CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192425_s0 (106042)

Formula C₂₀H₃₄

MW 274.49

InChIKey MFGOTAHWOBKNNU-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 9

Unbranched_Chain 3

Chiral_Centers 1

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 6.36

logP 7.0079

PSA 0

MR 96.098

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.77908

PM7_Total_Energy_ev -2915.50296

PM7_Electronic_Energy_ev -25182.34658

PM7_Dipole_Debye 1.21562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev 1.227

PM7_COSMO_Area_square_ang 346.58

PM7_COSMO_Volue_cubic_ang 437.69

PM7_Electron_Affinity_ev -1.227

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 10.248

PM7_Global_Hardness_ev 5.124

PM7_Global_Softness_ev 0.195160031225605

PM7_Chemical_Potential_ev -3.897

PM7_Electronigativity_ev 3.897

PM7_Back_Donation_Energy_ev -1.281

PM7_Electrophilicity_ev 1.481909543325527

OPENEYE_Name (6~{E},9~{S})-2,6,9,13-tetramethyl-9-vinyl-tetradeca-2,6,12-triene

SMILES C=CC(C)(CC=C(C)CCC=C(C)C)CCC=C(C)C

Canonical_SMILES C=C[C@](C/C=C(/CCC=C(C)C)C)(CCC=C(C)C)C

InChI 1/C20H34/c1-8-20(7,15-10-12-18(4)5)16-14-19(6)13-9-11-17(2)3/h8,11-12,14H,1,9-10,13,15-16H2,2-7H3

InChI_3D 1S/C20H34/c1-8-20(7,15-10-12-18(4)5)16-14-19(6)13-9-11-17(2)3/h8,11-12,14H,1,9-10,13,15-16H2,2-7H3/b19-14+/t20-/m0/s1

AuxInfo 1/0/N:1,9,10,11,12,13,14,2,15,16,3,4,18,5,19,17,6,7,8,20/E:(2,3)(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;w5;s6;s6;s7;s7;s8;;s3;s4;s5;s8s15;s16;s2s14s17s19;s1;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;1,0,0;-2.366,3.0981,0;3.366,2.0981,0;1.134,2.2321,0;-2.866,2.2321,0;4.2321,2.5981,0;.634,3.0981,0;-3.866,2.2321,0;-2.366,1.366,0;5.0981,2.0981,0;4.2321,3.5981,0;1.134,3.9641,0;2.366,.366,0;-1.366,3.0981,0;2.5,2.5981,0;.634,1.366,0;-.366,3.0981,0;2,1.7321,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;-2.616,3.5311,0;3.366,1.5981,0;1.634,2.2321,0;-3.866,2.7321,0;-3.866,1.7321,0;-4.366,2.2321,0;-1.933,1.616,0;-2.799,1.116,0;-2.116,.933,0;4.8481,1.6651,0;5.3481,2.5311,0;5.5311,1.8481,0;4.7321,3.5981,0;3.7321,3.5981,0;4.2321,4.0981,0;1.567,3.7141,0;.701,4.2141,0;1.384,4.3971,0;2.116,-.067,0;2.799,.116,0;2.616,.799,0;-1.366,2.5981,0;-1.366,3.5981,0;2.067,2.8481,0;2.75,3.0311,0;.384,.933,0;.201,1.616,0;-.366,3.5981,0;-.366,2.5981,0;1.567,1.9821,0;2.433,1.4821,0;

Duplicates ChEBI192425_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192425_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192425_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192425_s0.sdf

Formula	C₂₀H₃₄
MW	274.49
InChIKey	MFGOTAHWOBKNNU-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	9
Unbranched_Chain	3
Chiral_Centers	1
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	6.36
logP	7.0079
PSA	0
MR	96.098
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.77908
PM7_Total_Energy_ev	-2915.50296
PM7_Electronic_Energy_ev	-25182.34658
PM7_Dipole_Debye	1.21562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	1.227
PM7_COSMO_Area_square_ang	346.58
PM7_COSMO_Volue_cubic_ang	437.69
PM7_Electron_Affinity_ev	-1.227
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	10.248
PM7_Global_Hardness_ev	5.124
PM7_Global_Softness_ev	0.195160031225605
PM7_Chemical_Potential_ev	-3.897
PM7_Electronigativity_ev	3.897
PM7_Back_Donation_Energy_ev	-1.281
PM7_Electrophilicity_ev	1.481909543325527
OPENEYE_Name	(6~{E},9~{S})-2,6,9,13-tetramethyl-9-vinyl-tetradeca-2,6,12-triene
SMILES	C=CC(C)(CC=C(C)CCC=C(C)C)CCC=C(C)C
Canonical_SMILES	C=C[C@](C/C=C(/CCC=C(C)C)C)(CCC=C(C)C)C
InChI	1/C20H34/c1-8-20(7,15-10-12-18(4)5)16-14-19(6)13-9-11-17(2)3/h8,11-12,14H,1,9-10,13,15-16H2,2-7H3
InChI_3D	1S/C20H34/c1-8-20(7,15-10-12-18(4)5)16-14-19(6)13-9-11-17(2)3/h8,11-12,14H,1,9-10,13,15-16H2,2-7H3/b19-14+/t20-/m0/s1
AuxInfo	1/0/N:1,9,10,11,12,13,14,2,15,16,3,4,18,5,19,17,6,7,8,20/E:(2,3)(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;w5;s6;s6;s7;s7;s8;;s3;s4;s5;s8s15;s16;s2s14s17s19;s1;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;1,0,0;-2.366,3.0981,0;3.366,2.0981,0;1.134,2.2321,0;-2.866,2.2321,0;4.2321,2.5981,0;.634,3.0981,0;-3.866,2.2321,0;-2.366,1.366,0;5.0981,2.0981,0;4.2321,3.5981,0;1.134,3.9641,0;2.366,.366,0;-1.366,3.0981,0;2.5,2.5981,0;.634,1.366,0;-.366,3.0981,0;2,1.7321,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;-2.616,3.5311,0;3.366,1.5981,0;1.634,2.2321,0;-3.866,2.7321,0;-3.866,1.7321,0;-4.366,2.2321,0;-1.933,1.616,0;-2.799,1.116,0;-2.116,.933,0;4.8481,1.6651,0;5.3481,2.5311,0;5.5311,1.8481,0;4.7321,3.5981,0;3.7321,3.5981,0;4.2321,4.0981,0;1.567,3.7141,0;.701,4.2141,0;1.384,4.3971,0;2.116,-.067,0;2.799,.116,0;2.616,.799,0;-1.366,2.5981,0;-1.366,3.5981,0;2.067,2.8481,0;2.75,3.0311,0;.384,.933,0;.201,1.616,0;-.366,3.5981,0;-.366,2.5981,0;1.567,1.9821,0;2.433,1.4821,0;
Duplicates	ChEBI192425_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192425_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192425_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192425_s0.sdf