CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4607 (1836)

Formula C₇H₁₀O₄

MW 158.15

InChIKey WQEXBUQDXKPVHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 0.2787

PSA 52.6

MR 37.859

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.99778

PM7_Total_Energy_ev -2175.80836

PM7_Electronic_Energy_ev -10262.70453

PM7_Dipole_Debye 0.98405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.825

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 194.9

PM7_COSMO_Volue_cubic_ang 188.8

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 10.825

PM7_Energy_Gap_ev 9.884

PM7_Global_Hardness_ev 4.942

PM7_Global_Softness_ev 0.20234722784297854

PM7_Chemical_Potential_ev -5.883

PM7_Electronigativity_ev 5.883

PM7_Back_Donation_Energy_ev -1.2355

PM7_Electrophilicity_ev 3.501587312828814

OPENEYE_Name dimethyl (~{E})-2-methylbut-2-enedioate

SMILES C(=C(C(=O)OC)C)C(=O)OC

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

InChI 1/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3

InChI_3D 1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+

AuxInfo 1/0/N:5,6,7,1,2,3,4,8,9,10,11/rA:21nCCCCCCCOOOOHHHHHHHHHH/rB:w1;s1;s2;s2;;;d3;d4;s3s6;s4s7;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,-.866,0;1,1.7321,0;0,-3.4641,0;-1.5,.866,0;1,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-.433,-3.7141,0;.433,-3.2141,0;.25,-3.8971,0;

Duplicates ChEBI4607

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4607.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4607.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4607.sdf

Formula	C₇H₁₀O₄
MW	158.15
InChIKey	WQEXBUQDXKPVHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	0.2787
PSA	52.6
MR	37.859
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.99778
PM7_Total_Energy_ev	-2175.80836
PM7_Electronic_Energy_ev	-10262.70453
PM7_Dipole_Debye	0.98405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.825
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	194.9
PM7_COSMO_Volue_cubic_ang	188.8
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	10.825
PM7_Energy_Gap_ev	9.884
PM7_Global_Hardness_ev	4.942
PM7_Global_Softness_ev	0.20234722784297854
PM7_Chemical_Potential_ev	-5.883
PM7_Electronigativity_ev	5.883
PM7_Back_Donation_Energy_ev	-1.2355
PM7_Electrophilicity_ev	3.501587312828814
OPENEYE_Name	dimethyl (~{E})-2-methylbut-2-enedioate
SMILES	C(=C(C(=O)OC)C)C(=O)OC
Canonical_SMILES	COC(=O)/C=C(/C(=O)OC)C
InChI	1/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3
InChI_3D	1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+
AuxInfo	1/0/N:5,6,7,1,2,3,4,8,9,10,11/rA:21nCCCCCCCOOOOHHHHHHHHHH/rB:w1;s1;s2;s2;;;d3;d4;s3s6;s4s7;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,-.866,0;1,1.7321,0;0,-3.4641,0;-1.5,.866,0;1,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-.433,-3.7141,0;.433,-3.2141,0;.25,-3.8971,0;
Duplicates	ChEBI4607
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4607.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4607.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4607.sdf