CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17221 (6229)

Formula C₁₀H₁₆

MW 136.24

InChIKey UAHWPYUMFXYFJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 3.47

logP 3.475

PSA 0

MR 48.762

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.32216

PM7_Total_Energy_ev -1443.47575

PM7_Electronic_Energy_ev -8045.51598

PM7_Dipole_Debye 0.96381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev 0.167

PM7_COSMO_Area_square_ang 209.33

PM7_COSMO_Volue_cubic_ang 217.46

PM7_Electron_Affinity_ev -0.167

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 9.397

PM7_Global_Hardness_ev 4.6985

PM7_Global_Softness_ev 0.21283388315419816

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -1.174625

PM7_Electrophilicity_ev 2.1852178620836438

OPENEYE_Name 7-methyl-3-methylene-octa-1,6-diene

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

Canonical_SMILES C=CC(=C)CCC=C(C)C

InChI 1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3

InChI_3D 1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3

AuxInfo 1/0/N:1,7,8,2,3,9,4,10,6,5/E:(2,3)/rA:26nCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;d1;;d2s3;d4;s6;s6;s4;s5s9;s1;s1;s2;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;1,1.7321,0;1,0,0;4.5,.866,0;1.5,.866,0;5,1.7321,0;6,1.732,0;4.5,2.5981,0;3.5,.866,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;.5,1.7321,0;1.25,2.1651,0;1.25,-.433,0;4.75,.433,0;6,1.232,0;6,2.232,0;6.5,1.732,0;4.933,2.8481,0;4.067,2.3481,0;4.25,3.0311,0;3.5,.366,0;3.5,1.366,0;2.5,1.366,0;2.5,.366,0;

Duplicates ChEBI17221

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17221.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17221.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17221.sdf

Formula	C₁₀H₁₆
MW	136.24
InChIKey	UAHWPYUMFXYFJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	3.47
logP	3.475
PSA	0
MR	48.762
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.32216
PM7_Total_Energy_ev	-1443.47575
PM7_Electronic_Energy_ev	-8045.51598
PM7_Dipole_Debye	0.96381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	0.167
PM7_COSMO_Area_square_ang	209.33
PM7_COSMO_Volue_cubic_ang	217.46
PM7_Electron_Affinity_ev	-0.167
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	9.397
PM7_Global_Hardness_ev	4.6985
PM7_Global_Softness_ev	0.21283388315419816
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-1.174625
PM7_Electrophilicity_ev	2.1852178620836438
OPENEYE_Name	7-methyl-3-methylene-octa-1,6-diene
SMILES	C=CC(=C)CCC=C(C)C
Canonical_SMILES	C=CC(=C)CCC=C(C)C
InChI	1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
InChI_3D	1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
AuxInfo	1/0/N:1,7,8,2,3,9,4,10,6,5/E:(2,3)/rA:26nCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;d1;;d2s3;d4;s6;s6;s4;s5s9;s1;s1;s2;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;1,1.7321,0;1,0,0;4.5,.866,0;1.5,.866,0;5,1.7321,0;6,1.732,0;4.5,2.5981,0;3.5,.866,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;.5,1.7321,0;1.25,2.1651,0;1.25,-.433,0;4.75,.433,0;6,1.232,0;6,2.232,0;6.5,1.732,0;4.933,2.8481,0;4.067,2.3481,0;4.25,3.0311,0;3.5,.366,0;3.5,1.366,0;2.5,1.366,0;2.5,.366,0;
Duplicates	ChEBI17221
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17221.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17221.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17221.sdf