CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179694 (95641)

Formula C₁₆H₃₀O

MW 238.41

InChIKey LBQYBCGTGMIEJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 13

Unbranched_Chain 13

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 5.82

logP 5.4426

PSA 17.07

MR 78.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.60407

PM7_Total_Energy_ev -2666.64673

PM7_Electronic_Energy_ev -17643.44967

PM7_Dipole_Debye 3.14821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.967

PM7_LUMO_Energy_ev 0.868

PM7_COSMO_Area_square_ang 354.1

PM7_COSMO_Volue_cubic_ang 362.77

PM7_Electron_Affinity_ev -0.868

PM7_Ionization_Energy_ev 9.967

PM7_Energy_Gap_ev 10.835

PM7_Global_Hardness_ev 5.4175

PM7_Global_Softness_ev 0.18458698661744347

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.354375

PM7_Electrophilicity_ev 1.9102861329026304

OPENEYE_Name hexadec-15-en-3-one

SMILES C=CCCCCCCCCCCCC(=O)CC

Canonical_SMILES C=CCCCCCCCCCCCC(=O)CC

InChI 1/C16H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h3H,1,4-15H2,2H3

InChI_3D 1S/C16H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h3H,1,4-15H2,2H3

AuxInfo 1/0/N:1,4,2,6,5,8,10,12,14,16,15,13,11,9,7,3,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3s4;s3;s5;s7;s8;s9;s10;s11;s12;s13;s14s15;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;/rC:;1,0,0;7,10.3923,0;9,10.3923,0;1.5,.866,0;8,10.3923,0;6.5,9.5263,0;2,1.7321,0;6,8.6603,0;2.5,2.5981,0;5.5,7.7942,0;3,3.4641,0;5,6.9282,0;3.5,4.3301,0;4.5,6.0622,0;4,5.1962,0;6.5,11.2583,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;9,10.8923,0;9,9.8923,0;9.5,10.3923,0;1.067,1.116,0;1.933,.616,0;8,10.8923,0;8,9.8923,0;6.933,9.2763,0;6.067,9.7763,0;1.567,1.9821,0;2.433,1.4821,0;6.433,8.4103,0;5.567,8.9103,0;2.067,2.8481,0;2.933,2.3481,0;5.933,7.5442,0;5.067,8.0442,0;2.567,3.7141,0;3.433,3.2141,0;5.433,6.6782,0;4.567,7.1782,0;3.067,4.5801,0;3.933,4.0801,0;4.933,5.8122,0;4.067,6.3122,0;3.567,5.4462,0;4.433,4.9462,0;

Duplicates ChEBI179694

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179694.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179694.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179694.sdf

Formula	C₁₆H₃₀O
MW	238.41
InChIKey	LBQYBCGTGMIEJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	13
Unbranched_Chain	13
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	5.82
logP	5.4426
PSA	17.07
MR	78.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.60407
PM7_Total_Energy_ev	-2666.64673
PM7_Electronic_Energy_ev	-17643.44967
PM7_Dipole_Debye	3.14821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.967
PM7_LUMO_Energy_ev	0.868
PM7_COSMO_Area_square_ang	354.1
PM7_COSMO_Volue_cubic_ang	362.77
PM7_Electron_Affinity_ev	-0.868
PM7_Ionization_Energy_ev	9.967
PM7_Energy_Gap_ev	10.835
PM7_Global_Hardness_ev	5.4175
PM7_Global_Softness_ev	0.18458698661744347
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.354375
PM7_Electrophilicity_ev	1.9102861329026304
OPENEYE_Name	hexadec-15-en-3-one
SMILES	C=CCCCCCCCCCCCC(=O)CC
Canonical_SMILES	C=CCCCCCCCCCCCC(=O)CC
InChI	1/C16H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h3H,1,4-15H2,2H3
InChI_3D	1S/C16H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h3H,1,4-15H2,2H3
AuxInfo	1/0/N:1,4,2,6,5,8,10,12,14,16,15,13,11,9,7,3,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3s4;s3;s5;s7;s8;s9;s10;s11;s12;s13;s14s15;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;/rC:;1,0,0;7,10.3923,0;9,10.3923,0;1.5,.866,0;8,10.3923,0;6.5,9.5263,0;2,1.7321,0;6,8.6603,0;2.5,2.5981,0;5.5,7.7942,0;3,3.4641,0;5,6.9282,0;3.5,4.3301,0;4.5,6.0622,0;4,5.1962,0;6.5,11.2583,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;9,10.8923,0;9,9.8923,0;9.5,10.3923,0;1.067,1.116,0;1.933,.616,0;8,10.8923,0;8,9.8923,0;6.933,9.2763,0;6.067,9.7763,0;1.567,1.9821,0;2.433,1.4821,0;6.433,8.4103,0;5.567,8.9103,0;2.067,2.8481,0;2.933,2.3481,0;5.933,7.5442,0;5.067,8.0442,0;2.567,3.7141,0;3.433,3.2141,0;5.433,6.6782,0;4.567,7.1782,0;3.067,4.5801,0;3.933,4.0801,0;4.933,5.8122,0;4.067,6.3122,0;3.567,5.4462,0;4.433,4.9462,0;
Duplicates	ChEBI179694
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179694.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179694.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179694.sdf