CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180156 (96075)

Formula C₁₆H₁₆O₄

MW 272.3

InChIKey NZHVJQHIGVGIBI-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 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 1.53

logP 2.9273

PSA 77.76

MR 76.9655

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.46226

PM7_Total_Energy_ev -3362.84151

PM7_Electronic_Energy_ev -22265.39004

PM7_Dipole_Debye 3.69256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 297.61

PM7_COSMO_Volue_cubic_ang 322.18

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -4.983

PM7_Electronigativity_ev 4.983

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 2.8235488969752103

OPENEYE_Name 3-phenyl-1-(2,4,6-trihydroxy-3-methyl-phenyl)propan-1-one

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

Canonical_SMILES O=C(c1c(O)cc(c(c1O)C)O)CCc1ccccc1

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

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

AuxInfo 1/0/N:14,1,2,3,4,5,15,16,6,9,8,13,11,10,7,12,17,19,18,20/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s7;s9;s8;s13s15;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s18;s19;s20;/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;0,5.0104,0;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;1.2439,8.0133,0;2.2438,8.0074,0;1.7468,8.5104,0;-.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 ChEBI180156

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180156.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180156.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180156.sdf

Formula	C₁₆H₁₆O₄
MW	272.3
InChIKey	NZHVJQHIGVGIBI-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	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	1.53
logP	2.9273
PSA	77.76
MR	76.9655
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.46226
PM7_Total_Energy_ev	-3362.84151
PM7_Electronic_Energy_ev	-22265.39004
PM7_Dipole_Debye	3.69256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	297.61
PM7_COSMO_Volue_cubic_ang	322.18
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-4.983
PM7_Electronigativity_ev	4.983
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	2.8235488969752103
OPENEYE_Name	3-phenyl-1-(2,4,6-trihydroxy-3-methyl-phenyl)propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c(cc(c(c2O)C)O)O
Canonical_SMILES	O=C(c1c(O)cc(c(c1O)C)O)CCc1ccccc1
InChI	1/C16H16O4/c1-10-13(18)9-14(19)15(16(10)20)12(17)8-7-11-5-3-2-4-6-11/h2-6,9,18-20H,7-8H2,1H3
InChI_3D	1S/C16H16O4/c1-10-13(18)9-14(19)15(16(10)20)12(17)8-7-11-5-3-2-4-6-11/h2-6,9,18-20H,7-8H2,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,15,16,6,9,8,13,11,10,7,12,17,19,18,20/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s7;s9;s8;s13s15;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s18;s19;s20;/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;0,5.0104,0;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;1.2439,8.0133,0;2.2438,8.0074,0;1.7468,8.5104,0;-.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	ChEBI180156
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180156.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180156.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180156.sdf