CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02190_t1 (2445)

Formula C₆H₃O₇

MW 187.09

InChIKey GJLRZGHZTYKENL-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 0

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP -0.5576

PSA 132.13

MR 37.3692

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.4348

PM7_Total_Energy_ev -2841.38278

PM7_Electronic_Energy_ev -12757.40912

PM7_Dipole_Debye 4.33941

PM7_Point_Group C1

PM7_HOMO_Energy_ev 2.098

PM7_LUMO_Energy_ev 12.242

PM7_COSMO_Area_square_ang 187.9

PM7_COSMO_Volue_cubic_ang 188.88

PM7_Electron_Affinity_ev -12.242

PM7_Ionization_Energy_ev -2.098

PM7_Energy_Gap_ev 10.144

PM7_Global_Hardness_ev 5.072

PM7_Global_Softness_ev 0.1971608832807571

PM7_Chemical_Potential_ev 7.17

PM7_Electronigativity_ev -7.17

PM7_Back_Donation_Energy_ev -1.268

PM7_Electrophilicity_ev 5.067912066246056

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

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

Canonical_SMILES OC(=O)C/C(=C(/C(=O)O)O)/C(=O)O

InChI 1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h9H,1H2,(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/h9H,1H2,(H,7,8)(H,10,11)(H,12,13)/b4-2+

AuxInfo 1/1/N:5,6,3,1,4,2,9,12,7,10,13,8,11/E:(7,8)(10,11)(12,13)/F:m/E:m/rA:16nCCCCCCOOOOO-O-O-HHH/rB:s1;;;s3;w1s4s5;s1;d2;d3;d4;s2;s3;s4;s5;s5;s7;/rC:;-.5,-.866,0;2,-1.7321,0;1.5,.866,0;1.5,-.866,0;1,0,0;-.5,.866,0;-1.5,-.866,0;1.5,-2.5981,0;2.5,.866,0;0,-1.7321,0;3,-1.7321,0;1,1.7321,0;1.067,-1.116,0;1.933,-.616,0;-.25,1.299,0;

Duplicates DB02190_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02190_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02190_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02190_t1.sdf

Formula	C₆H₃O₇
MW	187.09
InChIKey	GJLRZGHZTYKENL-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	0
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	-0.5576
PSA	132.13
MR	37.3692
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.4348
PM7_Total_Energy_ev	-2841.38278
PM7_Electronic_Energy_ev	-12757.40912
PM7_Dipole_Debye	4.33941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	2.098
PM7_LUMO_Energy_ev	12.242
PM7_COSMO_Area_square_ang	187.9
PM7_COSMO_Volue_cubic_ang	188.88
PM7_Electron_Affinity_ev	-12.242
PM7_Ionization_Energy_ev	-2.098
PM7_Energy_Gap_ev	10.144
PM7_Global_Hardness_ev	5.072
PM7_Global_Softness_ev	0.1971608832807571
PM7_Chemical_Potential_ev	7.17
PM7_Electronigativity_ev	-7.17
PM7_Back_Donation_Energy_ev	-1.268
PM7_Electrophilicity_ev	5.067912066246056
OPENEYE_Name	(~{E})-1-hydroxyprop-1-ene-1,2,3-tricarboxylate
SMILES	C(=C(C(=O)[O-])CC(=O)[O-])(C(=O)[O-])O
Canonical_SMILES	OC(=O)C/C(=C(/C(=O)O)O)/C(=O)O
InChI	1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h9H,1H2,(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/h9H,1H2,(H,7,8)(H,10,11)(H,12,13)/b4-2+
AuxInfo	1/1/N:5,6,3,1,4,2,9,12,7,10,13,8,11/E:(7,8)(10,11)(12,13)/F:m/E:m/rA:16nCCCCCCOOOOO-O-O-HHH/rB:s1;;;s3;w1s4s5;s1;d2;d3;d4;s2;s3;s4;s5;s5;s7;/rC:;-.5,-.866,0;2,-1.7321,0;1.5,.866,0;1.5,-.866,0;1,0,0;-.5,.866,0;-1.5,-.866,0;1.5,-2.5981,0;2.5,.866,0;0,-1.7321,0;3,-1.7321,0;1,1.7321,0;1.067,-1.116,0;1.933,-.616,0;-.25,1.299,0;
Duplicates	DB02190_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02190_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02190_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02190_t1.sdf