CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36814 (11974)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey GMRYZTZQKPZDLK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.686

PSA 26.3

MR 56.9495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.58886

PM7_Total_Energy_ev -2280.19833

PM7_Electronic_Energy_ev -12931.76177

PM7_Dipole_Debye 1.51388

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.914

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 251.51

PM7_COSMO_Volue_cubic_ang 255.57

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 9.914

PM7_Energy_Gap_ev 9.292

PM7_Global_Hardness_ev 4.646

PM7_Global_Softness_ev 0.2152389151958674

PM7_Chemical_Potential_ev -5.268

PM7_Electronigativity_ev 5.268

PM7_Back_Donation_Energy_ev -1.1615

PM7_Electrophilicity_ev 2.986636246233319

OPENEYE_Name 5-methoxy-1-phenyl-pentan-1-one

SMILES c1ccc(cc1)C(=O)CCCCOC

Canonical_SMILES COCCCCC(=O)c1ccccc1

InChI 1/C12H16O2/c1-14-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3

InChI_3D 1S/C12H16O2/c1-14-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3

AuxInfo 1/0/N:8,1,2,3,10,11,4,5,9,12,6,7,13,14/E:(3,4)(7,8)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7;s9;s10;s11;d7;s8s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-5.1962,6.0104,0;-.866,3.5104,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-3.4641,5.0104,0;.866,3.5104,0;-4.3301,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.9462,6.4434,0;-5.4462,5.5774,0;-5.6292,6.2604,0;-.616,3.9434,0;-1.116,3.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;

Duplicates ChEBI36814

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36814.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36814.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36814.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	GMRYZTZQKPZDLK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.686
PSA	26.3
MR	56.9495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.58886
PM7_Total_Energy_ev	-2280.19833
PM7_Electronic_Energy_ev	-12931.76177
PM7_Dipole_Debye	1.51388
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.914
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	251.51
PM7_COSMO_Volue_cubic_ang	255.57
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	9.914
PM7_Energy_Gap_ev	9.292
PM7_Global_Hardness_ev	4.646
PM7_Global_Softness_ev	0.2152389151958674
PM7_Chemical_Potential_ev	-5.268
PM7_Electronigativity_ev	5.268
PM7_Back_Donation_Energy_ev	-1.1615
PM7_Electrophilicity_ev	2.986636246233319
OPENEYE_Name	5-methoxy-1-phenyl-pentan-1-one
SMILES	c1ccc(cc1)C(=O)CCCCOC
Canonical_SMILES	COCCCCC(=O)c1ccccc1
InChI	1/C12H16O2/c1-14-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
InChI_3D	1S/C12H16O2/c1-14-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
AuxInfo	1/0/N:8,1,2,3,10,11,4,5,9,12,6,7,13,14/E:(3,4)(7,8)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7;s9;s10;s11;d7;s8s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-5.1962,6.0104,0;-.866,3.5104,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-3.4641,5.0104,0;.866,3.5104,0;-4.3301,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.9462,6.4434,0;-5.4462,5.5774,0;-5.6292,6.2604,0;-.616,3.9434,0;-1.116,3.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;
Duplicates	ChEBI36814
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36814.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36814.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36814.sdf