CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186128_p7 (100686)

Formula C₁₀H₈O₄

MW 192.17

InChIKey QHYKVJVPIJCRRT-NGTKKDRJNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 1.3804

PSA 74.6

MR 51.8316

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.04882

PM7_Total_Energy_ev -2517.74255

PM7_Electronic_Energy_ev -11566.54981

PM7_Dipole_Debye 8.49501

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -3.052

PM7_LUMO_Energy_ev 4.724

PM7_COSMO_Area_square_ang 238.25

PM7_COSMO_Volue_cubic_ang 233.24

PM7_Electron_Affinity_ev -4.724

PM7_Ionization_Energy_ev 3.052

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev 0.836

PM7_Electronigativity_ev -0.836

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 0.08987860082304527

OPENEYE_Name (2~{Z},4~{Z},6~{Z},8~{E})-deca-2,4,6,8-tetraenedioate

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

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

InChI 1/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/p-2/fC10H8O4/q-2

InChI_3D 1S/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/b3-1-,4-2-,7-5-,8-6+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:m/E:m/rA:22nCCCCCCCCCCOOO-O-HHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;s7;s8;d9;d10;s9;s10;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;0,3.4641,0;-.5,-4.3301,0;1,3.4641,0;-1.5,-4.3301,0;-.5,4.3301,0;0,-5.1962,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-1,2.5981,0;.5,-3.4641,0;

Duplicates ChEBI186128_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186128_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186128_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186128_p7.sdf

Formula	C₁₀H₈O₄
MW	192.17
InChIKey	QHYKVJVPIJCRRT-NGTKKDRJNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	1.3804
PSA	74.6
MR	51.8316
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.04882
PM7_Total_Energy_ev	-2517.74255
PM7_Electronic_Energy_ev	-11566.54981
PM7_Dipole_Debye	8.49501
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-3.052
PM7_LUMO_Energy_ev	4.724
PM7_COSMO_Area_square_ang	238.25
PM7_COSMO_Volue_cubic_ang	233.24
PM7_Electron_Affinity_ev	-4.724
PM7_Ionization_Energy_ev	3.052
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	0.836
PM7_Electronigativity_ev	-0.836
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	0.08987860082304527
OPENEYE_Name	(2~{Z},4~{Z},6~{Z},8~{E})-deca-2,4,6,8-tetraenedioate
SMILES	C(=CC=CC(=O)[O-])C=CC=CC(=O)[O-]
Canonical_SMILES	OC(=O)/C=C/C=CC=C/C=CC(=O)O
InChI	1/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/p-2/fC10H8O4/q-2
InChI_3D	1S/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/b3-1-,4-2-,7-5-,8-6+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:m/E:m/rA:22nCCCCCCCCCCOOO-O-HHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;s7;s8;d9;d10;s9;s10;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;0,3.4641,0;-.5,-4.3301,0;1,3.4641,0;-1.5,-4.3301,0;-.5,4.3301,0;0,-5.1962,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-1,2.5981,0;.5,-3.4641,0;
Duplicates	ChEBI186128_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186128_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186128_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186128_p7.sdf