CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179693 (95640)

Formula C₁₆H₃₀O

MW 238.41

InChIKey VFBQBIBMXSKCFS-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 12

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 5.012

PSA 20.23

MR 79.2398

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.75345

PM7_Total_Energy_ev -2666.14344

PM7_Electronic_Energy_ev -20548.80953

PM7_Dipole_Debye 1.75687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev 1.287

PM7_COSMO_Area_square_ang 312.3

PM7_COSMO_Volue_cubic_ang 371.12

PM7_Electron_Affinity_ev -1.287

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 10.335

PM7_Global_Hardness_ev 5.1675

PM7_Global_Softness_ev 0.1935171746492501

PM7_Chemical_Potential_ev -3.8805

PM7_Electronigativity_ev 3.8805

PM7_Back_Donation_Energy_ev -1.291875

PM7_Electrophilicity_ev 1.457017924528302

OPENEYE_Name (5~{E})-10-propyltrideca-5,9-dien-1-ol

SMILES C(=CCCCCO)CCC=C(CCC)CCC

Canonical_SMILES CCCC(=CCC/C=C/CCCCO)CCC

InChI 1/C16H30O/c1-3-12-16(13-4-2)14-10-8-6-5-7-9-11-15-17/h5-6,14,17H,3-4,7-13,15H2,1-2H3

InChI_3D 1S/C16H30O/c1-3-12-16(13-4-2)14-10-8-6-5-7-9-11-15-17/h5-6,14,17H,3-4,7-13,15H2,1-2H3/b6-5+

AuxInfo 1/0/N:5,6,12,13,2,1,8,7,14,9,15,10,11,3,16,4,17/E:(1,2)(3,4)(12,13)/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;;;s1;s2;s3s7;s4;s4;s5s10;s6s11;s8;s14;s15;s16;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-.5,-.866,0;-1.5,2.5981,0;-1,3.4641,0;-2.5,6.0622,0;2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;-1.5,4.3301,0;0,3.4641,0;-2,5.1962,0;1,3.4641,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-2,2.5981,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.75,6.4952,0;2,2.9641,0;2,3.9641,0;2.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-.567,1.9821,0;-1.433,1.4821,0;-1.933,4.0801,0;-1.067,4.5801,0;0,2.9641,0;0,3.9641,0;-1.567,5.4462,0;-2.433,4.9462,0;1,3.9641,0;1,2.9641,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.5,-5.1962,0;

Duplicates ChEBI179693

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179693.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179693.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179693.sdf

Formula	C₁₆H₃₀O
MW	238.41
InChIKey	VFBQBIBMXSKCFS-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	12
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	5.012
PSA	20.23
MR	79.2398
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.75345
PM7_Total_Energy_ev	-2666.14344
PM7_Electronic_Energy_ev	-20548.80953
PM7_Dipole_Debye	1.75687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	1.287
PM7_COSMO_Area_square_ang	312.3
PM7_COSMO_Volue_cubic_ang	371.12
PM7_Electron_Affinity_ev	-1.287
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	10.335
PM7_Global_Hardness_ev	5.1675
PM7_Global_Softness_ev	0.1935171746492501
PM7_Chemical_Potential_ev	-3.8805
PM7_Electronigativity_ev	3.8805
PM7_Back_Donation_Energy_ev	-1.291875
PM7_Electrophilicity_ev	1.457017924528302
OPENEYE_Name	(5~{E})-10-propyltrideca-5,9-dien-1-ol
SMILES	C(=CCCCCO)CCC=C(CCC)CCC
Canonical_SMILES	CCCC(=CCC/C=C/CCCCO)CCC
InChI	1/C16H30O/c1-3-12-16(13-4-2)14-10-8-6-5-7-9-11-15-17/h5-6,14,17H,3-4,7-13,15H2,1-2H3
InChI_3D	1S/C16H30O/c1-3-12-16(13-4-2)14-10-8-6-5-7-9-11-15-17/h5-6,14,17H,3-4,7-13,15H2,1-2H3/b6-5+
AuxInfo	1/0/N:5,6,12,13,2,1,8,7,14,9,15,10,11,3,16,4,17/E:(1,2)(3,4)(12,13)/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;;;s1;s2;s3s7;s4;s4;s5s10;s6s11;s8;s14;s15;s16;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-.5,-.866,0;-1.5,2.5981,0;-1,3.4641,0;-2.5,6.0622,0;2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;-1.5,4.3301,0;0,3.4641,0;-2,5.1962,0;1,3.4641,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-2,2.5981,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.75,6.4952,0;2,2.9641,0;2,3.9641,0;2.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-.567,1.9821,0;-1.433,1.4821,0;-1.933,4.0801,0;-1.067,4.5801,0;0,2.9641,0;0,3.9641,0;-1.567,5.4462,0;-2.433,4.9462,0;1,3.9641,0;1,2.9641,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.5,-5.1962,0;
Duplicates	ChEBI179693
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179693.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179693.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179693.sdf