CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01727 (1959)

Formula C₆H₈O₇

MW 192.13

InChIKey ODBLHEXUDAPZAU-IYIPOIQJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 9

Unbranched_Chain 1

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 -2.81

logP -1.3926

PSA 132.13

MR 37.4332

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.12824

PM7_Total_Energy_ev -2913.17111

PM7_Electronic_Energy_ev -14565.3789

PM7_Dipole_Debye 1.86898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.167

PM7_LUMO_Energy_ev 0.114

PM7_COSMO_Area_square_ang 193.03

PM7_COSMO_Volue_cubic_ang 201.91

PM7_Electron_Affinity_ev -0.114

PM7_Ionization_Energy_ev 11.167

PM7_Energy_Gap_ev 11.281

PM7_Global_Hardness_ev 5.6405

PM7_Global_Softness_ev 0.17728924740714475

PM7_Chemical_Potential_ev -5.5265

PM7_Electronigativity_ev 5.5265

PM7_Back_Donation_Energy_ev -1.410125

PM7_Electrophilicity_ev 2.707402025529652

OPENEYE_Name (1~{S},2~{S})-1-hydroxypropane-1,2,3-tricarboxylic acid

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

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

InChI 1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/f/h7,10,12H

InChI_3D 1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m0/s1

AuxInfo 1/1/N:4,5,1,6,2,3,7,10,13,8,11,9,12/E:(7,8)(10,11)(12,13)/F:4,5,1,6,2,3,10,7,13,11,8,12,9/rA:21cCCCCCCOOOOOOOHHHHHHHH/rB:;;s1;s2s4;s3s5;d1;d2;d3;s1;s2;s3;s6;s4;s4;s5;s6;s10;s11;s12;s13;/rC:;-1.866,-1.2321,0;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.7321,-1.7321,0;-1.5,-4.3301,0;-.5,.866,0;-1.866,-.2321,0;-3,-3.4641,0;-.634,-3.0981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.25,1.299,0;-2.299,.0179,0;-3.25,-3.8971,0;-.634,-3.5981,0;

Duplicates DB01727

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01727.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01727.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01727.sdf

Formula	C₆H₈O₇
MW	192.13
InChIKey	ODBLHEXUDAPZAU-IYIPOIQJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	9
Unbranched_Chain	1
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	-2.81
logP	-1.3926
PSA	132.13
MR	37.4332
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.12824
PM7_Total_Energy_ev	-2913.17111
PM7_Electronic_Energy_ev	-14565.3789
PM7_Dipole_Debye	1.86898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.167
PM7_LUMO_Energy_ev	0.114
PM7_COSMO_Area_square_ang	193.03
PM7_COSMO_Volue_cubic_ang	201.91
PM7_Electron_Affinity_ev	-0.114
PM7_Ionization_Energy_ev	11.167
PM7_Energy_Gap_ev	11.281
PM7_Global_Hardness_ev	5.6405
PM7_Global_Softness_ev	0.17728924740714475
PM7_Chemical_Potential_ev	-5.5265
PM7_Electronigativity_ev	5.5265
PM7_Back_Donation_Energy_ev	-1.410125
PM7_Electrophilicity_ev	2.707402025529652
OPENEYE_Name	(1~{S},2~{S})-1-hydroxypropane-1,2,3-tricarboxylic acid
SMILES	C(=O)(CC(C(=O)O)C(C(=O)O)O)O
Canonical_SMILES	OC(=O)C[C@@H]([C@@H](C(=O)O)O)C(=O)O
InChI	1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/f/h7,10,12H
InChI_3D	1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m0/s1
AuxInfo	1/1/N:4,5,1,6,2,3,7,10,13,8,11,9,12/E:(7,8)(10,11)(12,13)/F:4,5,1,6,2,3,10,7,13,11,8,12,9/rA:21cCCCCCCOOOOOOOHHHHHHHH/rB:;;s1;s2s4;s3s5;d1;d2;d3;s1;s2;s3;s6;s4;s4;s5;s6;s10;s11;s12;s13;/rC:;-1.866,-1.2321,0;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.7321,-1.7321,0;-1.5,-4.3301,0;-.5,.866,0;-1.866,-.2321,0;-3,-3.4641,0;-.634,-3.0981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.25,1.299,0;-2.299,.0179,0;-3.25,-3.8971,0;-.634,-3.5981,0;
Duplicates	DB01727
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01727.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01727.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01727.sdf