CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187297 (101730)

Formula C₁₆H₂₈

MW 220.4

InChIKey XVIPCWLIFRBCRP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 43

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 4.68

logP 5.8156

PSA 0

MR 77.604

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.13196

PM7_Total_Energy_ev -2343.56717

PM7_Electronic_Energy_ev -17950.04704

PM7_Dipole_Debye 1.11056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev 1.43

PM7_COSMO_Area_square_ang 286.71

PM7_COSMO_Volue_cubic_ang 356.36

PM7_Electron_Affinity_ev -1.43

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 10.412

PM7_Global_Hardness_ev 5.206

PM7_Global_Softness_ev 0.1920860545524395

PM7_Chemical_Potential_ev -3.776

PM7_Electronigativity_ev 3.776

PM7_Back_Donation_Energy_ev -1.3015

PM7_Electrophilicity_ev 1.3693983864771417

OPENEYE_Name (6~{E},10~{E})-2,6,10-trimethyltrideca-2,6,10-triene

SMILES C(=C(C)C)CCC(=CCCC(=CCC)C)C

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

InChI 1/C16H28/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h9-10,13H,6-8,11-12H2,1-5H3

InChI_3D 1S/C16H28/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h9-10,13H,6-8,11-12H2,1-5H3/b15-9+,16-13+

AuxInfo 1/0/N:11,7,8,9,10,12,13,14,2,1,16,15,3,4,5,6/E:(2,3)/rA:44nCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s6;;s2s11;s1;s3;s5s14;s6s13;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;2.5,4.3301,0;-1,3.4641,0;-.5,-.866,0;2,3.4641,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;2.5,2.5981,0;-2.5,2.5981,0;4.5,4.3301,0;3.5,4.3301,0;-.5,.866,0;0,3.4641,0;1,3.4641,0;-1,1.7321,0;.5,0,0;2.25,4.7631,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;2.933,2.8481,0;2.067,2.3481,0;2.75,2.1651,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;4.5,4.8301,0;4.5,3.8301,0;5,4.3301,0;3.5,4.8301,0;3.5,3.8301,0;-.067,1.116,0;-.933,.616,0;0,3.9641,0;0,2.9641,0;1,2.9641,0;1,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;

Duplicates ChEBI187297

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187297.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187297.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187297.sdf

Formula	C₁₆H₂₈
MW	220.4
InChIKey	XVIPCWLIFRBCRP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	43
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	4.68
logP	5.8156
PSA	0
MR	77.604
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.13196
PM7_Total_Energy_ev	-2343.56717
PM7_Electronic_Energy_ev	-17950.04704
PM7_Dipole_Debye	1.11056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	1.43
PM7_COSMO_Area_square_ang	286.71
PM7_COSMO_Volue_cubic_ang	356.36
PM7_Electron_Affinity_ev	-1.43
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	10.412
PM7_Global_Hardness_ev	5.206
PM7_Global_Softness_ev	0.1920860545524395
PM7_Chemical_Potential_ev	-3.776
PM7_Electronigativity_ev	3.776
PM7_Back_Donation_Energy_ev	-1.3015
PM7_Electrophilicity_ev	1.3693983864771417
OPENEYE_Name	(6~{E},10~{E})-2,6,10-trimethyltrideca-2,6,10-triene
SMILES	C(=C(C)C)CCC(=CCCC(=CCC)C)C
Canonical_SMILES	CC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C16H28/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h9-10,13H,6-8,11-12H2,1-5H3
InChI_3D	1S/C16H28/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h9-10,13H,6-8,11-12H2,1-5H3/b15-9+,16-13+
AuxInfo	1/0/N:11,7,8,9,10,12,13,14,2,1,16,15,3,4,5,6/E:(2,3)/rA:44nCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s6;;s2s11;s1;s3;s5s14;s6s13;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;2.5,4.3301,0;-1,3.4641,0;-.5,-.866,0;2,3.4641,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;2.5,2.5981,0;-2.5,2.5981,0;4.5,4.3301,0;3.5,4.3301,0;-.5,.866,0;0,3.4641,0;1,3.4641,0;-1,1.7321,0;.5,0,0;2.25,4.7631,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;2.933,2.8481,0;2.067,2.3481,0;2.75,2.1651,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;4.5,4.8301,0;4.5,3.8301,0;5,4.3301,0;3.5,4.8301,0;3.5,3.8301,0;-.067,1.116,0;-.933,.616,0;0,3.9641,0;0,2.9641,0;1,2.9641,0;1,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;
Duplicates	ChEBI187297
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187297.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187297.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187297.sdf