CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185940 (100520)

Formula C₂₀H₂₀O₃

MW 308.38

InChIKey CHWWSUSAPRACBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.5026

PSA 57.53

MR 94.0145

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.2769

PM7_Total_Energy_ev -3611.7927

PM7_Electronic_Energy_ev -25942.7914

PM7_Dipole_Debye 4.37229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 353.12

PM7_COSMO_Volue_cubic_ang 390.05

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 3.129780321859078

OPENEYE_Name (~{E})-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)c2ccc(c(c2O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccccc1)C

InChI 1/C20H20O3/c1-14(2)8-10-16-19(22)13-11-17(20(16)23)18(21)12-9-15-6-4-3-5-7-15/h3-9,11-13,22-23H,10H2,1-2H3

InChI_3D 1S/C20H20O3/c1-14(2)8-10-16-19(22)13-11-17(20(16)23)18(21)12-9-15-6-4-3-5-7-15/h3-9,11-13,22-23H,10H2,1-2H3/b12-9+

AuxInfo 1/0/N:18,19,1,2,3,4,5,15,13,20,6,14,7,17,8,10,9,16,11,12,21,22,23/E:(1,2)(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;s8;w13;;s9s14;d15;s17;s17;s10s15;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,6.0156,0;-2.5951,6.5157,0;0,2.0104,0;-1.7321,5.0104,0;-3.467,5.0155,0;-3.4641,6.0207,0;-2.601,4.5053,0;0,3.0104,0;-.866,3.5104,0;-5.205,4.0258,0;-.866,4.5104,0;-6.068,4.5309,0;-6.937,4.036,0;-6.0621,5.5308,0;-4.336,4.5206,0;0,5.0104,0;-4.3279,6.5245,0;-2.604,3.5053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2957,6.2649,0;-2.5936,7.0157,0;.433,3.2604,0;-1.299,3.2604,0;-5.2079,3.5258,0;-6.6895,3.6015,0;-7.1844,4.4705,0;-7.3715,3.7885,0;-6.5621,5.5338,0;-5.5621,5.5279,0;-6.0592,6.0308,0;-4.0886,4.0862,0;-4.5834,4.9551,0;-4.762,6.2764,0;-3.0377,3.2565,0;

Duplicates ChEBI185940

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185940.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185940.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185940.sdf

Formula	C₂₀H₂₀O₃
MW	308.38
InChIKey	CHWWSUSAPRACBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.5026
PSA	57.53
MR	94.0145
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.2769
PM7_Total_Energy_ev	-3611.7927
PM7_Electronic_Energy_ev	-25942.7914
PM7_Dipole_Debye	4.37229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	353.12
PM7_COSMO_Volue_cubic_ang	390.05
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	3.129780321859078
OPENEYE_Name	(~{E})-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2ccc(c(c2O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccccc1)C
InChI	1/C20H20O3/c1-14(2)8-10-16-19(22)13-11-17(20(16)23)18(21)12-9-15-6-4-3-5-7-15/h3-9,11-13,22-23H,10H2,1-2H3
InChI_3D	1S/C20H20O3/c1-14(2)8-10-16-19(22)13-11-17(20(16)23)18(21)12-9-15-6-4-3-5-7-15/h3-9,11-13,22-23H,10H2,1-2H3/b12-9+
AuxInfo	1/0/N:18,19,1,2,3,4,5,15,13,20,6,14,7,17,8,10,9,16,11,12,21,22,23/E:(1,2)(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;s8;w13;;s9s14;d15;s17;s17;s10s15;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,6.0156,0;-2.5951,6.5157,0;0,2.0104,0;-1.7321,5.0104,0;-3.467,5.0155,0;-3.4641,6.0207,0;-2.601,4.5053,0;0,3.0104,0;-.866,3.5104,0;-5.205,4.0258,0;-.866,4.5104,0;-6.068,4.5309,0;-6.937,4.036,0;-6.0621,5.5308,0;-4.336,4.5206,0;0,5.0104,0;-4.3279,6.5245,0;-2.604,3.5053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2957,6.2649,0;-2.5936,7.0157,0;.433,3.2604,0;-1.299,3.2604,0;-5.2079,3.5258,0;-6.6895,3.6015,0;-7.1844,4.4705,0;-7.3715,3.7885,0;-6.5621,5.5338,0;-5.5621,5.5279,0;-6.0592,6.0308,0;-4.0886,4.0862,0;-4.5834,4.9551,0;-4.762,6.2764,0;-3.0377,3.2565,0;
Duplicates	ChEBI185940
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185940.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185940.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185940.sdf