CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178218 (94355)

Formula C₂₀H₂₂O₄

MW 326.39

InChIKey PFRVXBMLBGFRRU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 4.1276

PSA 77.76

MR 95.7195

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.32661

PM7_Total_Energy_ev -3935.09826

PM7_Electronic_Energy_ev -29485.86792

PM7_Dipole_Debye 4.47357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -0.498

PM7_COSMO_Area_square_ang 363.03

PM7_COSMO_Volue_cubic_ang 403.13

PM7_Electron_Affinity_ev 0.498

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 8.804

PM7_Global_Hardness_ev 4.402

PM7_Global_Softness_ev 0.22716946842344388

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -1.1005

PM7_Electrophilicity_ev 2.727169468423444

OPENEYE_Name 3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one

SMILES c1ccc(cc1)CCC(=O)c2c(cc(c(c2O)CC=C(C)C)O)O

Canonical_SMILES CC(=CCc1c(O)cc(c(c1O)C(=O)CCc1ccccc1)O)C

InChI 1/C20H22O4/c1-13(2)8-10-15-17(22)12-18(23)19(20(15)24)16(21)11-9-14-6-4-3-5-7-14/h3-8,12,22-24H,9-11H2,1-2H3

InChI_3D 1S/C20H22O4/c1-13(2)8-10-15-17(22)12-18(23)19(20(15)24)16(21)11-9-14-6-4-3-5-7-14/h3-8,12,22-24H,9-11H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,13,19,18,20,6,15,8,9,14,11,10,7,12,21,23,22,24/E:(1,2)(4,5)(6,7)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;;s7;d13;s15;s15;s9s13;s8;s14s19;d14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6011,5.5052,0;.866,5.5104,0;0,2.0104,0;1.738,7.0104,0;1.7351,5.0052,0;2.607,6.5052,0;.8631,6.5155,0;1.7498,9.0104,0;0,5.0104,0;2.6187,9.5052,0;2.6246,10.5052,0;3.4818,9.0001,0;1.7439,8.0104,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;1.7336,4.0052,0;3.4752,7.0014,0;-.0015,7.0181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,5.2539,0;1.3182,9.2629,0;2.1246,10.5082,0;3.1246,10.5023,0;2.6276,11.0052,0;3.7343,9.4317,0;3.2292,8.5686,0;3.9133,8.7476,0;1.2439,8.0133,0;2.2438,8.0074,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;2.1662,3.7546,0;3.4774,7.5014,0;-.4352,6.7694,0;

Duplicates ChEBI178218

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178218.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178218.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178218.sdf

Formula	C₂₀H₂₂O₄
MW	326.39
InChIKey	PFRVXBMLBGFRRU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	4.1276
PSA	77.76
MR	95.7195
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.32661
PM7_Total_Energy_ev	-3935.09826
PM7_Electronic_Energy_ev	-29485.86792
PM7_Dipole_Debye	4.47357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-0.498
PM7_COSMO_Area_square_ang	363.03
PM7_COSMO_Volue_cubic_ang	403.13
PM7_Electron_Affinity_ev	0.498
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	8.804
PM7_Global_Hardness_ev	4.402
PM7_Global_Softness_ev	0.22716946842344388
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-1.1005
PM7_Electrophilicity_ev	2.727169468423444
OPENEYE_Name	3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c(cc(c(c2O)CC=C(C)C)O)O
Canonical_SMILES	CC(=CCc1c(O)cc(c(c1O)C(=O)CCc1ccccc1)O)C
InChI	1/C20H22O4/c1-13(2)8-10-15-17(22)12-18(23)19(20(15)24)16(21)11-9-14-6-4-3-5-7-14/h3-8,12,22-24H,9-11H2,1-2H3
InChI_3D	1S/C20H22O4/c1-13(2)8-10-15-17(22)12-18(23)19(20(15)24)16(21)11-9-14-6-4-3-5-7-14/h3-8,12,22-24H,9-11H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,13,19,18,20,6,15,8,9,14,11,10,7,12,21,23,22,24/E:(1,2)(4,5)(6,7)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;;s7;d13;s15;s15;s9s13;s8;s14s19;d14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6011,5.5052,0;.866,5.5104,0;0,2.0104,0;1.738,7.0104,0;1.7351,5.0052,0;2.607,6.5052,0;.8631,6.5155,0;1.7498,9.0104,0;0,5.0104,0;2.6187,9.5052,0;2.6246,10.5052,0;3.4818,9.0001,0;1.7439,8.0104,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;1.7336,4.0052,0;3.4752,7.0014,0;-.0015,7.0181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,5.2539,0;1.3182,9.2629,0;2.1246,10.5082,0;3.1246,10.5023,0;2.6276,11.0052,0;3.7343,9.4317,0;3.2292,8.5686,0;3.9133,8.7476,0;1.2439,8.0133,0;2.2438,8.0074,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;2.1662,3.7546,0;3.4774,7.5014,0;-.4352,6.7694,0;
Duplicates	ChEBI178218
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178218.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178218.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178218.sdf