CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179695 (95642)

Formula C₁₆H₃₀O

MW 238.41

InChIKey VKZGZMNKJFNRAV-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 6.64

logP 5.4426

PSA 17.07

MR 78.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.67069

PM7_Total_Energy_ev -2666.55314

PM7_Electronic_Energy_ev -17854.80349

PM7_Dipole_Debye 2.68653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.03

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 352.34

PM7_COSMO_Volue_cubic_ang 359.56

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 10.03

PM7_Energy_Gap_ev 9.859

PM7_Global_Hardness_ev 4.9295

PM7_Global_Softness_ev 0.20286033066233897

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -1.232375

PM7_Electrophilicity_ev 2.638715919464449

OPENEYE_Name hexadec-1-en-3-one

SMILES C=CC(=O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)C=C

InChI 1/C16H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h4H,2-3,5-15H2,1H3

InChI_3D 1S/C16H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h4H,2-3,5-15H2,1H3

AuxInfo 1/0/N:4,1,6,2,8,10,12,14,16,15,13,11,9,7,5,3,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s3;s4;s5;s6;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;1.5,.866,0;2.5,12.866,0;2.5,.866,0;2.5,11.866,0;2.5,1.866,0;2.5,10.866,0;2.5,2.866,0;2.5,9.866,0;2.5,3.866,0;2.5,8.866,0;2.5,4.866,0;2.5,7.866,0;2.5,5.866,0;2.5,6.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3,12.866,0;2,12.866,0;2.5,13.366,0;3,.866,0;2.5,.366,0;2,11.866,0;3,11.866,0;3,1.866,0;2,1.866,0;2,10.866,0;3,10.866,0;3,2.866,0;2,2.866,0;2,9.866,0;3,9.866,0;3,3.866,0;2,3.866,0;2,8.866,0;3,8.866,0;3,4.866,0;2,4.866,0;2,7.866,0;3,7.866,0;3,5.866,0;2,5.866,0;2,6.866,0;3,6.866,0;

Duplicates ChEBI179695

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179695.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179695.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179695.sdf

Formula	C₁₆H₃₀O
MW	238.41
InChIKey	VKZGZMNKJFNRAV-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	6.64
logP	5.4426
PSA	17.07
MR	78.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.67069
PM7_Total_Energy_ev	-2666.55314
PM7_Electronic_Energy_ev	-17854.80349
PM7_Dipole_Debye	2.68653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.03
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	352.34
PM7_COSMO_Volue_cubic_ang	359.56
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	10.03
PM7_Energy_Gap_ev	9.859
PM7_Global_Hardness_ev	4.9295
PM7_Global_Softness_ev	0.20286033066233897
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-1.232375
PM7_Electrophilicity_ev	2.638715919464449
OPENEYE_Name	hexadec-1-en-3-one
SMILES	C=CC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)C=C
InChI	1/C16H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h4H,2-3,5-15H2,1H3
InChI_3D	1S/C16H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h4H,2-3,5-15H2,1H3
AuxInfo	1/0/N:4,1,6,2,8,10,12,14,16,15,13,11,9,7,5,3,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s3;s4;s5;s6;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;1.5,.866,0;2.5,12.866,0;2.5,.866,0;2.5,11.866,0;2.5,1.866,0;2.5,10.866,0;2.5,2.866,0;2.5,9.866,0;2.5,3.866,0;2.5,8.866,0;2.5,4.866,0;2.5,7.866,0;2.5,5.866,0;2.5,6.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3,12.866,0;2,12.866,0;2.5,13.366,0;3,.866,0;2.5,.366,0;2,11.866,0;3,11.866,0;3,1.866,0;2,1.866,0;2,10.866,0;3,10.866,0;3,2.866,0;2,2.866,0;2,9.866,0;3,9.866,0;3,3.866,0;2,3.866,0;2,8.866,0;3,8.866,0;3,4.866,0;2,4.866,0;2,7.866,0;3,7.866,0;3,5.866,0;2,5.866,0;2,6.866,0;3,6.866,0;
Duplicates	ChEBI179695
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179695.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179695.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179695.sdf