CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179359 (95358)

Formula C₁₆H₃₂O

MW 240.43

InChIKey XCXKZBWAKKPFCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 13

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 6.54

logP 5.6666

PSA 17.07

MR 79.226

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.08139

PM7_Total_Energy_ev -2694.58185

PM7_Electronic_Energy_ev -18048.27903

PM7_Dipole_Debye 3.15136

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.097

PM7_LUMO_Energy_ev 0.816

PM7_COSMO_Area_square_ang 360.41

PM7_COSMO_Volue_cubic_ang 368.49

PM7_Electron_Affinity_ev -0.816

PM7_Ionization_Energy_ev 10.097

PM7_Energy_Gap_ev 10.913

PM7_Global_Hardness_ev 5.4565

PM7_Global_Softness_ev 0.18326766242096582

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -1.364125

PM7_Electrophilicity_ev 1.9732649363144874

OPENEYE_Name hexadecan-2-one

SMILES C(=O)(C)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)C

InChI 1/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3

InChI_3D 1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3

AuxInfo 1/0/N:3,2,5,7,9,11,13,15,16,14,12,10,8,6,4,1,17/rA:49nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;d1;s2;s2;s2;s3;s3;s3;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;/rC:;-.5,-.866,0;-7,12.1244,0;-.5,.866,0;-6.5,11.2583,0;-1,1.7321,0;-6,10.3923,0;-1.5,2.5981,0;-5.5,9.5263,0;-2,3.4641,0;-5,8.6603,0;-2.5,4.3301,0;-4.5,7.7942,0;-3,5.1962,0;-4,6.9282,0;-3.5,6.0622,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.933,.616,0;-.067,1.116,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;

Duplicates ChEBI179359

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179359.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179359.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179359.sdf

Formula	C₁₆H₃₂O
MW	240.43
InChIKey	XCXKZBWAKKPFCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	13
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	6.54
logP	5.6666
PSA	17.07
MR	79.226
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.08139
PM7_Total_Energy_ev	-2694.58185
PM7_Electronic_Energy_ev	-18048.27903
PM7_Dipole_Debye	3.15136
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.097
PM7_LUMO_Energy_ev	0.816
PM7_COSMO_Area_square_ang	360.41
PM7_COSMO_Volue_cubic_ang	368.49
PM7_Electron_Affinity_ev	-0.816
PM7_Ionization_Energy_ev	10.097
PM7_Energy_Gap_ev	10.913
PM7_Global_Hardness_ev	5.4565
PM7_Global_Softness_ev	0.18326766242096582
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-1.364125
PM7_Electrophilicity_ev	1.9732649363144874
OPENEYE_Name	hexadecan-2-one
SMILES	C(=O)(C)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)C
InChI	1/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3
InChI_3D	1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3
AuxInfo	1/0/N:3,2,5,7,9,11,13,15,16,14,12,10,8,6,4,1,17/rA:49nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;d1;s2;s2;s2;s3;s3;s3;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;/rC:;-.5,-.866,0;-7,12.1244,0;-.5,.866,0;-6.5,11.2583,0;-1,1.7321,0;-6,10.3923,0;-1.5,2.5981,0;-5.5,9.5263,0;-2,3.4641,0;-5,8.6603,0;-2.5,4.3301,0;-4.5,7.7942,0;-3,5.1962,0;-4,6.9282,0;-3.5,6.0622,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.933,.616,0;-.067,1.116,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;
Duplicates	ChEBI179359
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179359.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179359.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179359.sdf