CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179682 (95637)

Formula C₁₆H₃₀O

MW 238.41

InChIKey BLJFSPZWKBTYHR-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 17

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 5.78

logP 5.4426

PSA 17.07

MR 78.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.71785

PM7_Total_Energy_ev -2666.41461

PM7_Electronic_Energy_ev -18083.94875

PM7_Dipole_Debye 2.98519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.673

PM7_LUMO_Energy_ev 0.611

PM7_COSMO_Area_square_ang 352.21

PM7_COSMO_Volue_cubic_ang 362.41

PM7_Electron_Affinity_ev -0.611

PM7_Ionization_Energy_ev 9.673

PM7_Energy_Gap_ev 10.284

PM7_Global_Hardness_ev 5.142

PM7_Global_Softness_ev 0.19447685725398678

PM7_Chemical_Potential_ev -4.531

PM7_Electronigativity_ev 4.531

PM7_Back_Donation_Energy_ev -1.2855

PM7_Electrophilicity_ev 1.9963011474134578

OPENEYE_Name (~{Z})-hexadec-7-enal

SMILES C(=CCCCCCCCC)CCCCCC=O

Canonical_SMILES CCCCCCCC/C=CCCCCCC=O

InChI 1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10,16H,2-8,11-15H2,1H3

InChI_3D 1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10,16H,2-8,11-15H2,1H3/b10-9-

AuxInfo 1/0/N:4,8,12,15,16,14,10,6,2,1,5,9,13,11,7,3,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10;s12;s14s15;d3;s1;s2;s3;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:;-.5,-.866,0;-3,5.1962,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,4.3301,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,3.4641,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-2.5,6.0622,0;.5,0,0;-.25,-1.299,0;-3.5,5.1962,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;

Duplicates ChEBI179682;ChEBI179686

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179682.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179682.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179682.sdf

Formula	C₁₆H₃₀O
MW	238.41
InChIKey	BLJFSPZWKBTYHR-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	17
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	5.78
logP	5.4426
PSA	17.07
MR	78.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.71785
PM7_Total_Energy_ev	-2666.41461
PM7_Electronic_Energy_ev	-18083.94875
PM7_Dipole_Debye	2.98519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.673
PM7_LUMO_Energy_ev	0.611
PM7_COSMO_Area_square_ang	352.21
PM7_COSMO_Volue_cubic_ang	362.41
PM7_Electron_Affinity_ev	-0.611
PM7_Ionization_Energy_ev	9.673
PM7_Energy_Gap_ev	10.284
PM7_Global_Hardness_ev	5.142
PM7_Global_Softness_ev	0.19447685725398678
PM7_Chemical_Potential_ev	-4.531
PM7_Electronigativity_ev	4.531
PM7_Back_Donation_Energy_ev	-1.2855
PM7_Electrophilicity_ev	1.9963011474134578
OPENEYE_Name	(~{Z})-hexadec-7-enal
SMILES	C(=CCCCCCCCC)CCCCCC=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCC=O
InChI	1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10,16H,2-8,11-15H2,1H3
InChI_3D	1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10,16H,2-8,11-15H2,1H3/b10-9-
AuxInfo	1/0/N:4,8,12,15,16,14,10,6,2,1,5,9,13,11,7,3,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10;s12;s14s15;d3;s1;s2;s3;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:;-.5,-.866,0;-3,5.1962,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,4.3301,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,3.4641,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-2.5,6.0622,0;.5,0,0;-.25,-1.299,0;-3.5,5.1962,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;
Duplicates	ChEBI179682;ChEBI179686
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179682.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179682.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179682.sdf