CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187338 (101767)

Formula C₁₃H₂₂

MW 178.32

InChIKey XVFSRVJYTDFHHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 4

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 4.83

logP 4.6453

PSA 0

MR 63.183

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.60139

PM7_Total_Energy_ev -1893.66063

PM7_Electronic_Energy_ev -12279.86577

PM7_Dipole_Debye 0.83055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev 0.254

PM7_COSMO_Area_square_ang 259.64

PM7_COSMO_Volue_cubic_ang 279.34

PM7_Electron_Affinity_ev -0.254

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -4.2305

PM7_Electronigativity_ev 4.2305

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 1.9954432210948825

OPENEYE_Name (3~{E},5~{E},7~{E})-6-ethyl-4-methyl-deca-3,5,7-triene

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

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

InChI 1/C13H22/c1-5-8-10-13(7-3)11-12(4)9-6-2/h8-11H,5-7H2,1-4H3

InChI_3D 1S/C13H22/c1-5-8-10-13(7-3)11-12(4)9-6-2/h8-11H,5-7H2,1-4H3/b10-8+,12-9+,13-11+

AuxInfo 1/0/N:8,9,10,7,11,12,13,3,4,1,2,6,5/rA:35nCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;;s1w2;s2w4;s6;;;;s3s8;s4s9;s5s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;0,1.7321,0;-.5,-.866,0;1.5,2.5981,0;-.5,.866,0;1,1.7321,0;1.5,.866,0;.5,-2.5981,0;.5,4.3301,0;-2.5,.866,0;0,-1.7321,0;1,3.4641,0;-1.5,.866,0;.5,0,0;-.25,2.1651,0;-1,-.866,0;2,2.5981,0;1.933,1.116,0;1.75,.433,0;1.067,.616,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;.067,4.0801,0;.933,4.5801,0;.25,4.7631,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-.433,-1.9821,0;.433,-1.4821,0;.567,3.2141,0;1.433,3.7141,0;-1.5,1.366,0;-1.5,.366,0;

Duplicates ChEBI187338

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187338.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187338.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187338.sdf

Formula	C₁₃H₂₂
MW	178.32
InChIKey	XVFSRVJYTDFHHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	4
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	4.83
logP	4.6453
PSA	0
MR	63.183
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.60139
PM7_Total_Energy_ev	-1893.66063
PM7_Electronic_Energy_ev	-12279.86577
PM7_Dipole_Debye	0.83055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	0.254
PM7_COSMO_Area_square_ang	259.64
PM7_COSMO_Volue_cubic_ang	279.34
PM7_Electron_Affinity_ev	-0.254
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-4.2305
PM7_Electronigativity_ev	4.2305
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	1.9954432210948825
OPENEYE_Name	(3~{E},5~{E},7~{E})-6-ethyl-4-methyl-deca-3,5,7-triene
SMILES	C(=CCC)C(=CC(=CCC)C)CC
Canonical_SMILES	CC/C=C/C(=C/C(=C/CC)/C)/CC
InChI	1/C13H22/c1-5-8-10-13(7-3)11-12(4)9-6-2/h8-11H,5-7H2,1-4H3
InChI_3D	1S/C13H22/c1-5-8-10-13(7-3)11-12(4)9-6-2/h8-11H,5-7H2,1-4H3/b10-8+,12-9+,13-11+
AuxInfo	1/0/N:8,9,10,7,11,12,13,3,4,1,2,6,5/rA:35nCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;;s1w2;s2w4;s6;;;;s3s8;s4s9;s5s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;0,1.7321,0;-.5,-.866,0;1.5,2.5981,0;-.5,.866,0;1,1.7321,0;1.5,.866,0;.5,-2.5981,0;.5,4.3301,0;-2.5,.866,0;0,-1.7321,0;1,3.4641,0;-1.5,.866,0;.5,0,0;-.25,2.1651,0;-1,-.866,0;2,2.5981,0;1.933,1.116,0;1.75,.433,0;1.067,.616,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;.067,4.0801,0;.933,4.5801,0;.25,4.7631,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-.433,-1.9821,0;.433,-1.4821,0;.567,3.2141,0;1.433,3.7141,0;-1.5,1.366,0;-1.5,.366,0;
Duplicates	ChEBI187338
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187338.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187338.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187338.sdf