CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179418 (95414)

Formula C₁₉H₃₄

MW 262.48

InChIKey JJWUFROECSXGGK-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 8.33

logP 6.9859

PSA 0

MR 92.025

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.93599

PM7_Total_Energy_ev -2793.01862

PM7_Electronic_Energy_ev -23115.79494

PM7_Dipole_Debye 0.63998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev 1.013

PM7_COSMO_Area_square_ang 344.8

PM7_COSMO_Volue_cubic_ang 421.58

PM7_Electron_Affinity_ev -1.013

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 10.574

PM7_Global_Hardness_ev 5.287

PM7_Global_Softness_ev 0.18914318138831096

PM7_Chemical_Potential_ev -4.274

PM7_Electronigativity_ev 4.274

PM7_Back_Donation_Energy_ev -1.32175

PM7_Electrophilicity_ev 1.7275464346510307

OPENEYE_Name (6~{Z},9~{Z},12~{Z})-nonadeca-6,9,12-triene

SMILES C(=CCC=CCCCCCC)CC=CCCCCC

Canonical_SMILES CCCCCC/C=CC/C=CC/C=CCCCCC

InChI 1/C19H34/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19H,3-10,12,15,18H2,1-2H3

InChI_3D 1S/C19H34/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19H,3-10,12,15,18H2,1-2H3/b13-11-,16-14-,19-17-

AuxInfo 1/0/N:7,8,13,14,17,18,15,19,11,16,5,12,3,6,9,4,1,10,2/rA:53nCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13s15;s14;s16s18;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;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4.5,2.5981,0;-6,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3.5,2.5981,0;-5,-3.4641,0;1.5,2.5981,0;-2,-3.4641,0;2.5,2.5981,0;-4,-3.4641,0;-3,-3.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;.25,-3.8971,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-6,-2.9641,0;-6,-3.9641,0;-6.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3.5,3.0981,0;3.5,2.0981,0;-5,-3.9641,0;-5,-2.9641,0;1.5,2.0981,0;1.5,3.0981,0;-2,-2.9641,0;-2,-3.9641,0;2.5,3.0981,0;2.5,2.0981,0;-4,-3.9641,0;-4,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;

Duplicates ChEBI179418

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179418.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179418.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179418.sdf

Formula	C₁₉H₃₄
MW	262.48
InChIKey	JJWUFROECSXGGK-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	8.33
logP	6.9859
PSA	0
MR	92.025
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.93599
PM7_Total_Energy_ev	-2793.01862
PM7_Electronic_Energy_ev	-23115.79494
PM7_Dipole_Debye	0.63998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	1.013
PM7_COSMO_Area_square_ang	344.8
PM7_COSMO_Volue_cubic_ang	421.58
PM7_Electron_Affinity_ev	-1.013
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	10.574
PM7_Global_Hardness_ev	5.287
PM7_Global_Softness_ev	0.18914318138831096
PM7_Chemical_Potential_ev	-4.274
PM7_Electronigativity_ev	4.274
PM7_Back_Donation_Energy_ev	-1.32175
PM7_Electrophilicity_ev	1.7275464346510307
OPENEYE_Name	(6~{Z},9~{Z},12~{Z})-nonadeca-6,9,12-triene
SMILES	C(=CCC=CCCCCCC)CC=CCCCCC
Canonical_SMILES	CCCCCC/C=CC/C=CC/C=CCCCCC
InChI	1/C19H34/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19H,3-10,12,15,18H2,1-2H3
InChI_3D	1S/C19H34/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19H,3-10,12,15,18H2,1-2H3/b13-11-,16-14-,19-17-
AuxInfo	1/0/N:7,8,13,14,17,18,15,19,11,16,5,12,3,6,9,4,1,10,2/rA:53nCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13s15;s14;s16s18;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;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4.5,2.5981,0;-6,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3.5,2.5981,0;-5,-3.4641,0;1.5,2.5981,0;-2,-3.4641,0;2.5,2.5981,0;-4,-3.4641,0;-3,-3.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;.25,-3.8971,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-6,-2.9641,0;-6,-3.9641,0;-6.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3.5,3.0981,0;3.5,2.0981,0;-5,-3.9641,0;-5,-2.9641,0;1.5,2.0981,0;1.5,3.0981,0;-2,-2.9641,0;-2,-3.9641,0;2.5,3.0981,0;2.5,2.0981,0;-4,-3.9641,0;-4,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;
Duplicates	ChEBI179418
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179418.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179418.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179418.sdf