CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04562 (4867)

Formula C₆H₈O₆

MW 176.13

InChIKey KQTIIICEAUMSDG-CUNNJMNPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.77

logP -0.3634

PSA 111.9

MR 36.2714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.6243

PM7_Total_Energy_ev -2618.24672

PM7_Electronic_Energy_ev -12390.79748

PM7_Dipole_Debye 2.40609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.369

PM7_LUMO_Energy_ev 0.239

PM7_COSMO_Area_square_ang 189.34

PM7_COSMO_Volue_cubic_ang 192.55

PM7_Electron_Affinity_ev -0.239

PM7_Ionization_Energy_ev 11.369

PM7_Energy_Gap_ev 11.608

PM7_Global_Hardness_ev 5.804

PM7_Global_Softness_ev 0.17229496898690558

PM7_Chemical_Potential_ev -5.565

PM7_Electronigativity_ev 5.565

PM7_Back_Donation_Energy_ev -1.451

PM7_Electrophilicity_ev 2.6679208304617505

OPENEYE_Name propane-1,2,3-tricarboxylic acid

SMILES C(=O)(CC(C(=O)O)CC(=O)O)O

Canonical_SMILES OC(=O)C(CC(=O)O)CC(=O)O

InChI 1/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H

InChI_3D 1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

AuxInfo 1/1/N:4,5,6,1,2,3,7,10,8,11,9,12/E:(1,2)(4,5)(7,8,9,10)(11,12)/gE:(1,2)/F:4,5,6,1,2,3,10,7,11,8,12,9/E:(1,2)(4,5)(7,9)(8,10)/rA:20nCCCCCCOOOOOOHHHHHHHH/rB:;;s1;s2;s3s4s5;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s10;s11;s12;/rC:;-2,-3.4641,0;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-3,-3.4641,0;-1.866,-.2321,0;-.5,.866,0;-1.5,-4.3301,0;-2.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-.25,1.299,0;-1.75,-4.7631,0;-3.1651,-1.4821,0;

Duplicates DB04562

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04562.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04562.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04562.sdf

Formula	C₆H₈O₆
MW	176.13
InChIKey	KQTIIICEAUMSDG-CUNNJMNPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.77
logP	-0.3634
PSA	111.9
MR	36.2714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.6243
PM7_Total_Energy_ev	-2618.24672
PM7_Electronic_Energy_ev	-12390.79748
PM7_Dipole_Debye	2.40609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.369
PM7_LUMO_Energy_ev	0.239
PM7_COSMO_Area_square_ang	189.34
PM7_COSMO_Volue_cubic_ang	192.55
PM7_Electron_Affinity_ev	-0.239
PM7_Ionization_Energy_ev	11.369
PM7_Energy_Gap_ev	11.608
PM7_Global_Hardness_ev	5.804
PM7_Global_Softness_ev	0.17229496898690558
PM7_Chemical_Potential_ev	-5.565
PM7_Electronigativity_ev	5.565
PM7_Back_Donation_Energy_ev	-1.451
PM7_Electrophilicity_ev	2.6679208304617505
OPENEYE_Name	propane-1,2,3-tricarboxylic acid
SMILES	C(=O)(CC(C(=O)O)CC(=O)O)O
Canonical_SMILES	OC(=O)C(CC(=O)O)CC(=O)O
InChI	1/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H
InChI_3D	1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
AuxInfo	1/1/N:4,5,6,1,2,3,7,10,8,11,9,12/E:(1,2)(4,5)(7,8,9,10)(11,12)/gE:(1,2)/F:4,5,6,1,2,3,10,7,11,8,12,9/E:(1,2)(4,5)(7,9)(8,10)/rA:20nCCCCCCOOOOOOHHHHHHHH/rB:;;s1;s2;s3s4s5;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s10;s11;s12;/rC:;-2,-3.4641,0;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-3,-3.4641,0;-1.866,-.2321,0;-.5,.866,0;-1.5,-4.3301,0;-2.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-.25,1.299,0;-1.75,-4.7631,0;-3.1651,-1.4821,0;
Duplicates	DB04562
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04562.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04562.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04562.sdf