CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178219 (94356)

Formula C₂₀H₂₂O₄

MW 326.39

InChIKey ROEMBGXPFRKXKV-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 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 4.2583

PSA 66.76

MR 95.2225

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.8825

PM7_Total_Energy_ev -3934.65102

PM7_Electronic_Energy_ev -28337.77771

PM7_Dipole_Debye 6.90357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 374.72

PM7_COSMO_Volue_cubic_ang 403.52

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 9.02

PM7_Global_Hardness_ev 4.51

PM7_Global_Softness_ev 0.22172949002217296

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -1.1275

PM7_Electrophilicity_ev 2.6586041019955653

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

SMILES c1ccc(cc1)CCC(=O)c2c(cc(cc2O)OCC=C(C)C)O

Canonical_SMILES CC(=CCOc1cc(O)c(c(c1)O)C(=O)CCc1ccccc1)C

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

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

AuxInfo 1/0/N:16,17,1,2,3,4,5,18,20,13,19,6,7,15,9,10,14,11,12,8,21,22,23,24/E:(1,2)(4,5)(6,7)(12,13)(18,19)(22,23)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;s8;d13;s15;s15;s9;s13;s14s18;d14;s11;s12;s10s19;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6011,5.5052,0;1.738,7.0104,0;.866,5.5104,0;0,2.0104,0;2.607,6.5052,0;1.7351,5.0052,0;.8631,6.5155,0;5.2028,5.9938,0;0,5.0104,0;6.0711,6.49,0;6.9349,5.9862,0;6.0755,7.49,0;0,3.0104,0;4.339,6.4976,0;0,4.0104,0;-.866,5.5104,0;1.7336,4.0052,0;-.0015,7.0181,0;3.4752,7.0014,0;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;1.7409,7.5104,0;5.2006,5.4938,0;6.683,5.5543,0;7.1868,6.4181,0;7.3668,5.7343,0;6.5755,7.4878,0;5.5755,7.4922,0;6.0777,7.99,0;-.5,3.0104,0;.5,3.0104,0;4.5909,6.9295,0;4.0871,6.0657,0;.5,4.0104,0;-.5,4.0104,0;2.1662,3.7546,0;0,7.5181,0;

Duplicates ChEBI178219

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178219.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178219.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178219.sdf

Formula	C₂₀H₂₂O₄
MW	326.39
InChIKey	ROEMBGXPFRKXKV-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	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	4.2583
PSA	66.76
MR	95.2225
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.8825
PM7_Total_Energy_ev	-3934.65102
PM7_Electronic_Energy_ev	-28337.77771
PM7_Dipole_Debye	6.90357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	374.72
PM7_COSMO_Volue_cubic_ang	403.52
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	9.02
PM7_Global_Hardness_ev	4.51
PM7_Global_Softness_ev	0.22172949002217296
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-1.1275
PM7_Electrophilicity_ev	2.6586041019955653
OPENEYE_Name	1-[2,6-dihydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c(cc(cc2O)OCC=C(C)C)O
Canonical_SMILES	CC(=CCOc1cc(O)c(c(c1)O)C(=O)CCc1ccccc1)C
InChI	1/C20H22O4/c1-14(2)10-11-24-16-12-18(22)20(19(23)13-16)17(21)9-8-15-6-4-3-5-7-15/h3-7,10,12-13,22-23H,8-9,11H2,1-2H3
InChI_3D	1S/C20H22O4/c1-14(2)10-11-24-16-12-18(22)20(19(23)13-16)17(21)9-8-15-6-4-3-5-7-15/h3-7,10,12-13,22-23H,8-9,11H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,18,20,13,19,6,7,15,9,10,14,11,12,8,21,22,23,24/E:(1,2)(4,5)(6,7)(12,13)(18,19)(22,23)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;s8;d13;s15;s15;s9;s13;s14s18;d14;s11;s12;s10s19;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6011,5.5052,0;1.738,7.0104,0;.866,5.5104,0;0,2.0104,0;2.607,6.5052,0;1.7351,5.0052,0;.8631,6.5155,0;5.2028,5.9938,0;0,5.0104,0;6.0711,6.49,0;6.9349,5.9862,0;6.0755,7.49,0;0,3.0104,0;4.339,6.4976,0;0,4.0104,0;-.866,5.5104,0;1.7336,4.0052,0;-.0015,7.0181,0;3.4752,7.0014,0;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;1.7409,7.5104,0;5.2006,5.4938,0;6.683,5.5543,0;7.1868,6.4181,0;7.3668,5.7343,0;6.5755,7.4878,0;5.5755,7.4922,0;6.0777,7.99,0;-.5,3.0104,0;.5,3.0104,0;4.5909,6.9295,0;4.0871,6.0657,0;.5,4.0104,0;-.5,4.0104,0;2.1662,3.7546,0;0,7.5181,0;
Duplicates	ChEBI178219
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178219.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178219.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178219.sdf