	1/1/N:4,6,5,1,2,3,7,8,11,9,12,10,13,14/E:(8,9)(10,11)(12,13)/F:m/E:m/rA:21cCCCCCCCO-O-O-OOOOHHHHHHH/rB:;;s1;s2;s4;s3s5s6;s1;s2;s3;d1;d2;d3;s7;s4;s4;s5;s5;s6;s6;s14;/rC:;-2.5,-4.3301,0;-.634,-3.0981,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2,-5.1962,0;.2321,-2.5981,0;1,0,0;-3.5,-4.3301,0;-.634,-4.0981,0;-2.366,-2.0981,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.799,-2.3481,0;
Duplicates	ChEBI36457_s0;ChEBI58884
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36457_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36457_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36457_s0.sdf