CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180159 (96078)

Formula C₁₆H₁₆O₄

MW 272.3

InChIKey RORZHTZYZDZJKG-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 1.64

logP 2.9219

PSA 66.76

MR 76.4685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.65952

PM7_Total_Energy_ev -3362.07397

PM7_Electronic_Energy_ev -21488.44858

PM7_Dipole_Debye 5.01861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 305.53

PM7_COSMO_Volue_cubic_ang 324.49

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.7095

PM7_Electronigativity_ev 4.7095

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.612721198020968

OPENEYE_Name 3-(2-hydroxy-4-methoxy-phenyl)-1-(4-hydroxyphenyl)propan-1-one

SMILES c1cc(ccc1C(=O)CCc2ccc(cc2O)OC)O

Canonical_SMILES COc1ccc(c(c1)O)CCC(=O)c1ccc(cc1)O

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

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

AuxInfo 1/0/N:14,1,2,3,15,4,5,6,16,7,8,9,10,11,13,12,18,17,19,20/E:(2,3)(6,7)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;;s9;s13s15;d13;s10;s12;s11s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;3.4671,-1.9948,0;-.8675,1.5027,0;.8675,1.5027,0;4.3332,-2.4948,0;3.47,-4,0;;2.5981,-2.5,0;0,2.0104,0;4.339,-3.4948,0;2.5951,-3.5051,0;0,-1,0;5.2117,-4.991,0;1.7321,-2,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;1.7306,-4.0077,0;5.2073,-3.991,0;-1.3001,.2469,0;1.3001,.2469,0;3.4664,-1.4948,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7655,-2.2435,0;3.473,-4.5,0;4.7117,-4.9932,0;5.7117,-4.9888,0;5.2139,-5.491,0;1.4821,-2.433,0;1.9821,-1.567,0;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;1.2968,-3.759,0;

Duplicates ChEBI180159

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180159.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180159.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180159.sdf

Formula	C₁₆H₁₆O₄
MW	272.3
InChIKey	RORZHTZYZDZJKG-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	1.64
logP	2.9219
PSA	66.76
MR	76.4685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.65952
PM7_Total_Energy_ev	-3362.07397
PM7_Electronic_Energy_ev	-21488.44858
PM7_Dipole_Debye	5.01861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	305.53
PM7_COSMO_Volue_cubic_ang	324.49
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.7095
PM7_Electronigativity_ev	4.7095
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.612721198020968
OPENEYE_Name	3-(2-hydroxy-4-methoxy-phenyl)-1-(4-hydroxyphenyl)propan-1-one
SMILES	c1cc(ccc1C(=O)CCc2ccc(cc2O)OC)O
Canonical_SMILES	COc1ccc(c(c1)O)CCC(=O)c1ccc(cc1)O
InChI	1/C16H16O4/c1-20-14-8-4-12(16(19)10-14)5-9-15(18)11-2-6-13(17)7-3-11/h2-4,6-8,10,17,19H,5,9H2,1H3
InChI_3D	1S/C16H16O4/c1-20-14-8-4-12(16(19)10-14)5-9-15(18)11-2-6-13(17)7-3-11/h2-4,6-8,10,17,19H,5,9H2,1H3
AuxInfo	1/0/N:14,1,2,3,15,4,5,6,16,7,8,9,10,11,13,12,18,17,19,20/E:(2,3)(6,7)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;;s9;s13s15;d13;s10;s12;s11s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;3.4671,-1.9948,0;-.8675,1.5027,0;.8675,1.5027,0;4.3332,-2.4948,0;3.47,-4,0;;2.5981,-2.5,0;0,2.0104,0;4.339,-3.4948,0;2.5951,-3.5051,0;0,-1,0;5.2117,-4.991,0;1.7321,-2,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;1.7306,-4.0077,0;5.2073,-3.991,0;-1.3001,.2469,0;1.3001,.2469,0;3.4664,-1.4948,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7655,-2.2435,0;3.473,-4.5,0;4.7117,-4.9932,0;5.7117,-4.9888,0;5.2139,-5.491,0;1.4821,-2.433,0;1.9821,-1.567,0;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;1.2968,-3.759,0;
Duplicates	ChEBI180159
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180159.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180159.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180159.sdf