CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180162 (96081)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey XFACLYNWBJYMCK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 5.3588

PSA 26.3

MR 88.503

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.51294

PM7_Total_Energy_ev -3207.01351

PM7_Electronic_Energy_ev -25532.13182

PM7_Dipole_Debye 2.43053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev 0.882

PM7_COSMO_Area_square_ang 329.19

PM7_COSMO_Volue_cubic_ang 415.26

PM7_Electron_Affinity_ev -0.882

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 9.936

PM7_Global_Hardness_ev 4.968

PM7_Global_Softness_ev 0.20128824476650564

PM7_Chemical_Potential_ev -4.086

PM7_Electronigativity_ev 4.086

PM7_Back_Donation_Energy_ev -1.242

PM7_Electrophilicity_ev 1.6802934782608696

OPENEYE_Name [(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] propanoate

SMILES C(=C(C)C)CCC(=CCCC(=CCOC(=O)CC)C)C

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

InChI 1/C18H30O2/c1-6-18(19)20-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,11,13H,6-8,10,12,14H2,1-5H3

InChI_3D 1S/C18H30O2/c1-6-18(19)20-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+

AuxInfo 1/0/N:12,8,9,10,11,18,13,14,1,16,2,17,3,15,4,5,6,7,19,20/E:(2,3)/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;;s1;s2;s3;s5s13;s6s14;s7s12;d7;s7s15;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-1,3.4641,0;2.5,4.3301,0;-.5,-.866,0;-1.5,2.5981,0;2,3.4641,0;2,6.9282,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,2.5981,0;1,8.6603,0;-.5,.866,0;0,3.4641,0;2,5.1962,0;-1,1.7321,0;1,3.4641,0;1.5,7.7942,0;3,6.9282,0;1.5,6.0622,0;.5,0,0;-1.25,3.8971,0;3,4.3301,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;2.933,2.8481,0;2.067,2.3481,0;2.75,2.1651,0;1.433,8.9103,0;.567,8.4103,0;.75,9.0933,0;-.067,1.116,0;-.933,.616,0;0,3.9641,0;0,2.9641,0;2.433,5.4462,0;1.567,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;1,2.9641,0;1,3.9641,0;1.933,8.0442,0;1.067,7.5442,0;

Duplicates ChEBI180162

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180162.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180162.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180162.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	XFACLYNWBJYMCK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	5.3588
PSA	26.3
MR	88.503
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.51294
PM7_Total_Energy_ev	-3207.01351
PM7_Electronic_Energy_ev	-25532.13182
PM7_Dipole_Debye	2.43053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	0.882
PM7_COSMO_Area_square_ang	329.19
PM7_COSMO_Volue_cubic_ang	415.26
PM7_Electron_Affinity_ev	-0.882
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	9.936
PM7_Global_Hardness_ev	4.968
PM7_Global_Softness_ev	0.20128824476650564
PM7_Chemical_Potential_ev	-4.086
PM7_Electronigativity_ev	4.086
PM7_Back_Donation_Energy_ev	-1.242
PM7_Electrophilicity_ev	1.6802934782608696
OPENEYE_Name	[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] propanoate
SMILES	C(=C(C)C)CCC(=CCCC(=CCOC(=O)CC)C)C
Canonical_SMILES	CCC(=O)OC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C18H30O2/c1-6-18(19)20-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,11,13H,6-8,10,12,14H2,1-5H3
InChI_3D	1S/C18H30O2/c1-6-18(19)20-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+
AuxInfo	1/0/N:12,8,9,10,11,18,13,14,1,16,2,17,3,15,4,5,6,7,19,20/E:(2,3)/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;;s1;s2;s3;s5s13;s6s14;s7s12;d7;s7s15;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-1,3.4641,0;2.5,4.3301,0;-.5,-.866,0;-1.5,2.5981,0;2,3.4641,0;2,6.9282,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,2.5981,0;1,8.6603,0;-.5,.866,0;0,3.4641,0;2,5.1962,0;-1,1.7321,0;1,3.4641,0;1.5,7.7942,0;3,6.9282,0;1.5,6.0622,0;.5,0,0;-1.25,3.8971,0;3,4.3301,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;2.933,2.8481,0;2.067,2.3481,0;2.75,2.1651,0;1.433,8.9103,0;.567,8.4103,0;.75,9.0933,0;-.067,1.116,0;-.933,.616,0;0,3.9641,0;0,2.9641,0;2.433,5.4462,0;1.567,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;1,2.9641,0;1,3.9641,0;1.933,8.0442,0;1.067,7.5442,0;
Duplicates	ChEBI180162
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180162.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180162.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180162.sdf