CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37260 (12034)

Formula C₇H₁₀O₄

MW 158.15

InChIKey OXQWBLJQOBXJPM-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 0.8821

PSA 74.6

MR 38.8326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.87121

PM7_Total_Energy_ev -2176.68137

PM7_Electronic_Energy_ev -9765.93968

PM7_Dipole_Debye 2.80013

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.874

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 197.53

PM7_COSMO_Volue_cubic_ang 191.02

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 10.874

PM7_Energy_Gap_ev 10.475

PM7_Global_Hardness_ev 5.2375

PM7_Global_Softness_ev 0.1909307875894988

PM7_Chemical_Potential_ev -5.6365

PM7_Electronigativity_ev 5.6365

PM7_Back_Donation_Energy_ev -1.309375

PM7_Electrophilicity_ev 3.032948186157518

OPENEYE_Name (~{E})-hept-2-enedioic acid

SMILES C(=CCCCC(=O)O)C(=O)O

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

InChI 1/C7H10O4/c8-6(9)4-2-1-3-5-7(10)11/h2,4H,1,3,5H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C7H10O4/c8-6(9)4-2-1-3-5-7(10)11/h2,4H,1,3,5H2,(H,8,9)(H,10,11)/b4-2+

AuxInfo 1/1/N:5,2,7,1,6,3,4,8,10,9,11/E:(8,9)(10,11)/F:5,2,7,1,6,3,4,10,8,11,9/rA:21nCCCCCCCOOOOHHHHHHHHHH/rB:w1;s1;;s2;s4;s5s6;d3;d4;s3;s4;s1;s2;s5;s5;s6;s6;s7;s7;s10;s11;/rC:;-.5,-.866,0;-.5,.866,0;1.5,-4.3301,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;-1.5,.866,0;1,-5.1962,0;0,1.7321,0;2.5,-4.3301,0;.5,0,0;-1,-.866,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;-.25,2.1651,0;2.75,-4.7631,0;

Duplicates ChEBI37260

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37260.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37260.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37260.sdf

Formula	C₇H₁₀O₄
MW	158.15
InChIKey	OXQWBLJQOBXJPM-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	0.8821
PSA	74.6
MR	38.8326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.87121
PM7_Total_Energy_ev	-2176.68137
PM7_Electronic_Energy_ev	-9765.93968
PM7_Dipole_Debye	2.80013
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.874
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	197.53
PM7_COSMO_Volue_cubic_ang	191.02
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	10.874
PM7_Energy_Gap_ev	10.475
PM7_Global_Hardness_ev	5.2375
PM7_Global_Softness_ev	0.1909307875894988
PM7_Chemical_Potential_ev	-5.6365
PM7_Electronigativity_ev	5.6365
PM7_Back_Donation_Energy_ev	-1.309375
PM7_Electrophilicity_ev	3.032948186157518
OPENEYE_Name	(~{E})-hept-2-enedioic acid
SMILES	C(=CCCCC(=O)O)C(=O)O
Canonical_SMILES	OC(=O)CCC/C=C/C(=O)O
InChI	1/C7H10O4/c8-6(9)4-2-1-3-5-7(10)11/h2,4H,1,3,5H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C7H10O4/c8-6(9)4-2-1-3-5-7(10)11/h2,4H,1,3,5H2,(H,8,9)(H,10,11)/b4-2+
AuxInfo	1/1/N:5,2,7,1,6,3,4,8,10,9,11/E:(8,9)(10,11)/F:5,2,7,1,6,3,4,10,8,11,9/rA:21nCCCCCCCOOOOHHHHHHHHHH/rB:w1;s1;;s2;s4;s5s6;d3;d4;s3;s4;s1;s2;s5;s5;s6;s6;s7;s7;s10;s11;/rC:;-.5,-.866,0;-.5,.866,0;1.5,-4.3301,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;-1.5,.866,0;1,-5.1962,0;0,1.7321,0;2.5,-4.3301,0;.5,0,0;-1,-.866,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;-.25,2.1651,0;2.75,-4.7631,0;
Duplicates	ChEBI37260
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37260.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37260.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37260.sdf