CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187565 (101980)

Formula C₁₇H₃₂O

MW 252.44

InChIKey BJUAHDDPXUJMLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 14

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 6.32

logP 5.8327

PSA 17.07

MR 83.559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.60091

PM7_Total_Energy_ev -2816.60753

PM7_Electronic_Energy_ev -19076.0979

PM7_Dipole_Debye 2.95287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.965

PM7_LUMO_Energy_ev 0.868

PM7_COSMO_Area_square_ang 374.29

PM7_COSMO_Volue_cubic_ang 385.55

PM7_Electron_Affinity_ev -0.868

PM7_Ionization_Energy_ev 9.965

PM7_Energy_Gap_ev 10.833

PM7_Global_Hardness_ev 5.4165

PM7_Global_Softness_ev 0.18462106526354657

PM7_Chemical_Potential_ev -4.5485

PM7_Electronigativity_ev 4.5485

PM7_Back_Donation_Energy_ev -1.354125

PM7_Electrophilicity_ev 1.909798970737561

OPENEYE_Name heptadec-16-en-3-one

SMILES C=CCCCCCCCCCCCCC(=O)CC

Canonical_SMILES C=CCCCCCCCCCCCCC(=O)CC

InChI 1/C17H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3H,1,4-16H2,2H3

InChI_3D 1S/C17H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3H,1,4-16H2,2H3

AuxInfo 1/0/N:1,4,2,6,5,8,10,12,14,16,17,15,13,11,9,7,3,18/rA:50nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3s4;s3;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;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;s16;s16;s17;s17;/rC:;1,0,0;7.5,11.2583,0;9.5,11.2583,0;1.5,.866,0;8.5,11.2583,0;7,10.3923,0;2,1.7321,0;6.5,9.5263,0;2.5,2.5981,0;6,8.6603,0;3,3.4641,0;5.5,7.7942,0;3.5,4.3301,0;5,6.9282,0;4,5.1962,0;4.5,6.0622,0;7,12.1244,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;9.5,11.7583,0;9.5,10.7583,0;10,11.2583,0;1.067,1.116,0;1.933,.616,0;8.5,11.7583,0;8.5,10.7583,0;7.433,10.1423,0;6.567,10.6423,0;1.567,1.9821,0;2.433,1.4821,0;6.933,9.2763,0;6.067,9.7763,0;2.067,2.8481,0;2.933,2.3481,0;6.433,8.4103,0;5.567,8.9103,0;2.567,3.7141,0;3.433,3.2141,0;5.933,7.5442,0;5.067,8.0442,0;3.067,4.5801,0;3.933,4.0801,0;5.433,6.6782,0;4.567,7.1782,0;3.567,5.4462,0;4.433,4.9462,0;4.933,5.8122,0;4.067,6.3122,0;

Duplicates ChEBI187565

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187565.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187565.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187565.sdf

Formula	C₁₇H₃₂O
MW	252.44
InChIKey	BJUAHDDPXUJMLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	14
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	6.32
logP	5.8327
PSA	17.07
MR	83.559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.60091
PM7_Total_Energy_ev	-2816.60753
PM7_Electronic_Energy_ev	-19076.0979
PM7_Dipole_Debye	2.95287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.965
PM7_LUMO_Energy_ev	0.868
PM7_COSMO_Area_square_ang	374.29
PM7_COSMO_Volue_cubic_ang	385.55
PM7_Electron_Affinity_ev	-0.868
PM7_Ionization_Energy_ev	9.965
PM7_Energy_Gap_ev	10.833
PM7_Global_Hardness_ev	5.4165
PM7_Global_Softness_ev	0.18462106526354657
PM7_Chemical_Potential_ev	-4.5485
PM7_Electronigativity_ev	4.5485
PM7_Back_Donation_Energy_ev	-1.354125
PM7_Electrophilicity_ev	1.909798970737561
OPENEYE_Name	heptadec-16-en-3-one
SMILES	C=CCCCCCCCCCCCCC(=O)CC
Canonical_SMILES	C=CCCCCCCCCCCCCC(=O)CC
InChI	1/C17H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3H,1,4-16H2,2H3
InChI_3D	1S/C17H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3H,1,4-16H2,2H3
AuxInfo	1/0/N:1,4,2,6,5,8,10,12,14,16,17,15,13,11,9,7,3,18/rA:50nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3s4;s3;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;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;s16;s16;s17;s17;/rC:;1,0,0;7.5,11.2583,0;9.5,11.2583,0;1.5,.866,0;8.5,11.2583,0;7,10.3923,0;2,1.7321,0;6.5,9.5263,0;2.5,2.5981,0;6,8.6603,0;3,3.4641,0;5.5,7.7942,0;3.5,4.3301,0;5,6.9282,0;4,5.1962,0;4.5,6.0622,0;7,12.1244,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;9.5,11.7583,0;9.5,10.7583,0;10,11.2583,0;1.067,1.116,0;1.933,.616,0;8.5,11.7583,0;8.5,10.7583,0;7.433,10.1423,0;6.567,10.6423,0;1.567,1.9821,0;2.433,1.4821,0;6.933,9.2763,0;6.067,9.7763,0;2.067,2.8481,0;2.933,2.3481,0;6.433,8.4103,0;5.567,8.9103,0;2.567,3.7141,0;3.433,3.2141,0;5.933,7.5442,0;5.067,8.0442,0;3.067,4.5801,0;3.933,4.0801,0;5.433,6.6782,0;4.567,7.1782,0;3.567,5.4462,0;4.433,4.9462,0;4.933,5.8122,0;4.067,6.3122,0;
Duplicates	ChEBI187565
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187565.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187565.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187565.sdf