CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187166 (101607)

Formula C₂₀H₃₄

MW 274.49

InChIKey LGPUNUKMUITHAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 20

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 9.11

logP 7.152

PSA 0

MR 96.358

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.6463

PM7_Total_Energy_ev -2915.11614

PM7_Electronic_Energy_ev -23071.07403

PM7_Dipole_Debye 0.23958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev 0.174

PM7_COSMO_Area_square_ang 374.8

PM7_COSMO_Volue_cubic_ang 435

PM7_Electron_Affinity_ev -0.174

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 9.37

PM7_Global_Hardness_ev 4.685

PM7_Global_Softness_ev 0.21344717182497333

PM7_Chemical_Potential_ev -4.511

PM7_Electronigativity_ev 4.511

PM7_Back_Donation_Energy_ev -1.17125

PM7_Electrophilicity_ev 2.1717311632870864

OPENEYE_Name (3~{Z},6~{Z},9~{Z})-icosa-1,3,6,9-tetraene

SMILES C=CC=CCC=CCC=CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCC/C=CC/C=CC/C=CC=C

InChI 1/C20H34/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3,5,7,11,13,17,19H,1,4,6,8-10,12,14-16,18,20H2,2H3

InChI_3D 1S/C20H34/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3,5,7,11,13,17,19H,1,4,6,8-10,12,14-16,18,20H2,2H3/b7-5-,13-11-,19-17-

AuxInfo 1/0/N:1,9,2,13,3,15,4,17,10,19,5,20,6,18,11,16,7,14,8,12/rA:54nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;;w5;;w7;;s4s5;s6s7;s8;s9;s12;s13;s14;s15;s16;s17;s18s19;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3.5,2.5981,0;4.5,2.5981,0;5.5,4.3301,0;6.5,4.3301,0;11.5,12.9904,0;3,1.7321,0;5,3.4641,0;7,5.1962,0;11,12.1244,0;7.5,6.0622,0;10.5,11.2583,0;8,6.9282,0;10,10.3923,0;8.5,7.7942,0;9.5,9.5263,0;9,8.6603,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;3.25,3.0311,0;4.75,2.1651,0;5.25,4.7631,0;6.75,3.8971,0;11.067,13.2404,0;11.933,12.7404,0;11.75,13.4234,0;2.567,1.9821,0;3.433,1.4821,0;4.567,3.7141,0;5.433,3.2141,0;6.567,5.4462,0;7.433,4.9462,0;11.433,11.8744,0;10.567,12.3744,0;7.067,6.3122,0;7.933,5.8122,0;10.933,11.0083,0;10.067,11.5083,0;7.567,7.1782,0;8.433,6.6782,0;10.433,10.1423,0;9.567,10.6423,0;8.067,8.0442,0;8.933,7.5442,0;9.933,9.2763,0;9.067,9.7763,0;8.567,8.9103,0;9.433,8.4103,0;

Duplicates ChEBI187166

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187166.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187166.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187166.sdf

Formula	C₂₀H₃₄
MW	274.49
InChIKey	LGPUNUKMUITHAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	20
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	9.11
logP	7.152
PSA	0
MR	96.358
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.6463
PM7_Total_Energy_ev	-2915.11614
PM7_Electronic_Energy_ev	-23071.07403
PM7_Dipole_Debye	0.23958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	0.174
PM7_COSMO_Area_square_ang	374.8
PM7_COSMO_Volue_cubic_ang	435
PM7_Electron_Affinity_ev	-0.174
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	9.37
PM7_Global_Hardness_ev	4.685
PM7_Global_Softness_ev	0.21344717182497333
PM7_Chemical_Potential_ev	-4.511
PM7_Electronigativity_ev	4.511
PM7_Back_Donation_Energy_ev	-1.17125
PM7_Electrophilicity_ev	2.1717311632870864
OPENEYE_Name	(3~{Z},6~{Z},9~{Z})-icosa-1,3,6,9-tetraene
SMILES	C=CC=CCC=CCC=CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=CC/C=CC/C=CC=C
InChI	1/C20H34/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3,5,7,11,13,17,19H,1,4,6,8-10,12,14-16,18,20H2,2H3
InChI_3D	1S/C20H34/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3,5,7,11,13,17,19H,1,4,6,8-10,12,14-16,18,20H2,2H3/b7-5-,13-11-,19-17-
AuxInfo	1/0/N:1,9,2,13,3,15,4,17,10,19,5,20,6,18,11,16,7,14,8,12/rA:54nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;;w5;;w7;;s4s5;s6s7;s8;s9;s12;s13;s14;s15;s16;s17;s18s19;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3.5,2.5981,0;4.5,2.5981,0;5.5,4.3301,0;6.5,4.3301,0;11.5,12.9904,0;3,1.7321,0;5,3.4641,0;7,5.1962,0;11,12.1244,0;7.5,6.0622,0;10.5,11.2583,0;8,6.9282,0;10,10.3923,0;8.5,7.7942,0;9.5,9.5263,0;9,8.6603,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;3.25,3.0311,0;4.75,2.1651,0;5.25,4.7631,0;6.75,3.8971,0;11.067,13.2404,0;11.933,12.7404,0;11.75,13.4234,0;2.567,1.9821,0;3.433,1.4821,0;4.567,3.7141,0;5.433,3.2141,0;6.567,5.4462,0;7.433,4.9462,0;11.433,11.8744,0;10.567,12.3744,0;7.067,6.3122,0;7.933,5.8122,0;10.933,11.0083,0;10.067,11.5083,0;7.567,7.1782,0;8.433,6.6782,0;10.433,10.1423,0;9.567,10.6423,0;8.067,8.0442,0;8.933,7.5442,0;9.933,9.2763,0;9.067,9.7763,0;8.567,8.9103,0;9.433,8.4103,0;
Duplicates	ChEBI187166
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187166.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187166.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187166.sdf