CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36812 (11971)

Formula C₁₁H₁₄O

MW 162.23

InChIKey XKGLSKVNOSHTAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.0595

PSA 17.07

MR 51.0575

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.65687

PM7_Total_Energy_ev -1835.521

PM7_Electronic_Energy_ev -10115.0561

PM7_Dipole_Debye 3.00299

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.059

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 218.44

PM7_COSMO_Volue_cubic_ang 222.27

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 10.059

PM7_Energy_Gap_ev 9.474

PM7_Global_Hardness_ev 4.737

PM7_Global_Softness_ev 0.21110407430863415

PM7_Chemical_Potential_ev -5.322

PM7_Electronigativity_ev 5.322

PM7_Back_Donation_Energy_ev -1.18425

PM7_Electrophilicity_ev 2.989622545915136

OPENEYE_Name 1-phenylpentan-1-one

SMILES c1ccc(cc1)C(=O)CCCC

Canonical_SMILES CCCCC(=O)c1ccccc1

InChI 1/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

InChI_3D 1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

AuxInfo 1/0/N:8,10,11,1,2,3,4,5,9,6,7,12/E:(5,6)(7,8)/rA:26nCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7;s8;s9s10;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-3.4641,5.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-3.8971,5.2604,0;-.616,3.9434,0;-1.116,3.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;

Duplicates ChEBI36812

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36812.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36812.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36812.sdf

Formula	C₁₁H₁₄O
MW	162.23
InChIKey	XKGLSKVNOSHTAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.0595
PSA	17.07
MR	51.0575
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.65687
PM7_Total_Energy_ev	-1835.521
PM7_Electronic_Energy_ev	-10115.0561
PM7_Dipole_Debye	3.00299
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.059
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	218.44
PM7_COSMO_Volue_cubic_ang	222.27
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	10.059
PM7_Energy_Gap_ev	9.474
PM7_Global_Hardness_ev	4.737
PM7_Global_Softness_ev	0.21110407430863415
PM7_Chemical_Potential_ev	-5.322
PM7_Electronigativity_ev	5.322
PM7_Back_Donation_Energy_ev	-1.18425
PM7_Electrophilicity_ev	2.989622545915136
OPENEYE_Name	1-phenylpentan-1-one
SMILES	c1ccc(cc1)C(=O)CCCC
Canonical_SMILES	CCCCC(=O)c1ccccc1
InChI	1/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChI_3D	1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
AuxInfo	1/0/N:8,10,11,1,2,3,4,5,9,6,7,12/E:(5,6)(7,8)/rA:26nCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7;s8;s9s10;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-3.4641,5.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-3.8971,5.2604,0;-.616,3.9434,0;-1.116,3.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;
Duplicates	ChEBI36812
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36812.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36812.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36812.sdf