CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29094_s0 (8582)

Formula C₇H₁₀O₇

MW 206.15

InChIKey OEJZZCGRGVFWHK-BEGVSOPANA-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 2

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 -2.32

logP -1.0025

PSA 132.13

MR 42.2402

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.13806

PM7_Total_Energy_ev -3063.21644

PM7_Electronic_Energy_ev -16122.64332

PM7_Dipole_Debye 1.81197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.162

PM7_LUMO_Energy_ev 0.187

PM7_COSMO_Area_square_ang 210.56

PM7_COSMO_Volue_cubic_ang 225.23

PM7_Electron_Affinity_ev -0.187

PM7_Ionization_Energy_ev 11.162

PM7_Energy_Gap_ev 11.349

PM7_Global_Hardness_ev 5.6745

PM7_Global_Softness_ev 0.1762269803506917

PM7_Chemical_Potential_ev -5.4875

PM7_Electronigativity_ev 5.4875

PM7_Back_Donation_Energy_ev -1.418625

PM7_Electrophilicity_ev 2.6533312406379417

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

SMILES C(=O)(CCC(C(=O)O)C(C(=O)O)O)O

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

InChI 1/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/f/h8,11,13H

InChI_3D 1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1

AuxInfo 1/1/N:5,4,6,1,7,2,3,8,11,14,9,12,10,13/E:(8,9)(11,12)(13,14)/F:5,4,6,1,7,2,3,11,8,14,12,9,13,10/rA:24cCCCCCCCOOOOOOOHHHHHHHHHH/rB:;;s1;s4;s2s5;s3s6;d1;d2;d3;s1;s2;s3;s7;s4;s4;s5;s5;s6;s7;s11;s12;s13;s14;/rC:;-2.366,-2.0981,0;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-3.2321,-2.5981,0;-2,-5.1962,0;-.5,.866,0;-2.366,-1.0981,0;-3.5,-4.3301,0;-1.134,-3.9641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-.25,1.299,0;-2.799,-.8481,0;-3.75,-4.7631,0;-1.134,-4.4641,0;

Duplicates ChEBI29094_s0;ChEBI30903

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29094_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29094_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29094_s0.sdf

Formula	C₇H₁₀O₇
MW	206.15
InChIKey	OEJZZCGRGVFWHK-BEGVSOPANA-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	2
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	-2.32
logP	-1.0025
PSA	132.13
MR	42.2402
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.13806
PM7_Total_Energy_ev	-3063.21644
PM7_Electronic_Energy_ev	-16122.64332
PM7_Dipole_Debye	1.81197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.162
PM7_LUMO_Energy_ev	0.187
PM7_COSMO_Area_square_ang	210.56
PM7_COSMO_Volue_cubic_ang	225.23
PM7_Electron_Affinity_ev	-0.187
PM7_Ionization_Energy_ev	11.162
PM7_Energy_Gap_ev	11.349
PM7_Global_Hardness_ev	5.6745
PM7_Global_Softness_ev	0.1762269803506917
PM7_Chemical_Potential_ev	-5.4875
PM7_Electronigativity_ev	5.4875
PM7_Back_Donation_Energy_ev	-1.418625
PM7_Electrophilicity_ev	2.6533312406379417
OPENEYE_Name	(1~{R},2~{S})-1-hydroxybutane-1,2,4-tricarboxylic acid
SMILES	C(=O)(CCC(C(=O)O)C(C(=O)O)O)O
Canonical_SMILES	OC(=O)CC[C@@H]([C@H](C(=O)O)O)C(=O)O
InChI	1/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/f/h8,11,13H
InChI_3D	1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1
AuxInfo	1/1/N:5,4,6,1,7,2,3,8,11,14,9,12,10,13/E:(8,9)(11,12)(13,14)/F:5,4,6,1,7,2,3,11,8,14,12,9,13,10/rA:24cCCCCCCCOOOOOOOHHHHHHHHHH/rB:;;s1;s4;s2s5;s3s6;d1;d2;d3;s1;s2;s3;s7;s4;s4;s5;s5;s6;s7;s11;s12;s13;s14;/rC:;-2.366,-2.0981,0;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-3.2321,-2.5981,0;-2,-5.1962,0;-.5,.866,0;-2.366,-1.0981,0;-3.5,-4.3301,0;-1.134,-3.9641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-.25,1.299,0;-2.799,-.8481,0;-3.75,-4.7631,0;-1.134,-4.4641,0;
Duplicates	ChEBI29094_s0;ChEBI30903
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29094_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29094_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29094_s0.sdf