CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179415 (95412)

Formula C₁₉H₃₄

MW 262.48

InChIKey NGBDUKKBGSGZKF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 13

Unbranched_Chain 19

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 8.74

logP 6.9859

PSA 0

MR 92.025

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.27637

PM7_Total_Energy_ev -2793.06326

PM7_Electronic_Energy_ev -21835.65326

PM7_Dipole_Debye 0.56408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev 0.264

PM7_COSMO_Area_square_ang 373.32

PM7_COSMO_Volue_cubic_ang 417.34

PM7_Electron_Affinity_ev -0.264

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 9.179

PM7_Global_Hardness_ev 4.5895

PM7_Global_Softness_ev 0.2178886588953045

PM7_Chemical_Potential_ev -4.3255

PM7_Electronigativity_ev 4.3255

PM7_Back_Donation_Energy_ev -1.147375

PM7_Electrophilicity_ev 2.0383429839851837

OPENEYE_Name (4~{E},6~{Z},9~{Z})-nonadeca-4,6,9-triene

SMILES C(=CCC=CCCCCCCCCC)C=CCCC

Canonical_SMILES CCCCCCCCC/C=CC/C=CC=CCCC

InChI 1/C19H34/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h7,9,11,13,17,19H,3-6,8,10,12,14-16,18H2,1-2H3

InChI_3D 1S/C19H34/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h7,9,11,13,17,19H,3-6,8,10,12,14-16,18H2,1-2H3/b9-7+,13-11-,19-17-

AuxInfo 1/0/N:7,8,12,13,10,15,4,17,2,19,1,18,3,16,9,14,5,11,6/rA:53nCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3s5;s4;s6;s7s10;s8;s11;s13;s14;s15;s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;1.5,2.5981,0;-3,-3.4641,0;6,10.3923,0;0,1.7321,0;-2,-1.7321,0;2,3.4641,0;-2.5,-2.5981,0;5.5,9.5263,0;2.5,4.3301,0;5,8.6603,0;3,5.1962,0;4.5,7.7942,0;3.5,6.0622,0;4,6.9282,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.25,3.0311,0;1.75,2.1651,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;5.567,10.6423,0;6.433,10.1423,0;6.25,10.8253,0;-.433,1.9821,0;.433,1.4821,0;-2.433,-1.4821,0;-1.567,-1.9821,0;1.567,3.7141,0;2.433,3.2141,0;-2.067,-2.8481,0;-2.933,-2.3481,0;5.933,9.2763,0;5.067,9.7763,0;2.067,4.5801,0;2.933,4.0801,0;5.433,8.4103,0;4.567,8.9103,0;2.567,5.4462,0;3.433,4.9462,0;4.933,7.5442,0;4.067,8.0442,0;3.067,6.3122,0;3.933,5.8122,0;4.433,6.6782,0;3.567,7.1782,0;

Duplicates ChEBI179415

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179415.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179415.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179415.sdf

Formula	C₁₉H₃₄
MW	262.48
InChIKey	NGBDUKKBGSGZKF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	13
Unbranched_Chain	19
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	8.74
logP	6.9859
PSA	0
MR	92.025
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.27637
PM7_Total_Energy_ev	-2793.06326
PM7_Electronic_Energy_ev	-21835.65326
PM7_Dipole_Debye	0.56408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	0.264
PM7_COSMO_Area_square_ang	373.32
PM7_COSMO_Volue_cubic_ang	417.34
PM7_Electron_Affinity_ev	-0.264
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	9.179
PM7_Global_Hardness_ev	4.5895
PM7_Global_Softness_ev	0.2178886588953045
PM7_Chemical_Potential_ev	-4.3255
PM7_Electronigativity_ev	4.3255
PM7_Back_Donation_Energy_ev	-1.147375
PM7_Electrophilicity_ev	2.0383429839851837
OPENEYE_Name	(4~{E},6~{Z},9~{Z})-nonadeca-4,6,9-triene
SMILES	C(=CCC=CCCCCCCCCC)C=CCCC
Canonical_SMILES	CCCCCCCCC/C=CC/C=CC=CCCC
InChI	1/C19H34/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h7,9,11,13,17,19H,3-6,8,10,12,14-16,18H2,1-2H3
InChI_3D	1S/C19H34/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h7,9,11,13,17,19H,3-6,8,10,12,14-16,18H2,1-2H3/b9-7+,13-11-,19-17-
AuxInfo	1/0/N:7,8,12,13,10,15,4,17,2,19,1,18,3,16,9,14,5,11,6/rA:53nCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3s5;s4;s6;s7s10;s8;s11;s13;s14;s15;s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;1.5,2.5981,0;-3,-3.4641,0;6,10.3923,0;0,1.7321,0;-2,-1.7321,0;2,3.4641,0;-2.5,-2.5981,0;5.5,9.5263,0;2.5,4.3301,0;5,8.6603,0;3,5.1962,0;4.5,7.7942,0;3.5,6.0622,0;4,6.9282,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.25,3.0311,0;1.75,2.1651,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;5.567,10.6423,0;6.433,10.1423,0;6.25,10.8253,0;-.433,1.9821,0;.433,1.4821,0;-2.433,-1.4821,0;-1.567,-1.9821,0;1.567,3.7141,0;2.433,3.2141,0;-2.067,-2.8481,0;-2.933,-2.3481,0;5.933,9.2763,0;5.067,9.7763,0;2.067,4.5801,0;2.933,4.0801,0;5.433,8.4103,0;4.567,8.9103,0;2.567,5.4462,0;3.433,4.9462,0;4.933,7.5442,0;4.067,8.0442,0;3.067,6.3122,0;3.933,5.8122,0;4.433,6.6782,0;3.567,7.1782,0;
Duplicates	ChEBI179415
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179415.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179415.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179415.sdf