CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09275_m1 (8924)

Formula C₆H₄O₇

MW 188.09

InChIKey KSXLKRAZYZIYCZ-RWXZWAKSNA-K

Entry_Date 2023-09-01

Net_Charge -4

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP -1.2485

PSA 132.13

MR 37.4712

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.3845

PM7_Total_Energy_ev -2845.13122

PM7_Electronic_Energy_ev -12983.79942

PM7_Dipole_Debye 1.03909

PM7_Point_Group C1

PM7_HOMO_Energy_ev 7.403

PM7_LUMO_Energy_ev 17.058

PM7_COSMO_Area_square_ang 191.78

PM7_COSMO_Volue_cubic_ang 200.76

PM7_Electron_Affinity_ev -17.058

PM7_Ionization_Energy_ev -7.403

PM7_Energy_Gap_ev 9.655

PM7_Global_Hardness_ev 4.8275

PM7_Global_Softness_ev 0.20714655618850336

PM7_Chemical_Potential_ev 12.2305

PM7_Electronigativity_ev -12.2305

PM7_Back_Donation_Energy_ev -1.206875

PM7_Electrophilicity_ev 15.49302229414811

OPENEYE_Name 2-oxidopropane-1,2,3-tricarboxylate

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

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

InChI 1/C6H7O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)(H,11,12)/q-1/p-3/fC6H4O7/q-4

InChI_3D 1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

AuxInfo 1/1/N:4,5,1,2,3,6,7,11,8,12,9,13,10/E:(1,2)(3,4)(7,8,9,10)(11,12)/gE:(1,2)/F:m/E:m/CRV:13-1/rA:17nCCCCCCO-O-O-O-OOOHHHH/rB:;;s1;s2;s3s4s5;s1;s2;s3;s6;d1;d2;d3;s4;s4;s5;s5;/rC:;-2,-3.4641,0;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-1.5,-4.3301,0;-2.7321,-1.7321,0;-.134,-2.2321,0;1,0,0;-3,-3.4641,0;-1.866,-.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;

Duplicates DB09275_m1;DB09275_m2;DB13771_m1;DB14520_m16;DB14520_m17;DB14520_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09275_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09275_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09275_m1.sdf

Formula	C₆H₄O₇
MW	188.09
InChIKey	KSXLKRAZYZIYCZ-RWXZWAKSNA-K
Entry_Date	2023-09-01
Net_Charge	-4
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	-1.2485
PSA	132.13
MR	37.4712
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.3845
PM7_Total_Energy_ev	-2845.13122
PM7_Electronic_Energy_ev	-12983.79942
PM7_Dipole_Debye	1.03909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	7.403
PM7_LUMO_Energy_ev	17.058
PM7_COSMO_Area_square_ang	191.78
PM7_COSMO_Volue_cubic_ang	200.76
PM7_Electron_Affinity_ev	-17.058
PM7_Ionization_Energy_ev	-7.403
PM7_Energy_Gap_ev	9.655
PM7_Global_Hardness_ev	4.8275
PM7_Global_Softness_ev	0.20714655618850336
PM7_Chemical_Potential_ev	12.2305
PM7_Electronigativity_ev	-12.2305
PM7_Back_Donation_Energy_ev	-1.206875
PM7_Electrophilicity_ev	15.49302229414811
OPENEYE_Name	2-oxidopropane-1,2,3-tricarboxylate
SMILES	C(=O)(CC(C(=O)[O-])(CC(=O)[O-])[O-])[O-]
Canonical_SMILES	OC(=O)C(CC(=O)O)(CC(=O)O)O
InChI	1/C6H7O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)(H,11,12)/q-1/p-3/fC6H4O7/q-4
InChI_3D	1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
AuxInfo	1/1/N:4,5,1,2,3,6,7,11,8,12,9,13,10/E:(1,2)(3,4)(7,8,9,10)(11,12)/gE:(1,2)/F:m/E:m/CRV:13-1/rA:17nCCCCCCO-O-O-O-OOOHHHH/rB:;;s1;s2;s3s4s5;s1;s2;s3;s6;d1;d2;d3;s4;s4;s5;s5;/rC:;-2,-3.4641,0;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-1.5,-4.3301,0;-2.7321,-1.7321,0;-.134,-2.2321,0;1,0,0;-3,-3.4641,0;-1.866,-.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;
Duplicates	DB09275_m1;DB09275_m2;DB13771_m1;DB14520_m16;DB14520_m17;DB14520_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09275_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09275_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09275_m1.sdf