CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185140 (99802)

Formula C₁₇H₁₆O₄

MW 284.31

InChIKey LJEJBLOFFDLRIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 2.95

logP 2.5388

PSA 52.6

MR 78.512

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.79392

PM7_Total_Energy_ev -3482.07474

PM7_Electronic_Energy_ev -24413.7021

PM7_Dipole_Debye 1.34215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev -1.872

PM7_COSMO_Area_square_ang 309.2

PM7_COSMO_Volue_cubic_ang 344.36

PM7_Electron_Affinity_ev 1.872

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -5.7765

PM7_Electronigativity_ev 5.7765

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 4.273012197464464

OPENEYE_Name 2,3-dimethoxy-5-[(1~{R})-1-phenylallyl]-1,4-benzoquinone

SMILES c1ccc(cc1)C(C2=CC(=O)C(=C(C2=O)OC)OC)C=C

Canonical_SMILES C=C[C@@H](C1=CC(=O)C(=C(C1=O)OC)OC)c1ccccc1

InChI 1/C17H16O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h4-10,12H,1H2,2-3H3

InChI_3D 1S/C17H16O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h4-10,12H,1H2,2-3H3/t12-/m1/s1

AuxInfo 1/0/N:13,15,16,14,1,2,3,4,5,7,6,17,8,11,12,9,10,18,19,20,21/E:(6,7)(8,9)/rA:37cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s7s9;s8s10;;d13;;;s6s8s14;d11;d12;s9s15;s10s16;s1;s2;s3;s4;s5;s7;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.872,5.2604,0;0,4.7604,0;.0089,6.7655,0;-.8631,6.2655,0;.8721,6.2605,0;-.872,5.2604,0;-1.5,2.8944,0;-1,3.7604,0;-.8505,8.2693,0;-2.5951,6.2757,0;0,3.7604,0;1.7396,6.7579,0;-1.7395,4.763,0;.0133,7.7655,0;-1.7261,6.7706,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,5.0098,0;-1.25,2.4614,0;-2,2.8944,0;-1.25,4.1934,0;-1.1024,7.8374,0;-.5986,8.7012,0;-1.2824,8.5212,0;-2.3476,5.8412,0;-2.8425,6.7102,0;-3.0296,6.0283,0;.5,3.7604,0;

Duplicates ChEBI185140

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185140.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185140.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185140.sdf

Formula	C₁₇H₁₆O₄
MW	284.31
InChIKey	LJEJBLOFFDLRIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	2.95
logP	2.5388
PSA	52.6
MR	78.512
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.79392
PM7_Total_Energy_ev	-3482.07474
PM7_Electronic_Energy_ev	-24413.7021
PM7_Dipole_Debye	1.34215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	-1.872
PM7_COSMO_Area_square_ang	309.2
PM7_COSMO_Volue_cubic_ang	344.36
PM7_Electron_Affinity_ev	1.872
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-5.7765
PM7_Electronigativity_ev	5.7765
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	4.273012197464464
OPENEYE_Name	2,3-dimethoxy-5-[(1~{R})-1-phenylallyl]-1,4-benzoquinone
SMILES	c1ccc(cc1)C(C2=CC(=O)C(=C(C2=O)OC)OC)C=C
Canonical_SMILES	C=C[C@@H](C1=CC(=O)C(=C(C1=O)OC)OC)c1ccccc1
InChI	1/C17H16O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h4-10,12H,1H2,2-3H3
InChI_3D	1S/C17H16O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h4-10,12H,1H2,2-3H3/t12-/m1/s1
AuxInfo	1/0/N:13,15,16,14,1,2,3,4,5,7,6,17,8,11,12,9,10,18,19,20,21/E:(6,7)(8,9)/rA:37cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s7s9;s8s10;;d13;;;s6s8s14;d11;d12;s9s15;s10s16;s1;s2;s3;s4;s5;s7;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.872,5.2604,0;0,4.7604,0;.0089,6.7655,0;-.8631,6.2655,0;.8721,6.2605,0;-.872,5.2604,0;-1.5,2.8944,0;-1,3.7604,0;-.8505,8.2693,0;-2.5951,6.2757,0;0,3.7604,0;1.7396,6.7579,0;-1.7395,4.763,0;.0133,7.7655,0;-1.7261,6.7706,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,5.0098,0;-1.25,2.4614,0;-2,2.8944,0;-1.25,4.1934,0;-1.1024,7.8374,0;-.5986,8.7012,0;-1.2824,8.5212,0;-2.3476,5.8412,0;-2.8425,6.7102,0;-3.0296,6.0283,0;.5,3.7604,0;
Duplicates	ChEBI185140
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185140.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185140.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185140.sdf