CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185689 (100288)

Formula C₁₈H₁₈O₄

MW 298.34

InChIKey JSBRVQBSSZUGDW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.2202

PSA 63.6

MR 84.3378

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.48089

PM7_Total_Energy_ev -3634.03344

PM7_Electronic_Energy_ev -25564.4889

PM7_Dipole_Debye 2.53043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 325.94

PM7_COSMO_Volue_cubic_ang 362.18

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -5.28

PM7_Electronigativity_ev 5.28

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 3.3685838569357176

OPENEYE_Name (2~{Z})-2-[(~{E})-1-hydroxy-3-phenyl-prop-2-enylidene]-5-methoxy-6,6-dimethyl-cyclohex-4-ene-1,3-dione

SMILES c1ccc(cc1)C=CC(=C2C(=O)C=C(C(C2=O)(C)C)OC)O

Canonical_SMILES COC1=CC(=O)/C(=C(C=Cc2ccccc2)/O)/C(=O)C1(C)C

InChI 1/C18H18O4/c1-18(2)15(22-3)11-14(20)16(17(18)21)13(19)10-9-12-7-5-4-6-8-12/h4-11,19H,1-3H3

InChI_3D 1S/C18H18O4/c1-18(2)15(22-3)11-14(20)16(17(18)21)13(19)10-9-12-7-5-4-6-8-12/h4-11,19H,1-3H3/b10-9+,16-13-

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,12,13,7,6,14,10,8,9,11,15,21,19,20,22/E:(1,2)(5,6)(7,8)/rA:40nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7s9;s9;s6;w12;w9s13;s8s11;s15;s15;;d10;d11;s14;s8s18;s1;s2;s3;s4;s5;s7;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5951,6.5157,0;-3.4641,6.0207,0;-1.7321,5.0104,0;-1.7291,6.0156,0;-2.601,4.5053,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-3.467,5.0155,0;-4.0769,3.3752,0;-5.1889,5.3279,0;-4.3235,7.5245,0;-.8623,6.5143,0;-2.604,3.5053,0;0,5.0104,0;-4.3279,6.5245,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5936,7.0157,0;.433,3.2604,0;-1.299,3.2604,0;-4.5455,3.5495,0;-3.6082,3.201,0;-4.2511,2.9066,0;-5.2782,4.8359,0;-5.0997,5.8198,0;-5.6809,5.4171,0;-3.8235,7.5223,0;-4.8235,7.5267,0;-4.3213,8.0245,0;0,5.5104,0;

Duplicates ChEBI185689

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185689.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185689.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185689.sdf

Formula	C₁₈H₁₈O₄
MW	298.34
InChIKey	JSBRVQBSSZUGDW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.2202
PSA	63.6
MR	84.3378
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.48089
PM7_Total_Energy_ev	-3634.03344
PM7_Electronic_Energy_ev	-25564.4889
PM7_Dipole_Debye	2.53043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	325.94
PM7_COSMO_Volue_cubic_ang	362.18
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-5.28
PM7_Electronigativity_ev	5.28
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	3.3685838569357176
OPENEYE_Name	(2~{Z})-2-[(~{E})-1-hydroxy-3-phenyl-prop-2-enylidene]-5-methoxy-6,6-dimethyl-cyclohex-4-ene-1,3-dione
SMILES	c1ccc(cc1)C=CC(=C2C(=O)C=C(C(C2=O)(C)C)OC)O
Canonical_SMILES	COC1=CC(=O)/C(=C(C=Cc2ccccc2)/O)/C(=O)C1(C)C
InChI	1/C18H18O4/c1-18(2)15(22-3)11-14(20)16(17(18)21)13(19)10-9-12-7-5-4-6-8-12/h4-11,19H,1-3H3
InChI_3D	1S/C18H18O4/c1-18(2)15(22-3)11-14(20)16(17(18)21)13(19)10-9-12-7-5-4-6-8-12/h4-11,19H,1-3H3/b10-9+,16-13-
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,12,13,7,6,14,10,8,9,11,15,21,19,20,22/E:(1,2)(5,6)(7,8)/rA:40nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7s9;s9;s6;w12;w9s13;s8s11;s15;s15;;d10;d11;s14;s8s18;s1;s2;s3;s4;s5;s7;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5951,6.5157,0;-3.4641,6.0207,0;-1.7321,5.0104,0;-1.7291,6.0156,0;-2.601,4.5053,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-3.467,5.0155,0;-4.0769,3.3752,0;-5.1889,5.3279,0;-4.3235,7.5245,0;-.8623,6.5143,0;-2.604,3.5053,0;0,5.0104,0;-4.3279,6.5245,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5936,7.0157,0;.433,3.2604,0;-1.299,3.2604,0;-4.5455,3.5495,0;-3.6082,3.201,0;-4.2511,2.9066,0;-5.2782,4.8359,0;-5.0997,5.8198,0;-5.6809,5.4171,0;-3.8235,7.5223,0;-4.8235,7.5267,0;-4.3213,8.0245,0;0,5.5104,0;
Duplicates	ChEBI185689
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185689.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185689.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185689.sdf