CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189354 (103597)

Formula C₁₆H₂₄O

MW 232.36

InChIKey GARQDIVXKVBJFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 8

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 1

XLogP3 0

XLogP 5.44

logP 4.7922

PSA 17.07

MR 75.2515

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.52246

PM7_Total_Energy_ev -2585.56263

PM7_Electronic_Energy_ev -16988.12629

PM7_Dipole_Debye 3.73065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.766

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 317.91

PM7_COSMO_Volue_cubic_ang 331.21

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 9.766

PM7_Energy_Gap_ev 9.267

PM7_Global_Hardness_ev 4.6335

PM7_Global_Softness_ev 0.21581957483543757

PM7_Chemical_Potential_ev -5.1325

PM7_Electronigativity_ev 5.1325

PM7_Back_Donation_Energy_ev -1.158375

PM7_Electrophilicity_ev 2.8426196449767995

OPENEYE_Name 1-(4-octylphenyl)ethanone

SMILES c1cc(ccc1C(=O)C)CCCCCCCC

Canonical_SMILES CCCCCCCCc1ccc(cc1)C(=O)C

InChI 1/C16H24O/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)14(2)17/h10-13H,3-9H2,1-2H3

InChI_3D 1S/C16H24O/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)14(2)17/h10-13H,3-9H2,1-2H3

AuxInfo 1/0/N:9,8,11,13,15,16,14,12,10,3,4,1,2,7,6,5,17/E:(10,11)(12,13)/rA:41nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;;s6;s9;s10;s11;s12;s13;s14s15;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-7,3.0104,0;0,3.0104,0;-6,3.0104,0;-1,3.0104,0;-5,3.0104,0;-2,3.0104,0;-4,3.0104,0;-3,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-7,2.5104,0;-7,3.5104,0;-7.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-6,3.5104,0;-6,2.5104,0;-1,2.5104,0;-1,3.5104,0;-5,3.5104,0;-5,2.5104,0;-2,2.5104,0;-2,3.5104,0;-4,3.5104,0;-4,2.5104,0;-3,2.5104,0;-3,3.5104,0;

Duplicates ChEBI189354

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189354.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189354.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189354.sdf

Formula	C₁₆H₂₄O
MW	232.36
InChIKey	GARQDIVXKVBJFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	8
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	1
XLogP3	0
XLogP	5.44
logP	4.7922
PSA	17.07
MR	75.2515
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.52246
PM7_Total_Energy_ev	-2585.56263
PM7_Electronic_Energy_ev	-16988.12629
PM7_Dipole_Debye	3.73065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.766
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	317.91
PM7_COSMO_Volue_cubic_ang	331.21
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	9.766
PM7_Energy_Gap_ev	9.267
PM7_Global_Hardness_ev	4.6335
PM7_Global_Softness_ev	0.21581957483543757
PM7_Chemical_Potential_ev	-5.1325
PM7_Electronigativity_ev	5.1325
PM7_Back_Donation_Energy_ev	-1.158375
PM7_Electrophilicity_ev	2.8426196449767995
OPENEYE_Name	1-(4-octylphenyl)ethanone
SMILES	c1cc(ccc1C(=O)C)CCCCCCCC
Canonical_SMILES	CCCCCCCCc1ccc(cc1)C(=O)C
InChI	1/C16H24O/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)14(2)17/h10-13H,3-9H2,1-2H3
InChI_3D	1S/C16H24O/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)14(2)17/h10-13H,3-9H2,1-2H3
AuxInfo	1/0/N:9,8,11,13,15,16,14,12,10,3,4,1,2,7,6,5,17/E:(10,11)(12,13)/rA:41nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;;s6;s9;s10;s11;s12;s13;s14s15;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-7,3.0104,0;0,3.0104,0;-6,3.0104,0;-1,3.0104,0;-5,3.0104,0;-2,3.0104,0;-4,3.0104,0;-3,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-7,2.5104,0;-7,3.5104,0;-7.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-6,3.5104,0;-6,2.5104,0;-1,2.5104,0;-1,3.5104,0;-5,3.5104,0;-5,2.5104,0;-2,2.5104,0;-2,3.5104,0;-4,3.5104,0;-4,2.5104,0;-3,2.5104,0;-3,3.5104,0;
Duplicates	ChEBI189354
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189354.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189354.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189354.sdf