CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1254 (306)

Formula C₇H₈O₅

MW 172.14

InChIKey HYVSZVZMTYIHKF-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.41

logP 0.0611

PSA 91.67

MR 39.0326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.8951

PM7_Total_Energy_ev -2444.10313

PM7_Electronic_Energy_ev -11209.00559

PM7_Dipole_Debye 3.32853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.657

PM7_LUMO_Energy_ev -1.516

PM7_COSMO_Area_square_ang 196.72

PM7_COSMO_Volue_cubic_ang 195.57

PM7_Electron_Affinity_ev 1.516

PM7_Ionization_Energy_ev 10.657

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -6.0865

PM7_Electronigativity_ev 6.0865

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 4.052672820260366

OPENEYE_Name (~{Z})-2-oxohept-3-enedioic acid

SMILES C(=CCCC(=O)O)C(=O)C(=O)O

Canonical_SMILES OC(=O)CC/C=CC(=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)/f/h9,11H

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:2,6,1,7,3,5,4,8,10,12,9,11/E:(9,10)(11,12)/F:2,6,1,7,3,5,4,8,12,10,11,9/rA:20nCCCCCCCOOOOOHHHHHHHH/rB:w1;s1;s3;;s2;s5s6;d3;d4;d5;s4;s5;s1;s2;s6;s6;s7;s7;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;-1.5,.866,0;1,1.7321,0;.5,-4.3301,0;-.5,2.5981,0;2,-3.4641,0;.5,0,0;-1,-.866,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-.25,3.0311,0;2.25,-3.8971,0;

Duplicates ChEBI1254;ChEBI48061;ChEBI48062

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1254.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1254.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1254.sdf

Formula	C₇H₈O₅
MW	172.14
InChIKey	HYVSZVZMTYIHKF-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.41
logP	0.0611
PSA	91.67
MR	39.0326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.8951
PM7_Total_Energy_ev	-2444.10313
PM7_Electronic_Energy_ev	-11209.00559
PM7_Dipole_Debye	3.32853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.657
PM7_LUMO_Energy_ev	-1.516
PM7_COSMO_Area_square_ang	196.72
PM7_COSMO_Volue_cubic_ang	195.57
PM7_Electron_Affinity_ev	1.516
PM7_Ionization_Energy_ev	10.657
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-6.0865
PM7_Electronigativity_ev	6.0865
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	4.052672820260366
OPENEYE_Name	(~{Z})-2-oxohept-3-enedioic acid
SMILES	C(=CCCC(=O)O)C(=O)C(=O)O
Canonical_SMILES	OC(=O)CC/C=CC(=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)/f/h9,11H
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:2,6,1,7,3,5,4,8,10,12,9,11/E:(9,10)(11,12)/F:2,6,1,7,3,5,4,8,12,10,11,9/rA:20nCCCCCCCOOOOOHHHHHHHH/rB:w1;s1;s3;;s2;s5s6;d3;d4;d5;s4;s5;s1;s2;s6;s6;s7;s7;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;-1.5,.866,0;1,1.7321,0;.5,-4.3301,0;-.5,2.5981,0;2,-3.4641,0;.5,0,0;-1,-.866,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-.25,3.0311,0;2.25,-3.8971,0;
Duplicates	ChEBI1254;ChEBI48061;ChEBI48062
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1254.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1254.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1254.sdf