CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180160 (96079)

Formula C₁₆H₁₆O₄

MW 272.3

InChIKey FYPYWIYWMVCNCS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

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 1.98

logP 2.9219

PSA 66.76

MR 76.4685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.64427

PM7_Total_Energy_ev -3362.14568

PM7_Electronic_Energy_ev -22376.30918

PM7_Dipole_Debye 5.00468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.587

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 300.34

PM7_COSMO_Volue_cubic_ang 325.6

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 9.587

PM7_Energy_Gap_ev 8.913

PM7_Global_Hardness_ev 4.4565

PM7_Global_Softness_ev 0.22439133849433412

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -1.114125

PM7_Electrophilicity_ev 2.953217799842926

OPENEYE_Name 1-(2,4-dihydroxy-6-methoxy-phenyl)-3-phenyl-propan-1-one

SMILES c1ccc(cc1)CCC(=O)c2c(cc(cc2OC)O)O

Canonical_SMILES COc1cc(O)cc(c1C(=O)CCc1ccccc1)O

InChI 1/C16H16O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-6,9-10,17,19H,7-8H2,1H3

InChI_3D 1S/C16H16O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-6,9-10,17,19H,7-8H2,1H3

AuxInfo 1/0/N:14,1,2,3,4,5,15,16,6,7,9,10,13,11,12,8,18,17,19,20/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s8;;s9;s13s15;d13;s10;s11;s12s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,7.0157,0;2.601,5.5155,0;.866,5.5104,0;0,2.0104,0;2.5981,6.5207,0;.8631,6.5156,0;1.735,5.0053,0;0,5.0104,0;2.6055,3.5078,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;3.4619,7.0245,0;-.0037,7.0143,0;1.738,4.0053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7276,7.5157,0;3.0355,5.2681,0;2.8542,3.9416,0;2.3567,3.0741,0;3.0392,3.2591,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;3.4597,7.5245,0;-.4364,6.7636,0;

Duplicates ChEBI180160

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180160.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180160.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180160.sdf

Formula	C₁₆H₁₆O₄
MW	272.3
InChIKey	FYPYWIYWMVCNCS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
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	1.98
logP	2.9219
PSA	66.76
MR	76.4685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.64427
PM7_Total_Energy_ev	-3362.14568
PM7_Electronic_Energy_ev	-22376.30918
PM7_Dipole_Debye	5.00468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.587
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	300.34
PM7_COSMO_Volue_cubic_ang	325.6
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	9.587
PM7_Energy_Gap_ev	8.913
PM7_Global_Hardness_ev	4.4565
PM7_Global_Softness_ev	0.22439133849433412
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-1.114125
PM7_Electrophilicity_ev	2.953217799842926
OPENEYE_Name	1-(2,4-dihydroxy-6-methoxy-phenyl)-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c(cc(cc2OC)O)O
Canonical_SMILES	COc1cc(O)cc(c1C(=O)CCc1ccccc1)O
InChI	1/C16H16O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-6,9-10,17,19H,7-8H2,1H3
InChI_3D	1S/C16H16O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-6,9-10,17,19H,7-8H2,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,15,16,6,7,9,10,13,11,12,8,18,17,19,20/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s8;;s9;s13s15;d13;s10;s11;s12s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,7.0157,0;2.601,5.5155,0;.866,5.5104,0;0,2.0104,0;2.5981,6.5207,0;.8631,6.5156,0;1.735,5.0053,0;0,5.0104,0;2.6055,3.5078,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;3.4619,7.0245,0;-.0037,7.0143,0;1.738,4.0053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7276,7.5157,0;3.0355,5.2681,0;2.8542,3.9416,0;2.3567,3.0741,0;3.0392,3.2591,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;3.4597,7.5245,0;-.4364,6.7636,0;
Duplicates	ChEBI180160
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180160.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180160.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180160.sdf