CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10418 (4728)

Formula C₁₅H₂₄

MW 204.35

InChIKey JSNRRGGBADWTMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 7

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 4.72

logP 5.2015

PSA 0

MR 72.323

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.74289

PM7_Total_Energy_ev -2165.64343

PM7_Electronic_Energy_ev -14873.92816

PM7_Dipole_Debye 0.99366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev 0.198

PM7_COSMO_Area_square_ang 290.35

PM7_COSMO_Volue_cubic_ang 327.07

PM7_Electron_Affinity_ev -0.198

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 9.28

PM7_Global_Hardness_ev 4.64

PM7_Global_Softness_ev 0.21551724137931033

PM7_Chemical_Potential_ev -4.442

PM7_Electronigativity_ev 4.442

PM7_Back_Donation_Energy_ev -1.16

PM7_Electrophilicity_ev 2.126224568965517

OPENEYE_Name (6~{E})-7,11-dimethyl-3-methylene-dodeca-1,6,10-triene

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

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

InChI 1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3

InChI_3D 1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+

AuxInfo 1/0/N:1,9,10,2,11,3,13,12,4,14,15,5,7,6,8/E:(2,3)/rA:39nCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2s3;d4;w5;s7;s7;s8;s5;s4;s6s12;s8s13;s1;s1;s2;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;1,1.7321,0;1,0,0;3.5,-2.5981,0;4.5,.866,0;1.5,.866,0;2.5,-2.5981,0;5,0,0;2,-1.7321,0;2,-3.4641,0;6,0,0;3.5,.866,0;4,-1.7321,0;2.5,.866,0;4.5,-.866,0;-.25,-.433,0;-.25,.433,0;.5,1.7321,0;1.25,2.1651,0;1.25,-.433,0;3.75,-3.0311,0;4.75,1.299,0;2.433,-1.4821,0;1.567,-1.9821,0;1.75,-1.299,0;1.567,-3.2141,0;2.433,-3.7141,0;1.75,-3.8971,0;6,.5,0;6,-.5,0;6.5,0,0;3.5,.366,0;3.5,1.366,0;3.567,-1.4821,0;4.433,-1.9821,0;2.5,1.366,0;2.5,.366,0;4.933,-1.116,0;4.067,-.616,0;

Duplicates ChEBI10418;ChEBI39241;ChEBI39242

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10418.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10418.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10418.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	JSNRRGGBADWTMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	7
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	4.72
logP	5.2015
PSA	0
MR	72.323
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.74289
PM7_Total_Energy_ev	-2165.64343
PM7_Electronic_Energy_ev	-14873.92816
PM7_Dipole_Debye	0.99366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	0.198
PM7_COSMO_Area_square_ang	290.35
PM7_COSMO_Volue_cubic_ang	327.07
PM7_Electron_Affinity_ev	-0.198
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	9.28
PM7_Global_Hardness_ev	4.64
PM7_Global_Softness_ev	0.21551724137931033
PM7_Chemical_Potential_ev	-4.442
PM7_Electronigativity_ev	4.442
PM7_Back_Donation_Energy_ev	-1.16
PM7_Electrophilicity_ev	2.126224568965517
OPENEYE_Name	(6~{E})-7,11-dimethyl-3-methylene-dodeca-1,6,10-triene
SMILES	C=CC(=C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	C=CC(=C)CC/C=C(/CCC=C(C)C)C
InChI	1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3
InChI_3D	1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+
AuxInfo	1/0/N:1,9,10,2,11,3,13,12,4,14,15,5,7,6,8/E:(2,3)/rA:39nCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2s3;d4;w5;s7;s7;s8;s5;s4;s6s12;s8s13;s1;s1;s2;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;1,1.7321,0;1,0,0;3.5,-2.5981,0;4.5,.866,0;1.5,.866,0;2.5,-2.5981,0;5,0,0;2,-1.7321,0;2,-3.4641,0;6,0,0;3.5,.866,0;4,-1.7321,0;2.5,.866,0;4.5,-.866,0;-.25,-.433,0;-.25,.433,0;.5,1.7321,0;1.25,2.1651,0;1.25,-.433,0;3.75,-3.0311,0;4.75,1.299,0;2.433,-1.4821,0;1.567,-1.9821,0;1.75,-1.299,0;1.567,-3.2141,0;2.433,-3.7141,0;1.75,-3.8971,0;6,.5,0;6,-.5,0;6.5,0,0;3.5,.366,0;3.5,1.366,0;3.567,-1.4821,0;4.433,-1.9821,0;2.5,1.366,0;2.5,.366,0;4.933,-1.116,0;4.067,-.616,0;
Duplicates	ChEBI10418;ChEBI39241;ChEBI39242
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10418.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10418.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10418.sdf