CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17757 (6606)

Formula C₁₃H₁₆O₂

MW 204.27

InChIKey VBFJJMPOYIKNHB-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 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.7573

PSA 34.14

MR 61.469

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.58656

PM7_Total_Energy_ev -2402.80083

PM7_Electronic_Energy_ev -14771.52767

PM7_Dipole_Debye 0.86461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev -1.638

PM7_COSMO_Area_square_ang 252.01

PM7_COSMO_Volue_cubic_ang 270.19

PM7_Electron_Affinity_ev 1.638

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -5.5925

PM7_Electronigativity_ev 5.5925

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 3.9544893475787077

OPENEYE_Name 2,3-dimethyl-5-(3-methylbut-2-enyl)-1,4-benzoquinone

SMILES C1=C(C(=O)C(=C(C1=O)C)C)CC=C(C)C

Canonical_SMILES CC(=CCC1=CC(=O)C(=C(C1=O)C)C)C

InChI 1/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3

InChI_3D 1S/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3

AuxInfo 1/0/N:11,12,9,10,7,13,1,8,3,4,2,5,6,14,15/E:(1,2)/rA:31nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;d7;s3;s4;s8;s8;s2s7;d5;d6;s1;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;1.7328,-.0038,0;1.735,2.0001,0;-4.3345,2.4925,0;-3.4641,.995,0;-1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-2.604,2.9976,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-3.4626,.495,0;-2.9641,.9965,0;-1.4863,2.4339,0;-1.9837,1.5664,0;

Duplicates ChEBI17757;ChEBI80663

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17757.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17757.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17757.sdf

Formula	C₁₃H₁₆O₂
MW	204.27
InChIKey	VBFJJMPOYIKNHB-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	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.7573
PSA	34.14
MR	61.469
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.58656
PM7_Total_Energy_ev	-2402.80083
PM7_Electronic_Energy_ev	-14771.52767
PM7_Dipole_Debye	0.86461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	-1.638
PM7_COSMO_Area_square_ang	252.01
PM7_COSMO_Volue_cubic_ang	270.19
PM7_Electron_Affinity_ev	1.638
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-5.5925
PM7_Electronigativity_ev	5.5925
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	3.9544893475787077
OPENEYE_Name	2,3-dimethyl-5-(3-methylbut-2-enyl)-1,4-benzoquinone
SMILES	C1=C(C(=O)C(=C(C1=O)C)C)CC=C(C)C
Canonical_SMILES	CC(=CCC1=CC(=O)C(=C(C1=O)C)C)C
InChI	1/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3
InChI_3D	1S/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3
AuxInfo	1/0/N:11,12,9,10,7,13,1,8,3,4,2,5,6,14,15/E:(1,2)/rA:31nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;d7;s3;s4;s8;s8;s2s7;d5;d6;s1;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;1.7328,-.0038,0;1.735,2.0001,0;-4.3345,2.4925,0;-3.4641,.995,0;-1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-2.604,2.9976,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-3.4626,.495,0;-2.9641,.9965,0;-1.4863,2.4339,0;-1.9837,1.5664,0;
Duplicates	ChEBI17757;ChEBI80663
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17757.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17757.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17757.sdf