CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35796 (11648)

Formula C₁₁H₁₂O₂

MW 176.21

InChIKey PJERCKGJJBCWEC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

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 1.42

logP 1.9771

PSA 34.14

MR 51.855

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.06674

PM7_Total_Energy_ev -2102.53885

PM7_Electronic_Energy_ev -11481.43247

PM7_Dipole_Debye 1.44426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.637

PM7_LUMO_Energy_ev -1.898

PM7_COSMO_Area_square_ang 220.17

PM7_COSMO_Volue_cubic_ang 229.53

PM7_Electron_Affinity_ev 1.898

PM7_Ionization_Energy_ev 9.637

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -5.7675

PM7_Electronigativity_ev 5.7675

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 4.298237013826076

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

SMILES C1=CC(=O)C(=CC1=O)CC=C(C)C

Canonical_SMILES CC(=CCC1=CC(=O)C=CC1=O)C

InChI 1/C11H12O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3,5-7H,4H2,1-2H3

InChI_3D 1S/C11H12O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3,5-7H,4H2,1-2H3

AuxInfo 1/0/N:9,10,7,11,1,2,3,8,4,5,6,12,13/E:(1,2)/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;d7;s8;s8;s4s7;d5;d6;s1;s2;s3;s7;s9;s9;s9;s10;s10;s10;s11;s11;/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;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;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;1.4863,2.4339,0;1.9837,1.5664,0;

Duplicates ChEBI35796

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35796.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35796.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35796.sdf

Formula	C₁₁H₁₂O₂
MW	176.21
InChIKey	PJERCKGJJBCWEC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
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	1.42
logP	1.9771
PSA	34.14
MR	51.855
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.06674
PM7_Total_Energy_ev	-2102.53885
PM7_Electronic_Energy_ev	-11481.43247
PM7_Dipole_Debye	1.44426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.637
PM7_LUMO_Energy_ev	-1.898
PM7_COSMO_Area_square_ang	220.17
PM7_COSMO_Volue_cubic_ang	229.53
PM7_Electron_Affinity_ev	1.898
PM7_Ionization_Energy_ev	9.637
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-5.7675
PM7_Electronigativity_ev	5.7675
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	4.298237013826076
OPENEYE_Name	2-(3-methylbut-2-enyl)-1,4-benzoquinone
SMILES	C1=CC(=O)C(=CC1=O)CC=C(C)C
Canonical_SMILES	CC(=CCC1=CC(=O)C=CC1=O)C
InChI	1/C11H12O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3,5-7H,4H2,1-2H3
InChI_3D	1S/C11H12O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3,5-7H,4H2,1-2H3
AuxInfo	1/0/N:9,10,7,11,1,2,3,8,4,5,6,12,13/E:(1,2)/rA:25nCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;d7;s8;s8;s4s7;d5;d6;s1;s2;s3;s7;s9;s9;s9;s10;s10;s10;s11;s11;/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;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;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;1.4863,2.4339,0;1.9837,1.5664,0;
Duplicates	ChEBI35796
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35796.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35796.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35796.sdf