CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1162_t1 (283)

Formula C₇H₆O₅

MW 170.12

InChIKey HYVSZVZMTYIHKF-OFLBJBOONA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 0.0611

PSA 91.67

MR 39.0326

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.81132

PM7_Total_Energy_ev -2418.79101

PM7_Electronic_Energy_ev -10306.13733

PM7_Dipole_Debye 3.31076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.503

PM7_LUMO_Energy_ev 5.837

PM7_COSMO_Area_square_ang 199.61

PM7_COSMO_Volue_cubic_ang 192.84

PM7_Electron_Affinity_ev -5.837

PM7_Ionization_Energy_ev 2.503

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev 1.667

PM7_Electronigativity_ev -1.667

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 0.3332001199040767

OPENEYE_Name (~{E})-2-oxohept-3-enedioate

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

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

InChI 1/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/p-2/fC7H6O5/q-2

InChI_3D 1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1+

AuxInfo 1/1/N:1,3,2,7,4,6,5,10,9,12,8,11/E:(9,10)(11,12)/F:m/E:m/rA:18nCCCCCCCOOOO-O-HHHHHH/rB:w1;s1;s2;s4;;s3s6;d5;d6;d4;s5;s6;s1;s2;s3;s3;s7;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-1.5,2.5981,0;-1,1.7321,0;-1.5,-2.5981,0;-1,3.4641,0;1,-1.7321,0;0,-3.4641,0;-2.5,2.5981,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;

Duplicates ChEBI1162_t1;ChEBI17205;ChEBI78626_t1;ChEBI78627_t1;ChEBI82686_t1;ChEBI87504_t1;ChEBI87507_t1;ChEBI87771_t1;ChEBI87772_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1162_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1162_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1162_t1.sdf

Formula	C₇H₆O₅
MW	170.12
InChIKey	HYVSZVZMTYIHKF-OFLBJBOONA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	0.0611
PSA	91.67
MR	39.0326
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.81132
PM7_Total_Energy_ev	-2418.79101
PM7_Electronic_Energy_ev	-10306.13733
PM7_Dipole_Debye	3.31076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.503
PM7_LUMO_Energy_ev	5.837
PM7_COSMO_Area_square_ang	199.61
PM7_COSMO_Volue_cubic_ang	192.84
PM7_Electron_Affinity_ev	-5.837
PM7_Ionization_Energy_ev	2.503
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	1.667
PM7_Electronigativity_ev	-1.667
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	0.3332001199040767
OPENEYE_Name	(~{E})-2-oxohept-3-enedioate
SMILES	C(=CC(=O)C(=O)[O-])CCC(=O)[O-]
Canonical_SMILES	OC(=O)CC/C=C/C(=O)C(=O)O
InChI	1/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/p-2/fC7H6O5/q-2
InChI_3D	1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1+
AuxInfo	1/1/N:1,3,2,7,4,6,5,10,9,12,8,11/E:(9,10)(11,12)/F:m/E:m/rA:18nCCCCCCCOOOO-O-HHHHHH/rB:w1;s1;s2;s4;;s3s6;d5;d6;d4;s5;s6;s1;s2;s3;s3;s7;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-1.5,2.5981,0;-1,1.7321,0;-1.5,-2.5981,0;-1,3.4641,0;1,-1.7321,0;0,-3.4641,0;-2.5,2.5981,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;
Duplicates	ChEBI1162_t1;ChEBI17205;ChEBI78626_t1;ChEBI78627_t1;ChEBI82686_t1;ChEBI87504_t1;ChEBI87507_t1;ChEBI87771_t1;ChEBI87772_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1162_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1162_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1162_t1.sdf