CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03964 (4256)

Formula C₆H₃O₇

MW 187.09

InChIKey WUUVSJBKHXDKBS-FINWVTAPNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 8

Unbranched_Chain 1

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 -0.77

logP -1.4725

PSA 132.13

MR 36.9592

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.84966

PM7_Total_Energy_ev -2841.43892

PM7_Electronic_Energy_ev -12766.0974

PM7_Dipole_Debye 2.91738

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.697

PM7_LUMO_Energy_ev 11.085

PM7_COSMO_Area_square_ang 187.47

PM7_COSMO_Volue_cubic_ang 191.46

PM7_Electron_Affinity_ev -11.085

PM7_Ionization_Energy_ev -1.697

PM7_Energy_Gap_ev 9.388

PM7_Global_Hardness_ev 4.694

PM7_Global_Softness_ev 0.21303792074989347

PM7_Chemical_Potential_ev 6.391

PM7_Electronigativity_ev -6.391

PM7_Back_Donation_Energy_ev -1.1735

PM7_Electrophilicity_ev 4.350754260758415

OPENEYE_Name (~{E},3~{R})-3-hydroxyprop-1-ene-1,2,3-tricarboxylate

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

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

InChI 1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/p-3/fC6H3O7/q-3

InChI_3D 1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/b2-1+/t4-/m1/s1

AuxInfo 1/1/N:1,2,3,6,4,5,7,10,13,8,11,9,12/E:(7,8)(10,11)(12,13)/F:m/E:m/rA:16cCCCCCCO-O-O-OOOOHHH/rB:w1;s1;s2;;s2s5;s3;s4;s5;d3;d4;d5;s6;s1;s6;s13;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-.866,0;-1.5,-.866,0;0,1.7321,0;1,-1.7321,0;-3,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;-3,0,0;-1.5,-1.866,0;.5,0,0;-1.5,-.366,0;-1.933,-2.116,0;

Duplicates DB03964

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03964.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03964.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03964.sdf

Formula	C₆H₃O₇
MW	187.09
InChIKey	WUUVSJBKHXDKBS-FINWVTAPNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	8
Unbranched_Chain	1
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	-0.77
logP	-1.4725
PSA	132.13
MR	36.9592
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.84966
PM7_Total_Energy_ev	-2841.43892
PM7_Electronic_Energy_ev	-12766.0974
PM7_Dipole_Debye	2.91738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.697
PM7_LUMO_Energy_ev	11.085
PM7_COSMO_Area_square_ang	187.47
PM7_COSMO_Volue_cubic_ang	191.46
PM7_Electron_Affinity_ev	-11.085
PM7_Ionization_Energy_ev	-1.697
PM7_Energy_Gap_ev	9.388
PM7_Global_Hardness_ev	4.694
PM7_Global_Softness_ev	0.21303792074989347
PM7_Chemical_Potential_ev	6.391
PM7_Electronigativity_ev	-6.391
PM7_Back_Donation_Energy_ev	-1.1735
PM7_Electrophilicity_ev	4.350754260758415
OPENEYE_Name	(~{E},3~{R})-3-hydroxyprop-1-ene-1,2,3-tricarboxylate
SMILES	C(=C(C(=O)[O-])C(C(=O)[O-])O)C(=O)[O-]
Canonical_SMILES	OC(=O)/C=C([C@H](C(=O)O)O)/C(=O)O
InChI	1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/p-3/fC6H3O7/q-3
InChI_3D	1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/b2-1+/t4-/m1/s1
AuxInfo	1/1/N:1,2,3,6,4,5,7,10,13,8,11,9,12/E:(7,8)(10,11)(12,13)/F:m/E:m/rA:16cCCCCCCO-O-O-OOOOHHH/rB:w1;s1;s2;;s2s5;s3;s4;s5;d3;d4;d5;s6;s1;s6;s13;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-.866,0;-1.5,-.866,0;0,1.7321,0;1,-1.7321,0;-3,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;-3,0,0;-1.5,-1.866,0;.5,0,0;-1.5,-.366,0;-1.933,-2.116,0;
Duplicates	DB03964
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03964.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03964.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03964.sdf