CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191924 (105641)

Formula C₁₅H₂₈O

MW 224.39

InChIKey USROZSBBFMADSY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 12

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 5.33

logP 5.0525

PSA 17.07

MR 73.945

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.6141

PM7_Total_Energy_ev -2516.68623

PM7_Electronic_Energy_ev -16234.63668

PM7_Dipole_Debye 2.95061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.968

PM7_LUMO_Energy_ev 0.866

PM7_COSMO_Area_square_ang 334.19

PM7_COSMO_Volue_cubic_ang 340.64

PM7_Electron_Affinity_ev -0.866

PM7_Ionization_Energy_ev 9.968

PM7_Energy_Gap_ev 10.834

PM7_Global_Hardness_ev 5.417

PM7_Global_Softness_ev 0.1846040243677312

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -1.35425

PM7_Electrophilicity_ev 1.911722447849363

OPENEYE_Name pentadec-14-en-3-one

SMILES C=CCCCCCCCCCCC(=O)CC

Canonical_SMILES C=CCCCCCCCCCCC(=O)CC

InChI 1/C15H28O/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)4-2/h3H,1,4-14H2,2H3

InChI_3D 1S/C15H28O/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)4-2/h3H,1,4-14H2,2H3

AuxInfo 1/0/N:1,4,2,6,5,8,10,12,14,15,13,11,9,7,3,16/rA:44nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3s4;s3;s5;s7;s8;s9;s10;s11;s12;s13s14;d3;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;1,0,0;6.5,9.5263,0;8.5,9.5263,0;1.5,.866,0;7.5,9.5263,0;6,8.6603,0;2,1.7321,0;5.5,7.7942,0;2.5,2.5981,0;5,6.9282,0;3,3.4641,0;4.5,6.0622,0;3.5,4.3301,0;4,5.1962,0;6,10.3923,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;8.5,10.0263,0;8.5,9.0263,0;9,9.5263,0;1.067,1.116,0;1.933,.616,0;7.5,10.0263,0;7.5,9.0263,0;6.433,8.4103,0;5.567,8.9103,0;1.567,1.9821,0;2.433,1.4821,0;5.933,7.5442,0;5.067,8.0442,0;2.067,2.8481,0;2.933,2.3481,0;5.433,6.6782,0;4.567,7.1782,0;2.567,3.7141,0;3.433,3.2141,0;4.933,5.8122,0;4.067,6.3122,0;3.067,4.5801,0;3.933,4.0801,0;4.433,4.9462,0;3.567,5.4462,0;

Duplicates ChEBI191924

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191924.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191924.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191924.sdf

Formula	C₁₅H₂₈O
MW	224.39
InChIKey	USROZSBBFMADSY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	12
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	5.33
logP	5.0525
PSA	17.07
MR	73.945
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.6141
PM7_Total_Energy_ev	-2516.68623
PM7_Electronic_Energy_ev	-16234.63668
PM7_Dipole_Debye	2.95061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.968
PM7_LUMO_Energy_ev	0.866
PM7_COSMO_Area_square_ang	334.19
PM7_COSMO_Volue_cubic_ang	340.64
PM7_Electron_Affinity_ev	-0.866
PM7_Ionization_Energy_ev	9.968
PM7_Energy_Gap_ev	10.834
PM7_Global_Hardness_ev	5.417
PM7_Global_Softness_ev	0.1846040243677312
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-1.35425
PM7_Electrophilicity_ev	1.911722447849363
OPENEYE_Name	pentadec-14-en-3-one
SMILES	C=CCCCCCCCCCCC(=O)CC
Canonical_SMILES	C=CCCCCCCCCCCC(=O)CC
InChI	1/C15H28O/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)4-2/h3H,1,4-14H2,2H3
InChI_3D	1S/C15H28O/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)4-2/h3H,1,4-14H2,2H3
AuxInfo	1/0/N:1,4,2,6,5,8,10,12,14,15,13,11,9,7,3,16/rA:44nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3s4;s3;s5;s7;s8;s9;s10;s11;s12;s13s14;d3;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;1,0,0;6.5,9.5263,0;8.5,9.5263,0;1.5,.866,0;7.5,9.5263,0;6,8.6603,0;2,1.7321,0;5.5,7.7942,0;2.5,2.5981,0;5,6.9282,0;3,3.4641,0;4.5,6.0622,0;3.5,4.3301,0;4,5.1962,0;6,10.3923,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;8.5,10.0263,0;8.5,9.0263,0;9,9.5263,0;1.067,1.116,0;1.933,.616,0;7.5,10.0263,0;7.5,9.0263,0;6.433,8.4103,0;5.567,8.9103,0;1.567,1.9821,0;2.433,1.4821,0;5.933,7.5442,0;5.067,8.0442,0;2.067,2.8481,0;2.933,2.3481,0;5.433,6.6782,0;4.567,7.1782,0;2.567,3.7141,0;3.433,3.2141,0;4.933,5.8122,0;4.067,6.3122,0;3.067,4.5801,0;3.933,4.0801,0;4.433,4.9462,0;3.567,5.4462,0;
Duplicates	ChEBI191924
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191924.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191924.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191924.sdf