CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180168 (96086)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey OBUFHUJYTJTQRE-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 13

Unbranched_Chain 17

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 1

XLogP3 0

XLogP 5.09

logP 5.3588

PSA 26.3

MR 88.503

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.46074

PM7_Total_Energy_ev -3206.69898

PM7_Electronic_Energy_ev -24152.20087

PM7_Dipole_Debye 2.30406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev 0.322

PM7_COSMO_Area_square_ang 354.81

PM7_COSMO_Volue_cubic_ang 414.59

PM7_Electron_Affinity_ev -0.322

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 9.188

PM7_Global_Hardness_ev 4.594

PM7_Global_Softness_ev 0.21767522855899

PM7_Chemical_Potential_ev -4.272

PM7_Electronigativity_ev 4.272

PM7_Back_Donation_Energy_ev -1.1485

PM7_Electrophilicity_ev 1.9862847191989552

OPENEYE_Name [(4~{E},6~{E},11~{Z})-hexadeca-4,6,11-trienyl] acetate

SMILES C(=CCCCC=CCCCC)C=CCCCOC(=O)C

Canonical_SMILES CCCC/C=CCCC/C=C/C=C/CCCOC(=O)C

InChI 1/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7,11-14H,3-5,8-10,15-17H2,1-2H3

InChI_3D 1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7,11-14H,3-5,8-10,15-17H2,1-2H3/b7-6-,12-11+,14-13+

AuxInfo 1/0/N:9,8,14,17,13,6,5,12,15,10,3,1,2,4,11,16,18,7,19,20/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;s7;;s3;s4;s5;s6;s9;s10s12;s11;s13s14;s16;d7;s7s18;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;1.5,4.3301,0;1,5.1962,0;-4.5,-4.3301,0;-5,-5.1962,0;3,8.6603,0;0,1.7321,0;-2,-1.7321,0;1,3.4641,0;1.5,6.0622,0;2.5,7.7942,0;.5,2.5981,0;-2.5,-2.5981,0;2,6.9282,0;-3,-3.4641,0;-5,-3.4641,0;-3.5,-4.3301,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;2,4.3301,0;.5,5.1962,0;-5.433,-4.9462,0;-4.567,-5.4462,0;-5.25,-5.6292,0;3.433,8.4103,0;2.567,8.9103,0;3.25,9.0933,0;.433,1.4821,0;-.433,1.9821,0;-2.433,-1.4821,0;-1.567,-1.9821,0;.567,3.7141,0;1.433,3.2141,0;1.933,5.8122,0;1.067,6.3122,0;2.067,8.0442,0;2.933,7.5442,0;.933,2.3481,0;.067,2.8481,0;-2.933,-2.3481,0;-2.067,-2.8481,0;2.433,6.6782,0;1.567,7.1782,0;-3.433,-3.2141,0;-2.567,-3.7141,0;

Duplicates ChEBI180168

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180168.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180168.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180168.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	OBUFHUJYTJTQRE-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	13
Unbranched_Chain	17
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	1
XLogP3	0
XLogP	5.09
logP	5.3588
PSA	26.3
MR	88.503
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.46074
PM7_Total_Energy_ev	-3206.69898
PM7_Electronic_Energy_ev	-24152.20087
PM7_Dipole_Debye	2.30406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	0.322
PM7_COSMO_Area_square_ang	354.81
PM7_COSMO_Volue_cubic_ang	414.59
PM7_Electron_Affinity_ev	-0.322
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	9.188
PM7_Global_Hardness_ev	4.594
PM7_Global_Softness_ev	0.21767522855899
PM7_Chemical_Potential_ev	-4.272
PM7_Electronigativity_ev	4.272
PM7_Back_Donation_Energy_ev	-1.1485
PM7_Electrophilicity_ev	1.9862847191989552
OPENEYE_Name	[(4~{E},6~{E},11~{Z})-hexadeca-4,6,11-trienyl] acetate
SMILES	C(=CCCCC=CCCCC)C=CCCCOC(=O)C
Canonical_SMILES	CCCC/C=CCCC/C=C/C=C/CCCOC(=O)C
InChI	1/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7,11-14H,3-5,8-10,15-17H2,1-2H3
InChI_3D	1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7,11-14H,3-5,8-10,15-17H2,1-2H3/b7-6-,12-11+,14-13+
AuxInfo	1/0/N:9,8,14,17,13,6,5,12,15,10,3,1,2,4,11,16,18,7,19,20/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;s7;;s3;s4;s5;s6;s9;s10s12;s11;s13s14;s16;d7;s7s18;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;1.5,4.3301,0;1,5.1962,0;-4.5,-4.3301,0;-5,-5.1962,0;3,8.6603,0;0,1.7321,0;-2,-1.7321,0;1,3.4641,0;1.5,6.0622,0;2.5,7.7942,0;.5,2.5981,0;-2.5,-2.5981,0;2,6.9282,0;-3,-3.4641,0;-5,-3.4641,0;-3.5,-4.3301,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;2,4.3301,0;.5,5.1962,0;-5.433,-4.9462,0;-4.567,-5.4462,0;-5.25,-5.6292,0;3.433,8.4103,0;2.567,8.9103,0;3.25,9.0933,0;.433,1.4821,0;-.433,1.9821,0;-2.433,-1.4821,0;-1.567,-1.9821,0;.567,3.7141,0;1.433,3.2141,0;1.933,5.8122,0;1.067,6.3122,0;2.067,8.0442,0;2.933,7.5442,0;.933,2.3481,0;.067,2.8481,0;-2.933,-2.3481,0;-2.067,-2.8481,0;2.433,6.6782,0;1.567,7.1782,0;-3.433,-3.2141,0;-2.567,-3.7141,0;
Duplicates	ChEBI180168
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180168.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180168.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180168.sdf