CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8413 (3784)

Formula C₁₂H₁₆O₃

MW 208.26

InChIKey WLWIMKWZMGJRBS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.1752

PSA 43.37

MR 58.221

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.18745

PM7_Total_Energy_ev -2574.87291

PM7_Electronic_Energy_ev -15239.76356

PM7_Dipole_Debye 3.27157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.129

PM7_LUMO_Energy_ev -1.884

PM7_COSMO_Area_square_ang 256.64

PM7_COSMO_Volue_cubic_ang 266.53

PM7_Electron_Affinity_ev 1.884

PM7_Ionization_Energy_ev 10.129

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -6.0065

PM7_Electronigativity_ev 6.0065

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 4.375747998787144

OPENEYE_Name 2-methoxy-6-pentyl-1,4-benzoquinone

SMILES C1=C(C(=O)C(=CC1=O)OC)CCCCC

Canonical_SMILES CCCCCC1=CC(=O)C=C(C1=O)OC

InChI 1/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3

InChI_3D 1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3

AuxInfo 1/0/N:7,8,10,12,11,9,1,2,3,5,4,6,13,14,15/rA:31nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3s4;;;s3;s7;s9;s10s11;d5;d6;s4s8;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-5.205,3.9899,0;2.3886,3.3732,0;-1.735,2.0001,0;-4.3375,3.4925,0;-2.6025,2.4976,0;-3.47,2.995,0;0,-1,0;0,3.0104,0;2.3856,2.3732,0;-1.3001,.2469,0;1.3001,.2469,0;-5.4537,3.5562,0;-4.9563,4.4237,0;-5.6387,4.2386,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-4.0888,3.9262,0;-4.5862,3.0587,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.2213,3.4288,0;-3.7187,2.5613,0;

Duplicates ChEBI8413

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8413.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8413.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8413.sdf

Formula	C₁₂H₁₆O₃
MW	208.26
InChIKey	WLWIMKWZMGJRBS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.1752
PSA	43.37
MR	58.221
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.18745
PM7_Total_Energy_ev	-2574.87291
PM7_Electronic_Energy_ev	-15239.76356
PM7_Dipole_Debye	3.27157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.129
PM7_LUMO_Energy_ev	-1.884
PM7_COSMO_Area_square_ang	256.64
PM7_COSMO_Volue_cubic_ang	266.53
PM7_Electron_Affinity_ev	1.884
PM7_Ionization_Energy_ev	10.129
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-6.0065
PM7_Electronigativity_ev	6.0065
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	4.375747998787144
OPENEYE_Name	2-methoxy-6-pentyl-1,4-benzoquinone
SMILES	C1=C(C(=O)C(=CC1=O)OC)CCCCC
Canonical_SMILES	CCCCCC1=CC(=O)C=C(C1=O)OC
InChI	1/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3
InChI_3D	1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3
AuxInfo	1/0/N:7,8,10,12,11,9,1,2,3,5,4,6,13,14,15/rA:31nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3s4;;;s3;s7;s9;s10s11;d5;d6;s4s8;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-5.205,3.9899,0;2.3886,3.3732,0;-1.735,2.0001,0;-4.3375,3.4925,0;-2.6025,2.4976,0;-3.47,2.995,0;0,-1,0;0,3.0104,0;2.3856,2.3732,0;-1.3001,.2469,0;1.3001,.2469,0;-5.4537,3.5562,0;-4.9563,4.4237,0;-5.6387,4.2386,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-4.0888,3.9262,0;-4.5862,3.0587,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.2213,3.4288,0;-3.7187,2.5613,0;
Duplicates	ChEBI8413
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8413.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8413.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8413.sdf