CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17852_s0 (6672)

Formula C₇H₁₀O₇

MW 206.15

InChIKey XKJVEVRQMLKSMO-SOMQBULBNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.35

logP -0.8584

PSA 132.13

MR 42.2782

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.75341

PM7_Total_Energy_ev -3063.39776

PM7_Electronic_Energy_ev -16064.17763

PM7_Dipole_Debye 0.21642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.229

PM7_LUMO_Energy_ev 0.044

PM7_COSMO_Area_square_ang 211.32

PM7_COSMO_Volue_cubic_ang 224.32

PM7_Electron_Affinity_ev -0.044

PM7_Ionization_Energy_ev 11.229

PM7_Energy_Gap_ev 11.273

PM7_Global_Hardness_ev 5.6365

PM7_Global_Softness_ev 0.17741506253880954

PM7_Chemical_Potential_ev -5.5925

PM7_Electronigativity_ev 5.5925

PM7_Back_Donation_Energy_ev -1.409125

PM7_Electrophilicity_ev 2.7744217377805374

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

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)/f/h8,10,12H

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:4,6,5,1,2,3,7,11,8,12,9,13,10,14/rA:24cCCCCCCCOOOOOOOHHHHHHHHHH/rB:;;s1;s2;s4;s3s5s6;d1;d2;d3;s1;s2;s3;s7;s4;s4;s5;s5;s6;s6;s11;s12;s13;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;1,0,0;-3.5,-4.3301,0;-.634,-4.0981,0;-.5,.866,0;-2,-5.1962,0;.2321,-2.5981,0;-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;-.25,1.299,0;-2.25,-5.6292,0;.6651,-2.8481,0;-2.799,-2.3481,0;

Duplicates ChEBI17852_s0;ChEBI52222;ChEBI143966

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17852_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17852_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17852_s0.sdf

Formula	C₇H₁₀O₇
MW	206.15
InChIKey	XKJVEVRQMLKSMO-SOMQBULBNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.35
logP	-0.8584
PSA	132.13
MR	42.2782
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.75341
PM7_Total_Energy_ev	-3063.39776
PM7_Electronic_Energy_ev	-16064.17763
PM7_Dipole_Debye	0.21642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.229
PM7_LUMO_Energy_ev	0.044
PM7_COSMO_Area_square_ang	211.32
PM7_COSMO_Volue_cubic_ang	224.32
PM7_Electron_Affinity_ev	-0.044
PM7_Ionization_Energy_ev	11.229
PM7_Energy_Gap_ev	11.273
PM7_Global_Hardness_ev	5.6365
PM7_Global_Softness_ev	0.17741506253880954
PM7_Chemical_Potential_ev	-5.5925
PM7_Electronigativity_ev	5.5925
PM7_Back_Donation_Energy_ev	-1.409125
PM7_Electrophilicity_ev	2.7744217377805374
OPENEYE_Name	(2~{S})-2-hydroxybutane-1,2,4-tricarboxylic acid
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)/f/h8,10,12H
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:4,6,5,1,2,3,7,11,8,12,9,13,10,14/rA:24cCCCCCCCOOOOOOOHHHHHHHHHH/rB:;;s1;s2;s4;s3s5s6;d1;d2;d3;s1;s2;s3;s7;s4;s4;s5;s5;s6;s6;s11;s12;s13;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;1,0,0;-3.5,-4.3301,0;-.634,-4.0981,0;-.5,.866,0;-2,-5.1962,0;.2321,-2.5981,0;-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;-.25,1.299,0;-2.25,-5.6292,0;.6651,-2.8481,0;-2.799,-2.3481,0;
Duplicates	ChEBI17852_s0;ChEBI52222;ChEBI143966
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17852_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17852_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17852_s0.sdf