CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184460 (99172)

Formula C₁₇H₁₆O₅

MW 300.31

InChIKey XQFOJEJSFFKOCN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.2444

PSA 72.83

MR 80.535

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.07097

PM7_Total_Energy_ev -3777.49362

PM7_Electronic_Energy_ev -26473.7131

PM7_Dipole_Debye 1.54897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -1.899

PM7_COSMO_Area_square_ang 316.79

PM7_COSMO_Volue_cubic_ang 353.78

PM7_Electron_Affinity_ev 1.899

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 7.42

PM7_Global_Hardness_ev 3.71

PM7_Global_Softness_ev 0.2695417789757412

PM7_Chemical_Potential_ev -5.609

PM7_Electronigativity_ev 5.609

PM7_Back_Donation_Energy_ev -0.9275

PM7_Electrophilicity_ev 4.240010916442048

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

SMILES c1cc(ccc1C(C2=CC(=O)C(=C(C2=O)OC)OC)C=C)O

Canonical_SMILES C=C[C@@H](C1=CC(=O)C(=C(C1=O)OC)OC)c1ccc(cc1)O

InChI 1/C17H16O5/c1-4-12(10-5-7-11(18)8-6-10)13-9-14(19)16(21-2)17(22-3)15(13)20/h4-9,12,18H,1H2,2-3H3

InChI_3D 1S/C17H16O5/c1-4-12(10-5-7-11(18)8-6-10)13-9-14(19)16(21-2)17(22-3)15(13)20/h4-9,12,18H,1H2,2-3H3/t12-/m1/s1

AuxInfo 1/0/N:13,15,16,14,1,2,3,4,7,5,6,17,8,11,12,9,10,20,18,19,21,22/E:(5,6)(7,8)/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;d9;s7s9;s8s10;;d13;;;s5s8s14;d11;d12;s6;s9s15;s10s16;s1;s2;s3;s4;s7;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.872,-3.25,0;0,-2.75,0;.0089,-4.7551,0;-.8631,-4.2551,0;.8721,-4.2501,0;-.872,-3.25,0;-1.5,-.884,0;-1,-1.75,0;.8816,-6.2513,0;-1.7202,-5.7602,0;0,-1.75,0;1.7396,-4.7475,0;-1.7395,-2.7526,0;0,3.0104,0;.0133,-5.7551,0;-1.7261,-4.7602,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,-2.9994,0;-2,-.884,0;-1.25,-.451,0;-1.25,-2.183,0;1.1297,-5.8172,0;.6335,-6.6854,0;1.3157,-6.4994,0;-1.2202,-5.7572,0;-2.2202,-5.7631,0;-1.7173,-6.2602,0;.5,-1.75,0;-.433,3.2604,0;

Duplicates ChEBI184460

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184460.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184460.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184460.sdf

Formula	C₁₇H₁₆O₅
MW	300.31
InChIKey	XQFOJEJSFFKOCN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.2444
PSA	72.83
MR	80.535
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.07097
PM7_Total_Energy_ev	-3777.49362
PM7_Electronic_Energy_ev	-26473.7131
PM7_Dipole_Debye	1.54897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-1.899
PM7_COSMO_Area_square_ang	316.79
PM7_COSMO_Volue_cubic_ang	353.78
PM7_Electron_Affinity_ev	1.899
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	7.42
PM7_Global_Hardness_ev	3.71
PM7_Global_Softness_ev	0.2695417789757412
PM7_Chemical_Potential_ev	-5.609
PM7_Electronigativity_ev	5.609
PM7_Back_Donation_Energy_ev	-0.9275
PM7_Electrophilicity_ev	4.240010916442048
OPENEYE_Name	5-[(1~{R})-1-(4-hydroxyphenyl)allyl]-2,3-dimethoxy-1,4-benzoquinone
SMILES	c1cc(ccc1C(C2=CC(=O)C(=C(C2=O)OC)OC)C=C)O
Canonical_SMILES	C=C[C@@H](C1=CC(=O)C(=C(C1=O)OC)OC)c1ccc(cc1)O
InChI	1/C17H16O5/c1-4-12(10-5-7-11(18)8-6-10)13-9-14(19)16(21-2)17(22-3)15(13)20/h4-9,12,18H,1H2,2-3H3
InChI_3D	1S/C17H16O5/c1-4-12(10-5-7-11(18)8-6-10)13-9-14(19)16(21-2)17(22-3)15(13)20/h4-9,12,18H,1H2,2-3H3/t12-/m1/s1
AuxInfo	1/0/N:13,15,16,14,1,2,3,4,7,5,6,17,8,11,12,9,10,20,18,19,21,22/E:(5,6)(7,8)/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;d9;s7s9;s8s10;;d13;;;s5s8s14;d11;d12;s6;s9s15;s10s16;s1;s2;s3;s4;s7;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.872,-3.25,0;0,-2.75,0;.0089,-4.7551,0;-.8631,-4.2551,0;.8721,-4.2501,0;-.872,-3.25,0;-1.5,-.884,0;-1,-1.75,0;.8816,-6.2513,0;-1.7202,-5.7602,0;0,-1.75,0;1.7396,-4.7475,0;-1.7395,-2.7526,0;0,3.0104,0;.0133,-5.7551,0;-1.7261,-4.7602,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,-2.9994,0;-2,-.884,0;-1.25,-.451,0;-1.25,-2.183,0;1.1297,-5.8172,0;.6335,-6.6854,0;1.3157,-6.4994,0;-1.2202,-5.7572,0;-2.2202,-5.7631,0;-1.7173,-6.2602,0;.5,-1.75,0;-.433,3.2604,0;
Duplicates	ChEBI184460
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184460.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184460.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184460.sdf