CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08908 (8530)

Formula C₆H₈O₄

MW 144.13

InChIKey LDCRTTXIJACKKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

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 0.34

logP -0.1114

PSA 52.6

MR 33.052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.84094

PM7_Total_Energy_ev -2025.68294

PM7_Electronic_Energy_ev -8670.85239

PM7_Dipole_Debye 0.0019

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -11.08

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 180.88

PM7_COSMO_Volue_cubic_ang 169.06

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 11.08

PM7_Energy_Gap_ev 9.897

PM7_Global_Hardness_ev 4.9485

PM7_Global_Softness_ev 0.2020814388198444

PM7_Chemical_Potential_ev -6.1315

PM7_Electronigativity_ev 6.1315

PM7_Back_Donation_Energy_ev -1.237125

PM7_Electrophilicity_ev 3.7986553753662724

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

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

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

InChI 1/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3

InChI_3D 1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+

AuxInfo 1/0/N:5,6,1,2,3,4,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:18nCCCCCCOOOOHHHHHHHH/rB:w1;s1;s2;;;d3;d4;s3s5;s4s6;s1;s2;s5;s5;s5;s6;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;1,1.7321,0;-3,-1.7321,0;-1.5,.866,0;-2,0,0;0,1.7321,0;-2,-1.7321,0;.5,0,0;-.25,-1.299,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-3,-1.2321,0;-3,-2.2321,0;-3.5,-1.7321,0;

Duplicates DB08908

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08908.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08908.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08908.sdf

Formula	C₆H₈O₄
MW	144.13
InChIKey	LDCRTTXIJACKKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
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	0.34
logP	-0.1114
PSA	52.6
MR	33.052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.84094
PM7_Total_Energy_ev	-2025.68294
PM7_Electronic_Energy_ev	-8670.85239
PM7_Dipole_Debye	0.0019
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-11.08
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	180.88
PM7_COSMO_Volue_cubic_ang	169.06
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	11.08
PM7_Energy_Gap_ev	9.897
PM7_Global_Hardness_ev	4.9485
PM7_Global_Softness_ev	0.2020814388198444
PM7_Chemical_Potential_ev	-6.1315
PM7_Electronigativity_ev	6.1315
PM7_Back_Donation_Energy_ev	-1.237125
PM7_Electrophilicity_ev	3.7986553753662724
OPENEYE_Name	dimethyl (~{E})-but-2-enedioate
SMILES	C(=CC(=O)OC)C(=O)OC
Canonical_SMILES	COC(=O)/C=C/C(=O)OC
InChI	1/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3
InChI_3D	1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+
AuxInfo	1/0/N:5,6,1,2,3,4,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:18nCCCCCCOOOOHHHHHHHH/rB:w1;s1;s2;;;d3;d4;s3s5;s4s6;s1;s2;s5;s5;s5;s6;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;1,1.7321,0;-3,-1.7321,0;-1.5,.866,0;-2,0,0;0,1.7321,0;-2,-1.7321,0;.5,0,0;-.25,-1.299,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-3,-1.2321,0;-3,-2.2321,0;-3.5,-1.7321,0;
Duplicates	DB08908
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08908.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08908.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08908.sdf