CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192859 (106370)

Formula C₁₇H₃₀

MW 234.42

InChIKey WROSSQPPNOJBLO-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 17

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 7.3

logP 6.2057

PSA 0

MR 82.411

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.21743

PM7_Total_Energy_ev -2492.95357

PM7_Electronic_Energy_ev -19107.71841

PM7_Dipole_Debye 0.40863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev 1.002

PM7_COSMO_Area_square_ang 319.05

PM7_COSMO_Volue_cubic_ang 376.75

PM7_Electron_Affinity_ev -1.002

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 10.622

PM7_Global_Hardness_ev 5.311

PM7_Global_Softness_ev 0.18828845791752966

PM7_Chemical_Potential_ev -4.309

PM7_Electronigativity_ev 4.309

PM7_Back_Donation_Energy_ev -1.32775

PM7_Electrophilicity_ev 1.7480211824515157

OPENEYE_Name (6~{Z},9~{Z})-heptadeca-1,6,9-triene

SMILES C=CCCCC=CCC=CCCCCCCC

Canonical_SMILES CCCCCCC/C=CC/C=CCCCC=C

InChI 1/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,11,13,16-17H,1,4-10,12,14-15H2,2H3

InChI_3D 1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,11,13,16-17H,1,4-10,12,14-15H2,2H3/b13-11-,17-16-

AuxInfo 1/0/N:1,7,2,12,9,15,13,17,10,16,5,14,3,11,8,6,4/rA:47nCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;w4;;s3s4;s2;s5;s6;s7;s9s10;s11;s12;s14;s15s16;s1;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;1,0,0;4,3.4641,0;5,5.1962,0;3,3.4641,0;6,5.1962,0;9.5,11.2583,0;4.5,4.3301,0;1.5,.866,0;2.5,2.5981,0;6.5,6.0622,0;9,10.3923,0;2,1.7321,0;7,6.9282,0;8.5,9.5263,0;7.5,7.7942,0;8,8.6603,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.25,3.0311,0;4.75,5.6292,0;2.75,3.8971,0;6.25,4.7631,0;9.067,11.5083,0;9.933,11.0083,0;9.75,11.6913,0;4.067,4.5801,0;4.933,4.0801,0;1.067,1.116,0;1.933,.616,0;2.933,2.3481,0;2.067,2.8481,0;6.067,6.3122,0;6.933,5.8122,0;9.433,10.1423,0;8.567,10.6423,0;1.567,1.9821,0;2.433,1.4821,0;6.567,7.1782,0;7.433,6.6782,0;8.933,9.2763,0;8.067,9.7763,0;7.067,8.0442,0;7.933,7.5442,0;8.433,8.4103,0;7.567,8.9103,0;

Duplicates ChEBI192859

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192859.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192859.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192859.sdf

Formula	C₁₇H₃₀
MW	234.42
InChIKey	WROSSQPPNOJBLO-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	17
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	7.3
logP	6.2057
PSA	0
MR	82.411
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.21743
PM7_Total_Energy_ev	-2492.95357
PM7_Electronic_Energy_ev	-19107.71841
PM7_Dipole_Debye	0.40863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	1.002
PM7_COSMO_Area_square_ang	319.05
PM7_COSMO_Volue_cubic_ang	376.75
PM7_Electron_Affinity_ev	-1.002
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	10.622
PM7_Global_Hardness_ev	5.311
PM7_Global_Softness_ev	0.18828845791752966
PM7_Chemical_Potential_ev	-4.309
PM7_Electronigativity_ev	4.309
PM7_Back_Donation_Energy_ev	-1.32775
PM7_Electrophilicity_ev	1.7480211824515157
OPENEYE_Name	(6~{Z},9~{Z})-heptadeca-1,6,9-triene
SMILES	C=CCCCC=CCC=CCCCCCCC
Canonical_SMILES	CCCCCCC/C=CC/C=CCCCC=C
InChI	1/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,11,13,16-17H,1,4-10,12,14-15H2,2H3
InChI_3D	1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,11,13,16-17H,1,4-10,12,14-15H2,2H3/b13-11-,17-16-
AuxInfo	1/0/N:1,7,2,12,9,15,13,17,10,16,5,14,3,11,8,6,4/rA:47nCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;w4;;s3s4;s2;s5;s6;s7;s9s10;s11;s12;s14;s15s16;s1;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;1,0,0;4,3.4641,0;5,5.1962,0;3,3.4641,0;6,5.1962,0;9.5,11.2583,0;4.5,4.3301,0;1.5,.866,0;2.5,2.5981,0;6.5,6.0622,0;9,10.3923,0;2,1.7321,0;7,6.9282,0;8.5,9.5263,0;7.5,7.7942,0;8,8.6603,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.25,3.0311,0;4.75,5.6292,0;2.75,3.8971,0;6.25,4.7631,0;9.067,11.5083,0;9.933,11.0083,0;9.75,11.6913,0;4.067,4.5801,0;4.933,4.0801,0;1.067,1.116,0;1.933,.616,0;2.933,2.3481,0;2.067,2.8481,0;6.067,6.3122,0;6.933,5.8122,0;9.433,10.1423,0;8.567,10.6423,0;1.567,1.9821,0;2.433,1.4821,0;6.567,7.1782,0;7.433,6.6782,0;8.933,9.2763,0;8.067,9.7763,0;7.067,8.0442,0;7.933,7.5442,0;8.433,8.4103,0;7.567,8.9103,0;
Duplicates	ChEBI192859
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192859.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192859.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192859.sdf