CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180360 (96221)

Formula C₁₆H₂₆O₂

MW 250.38

InChIKey HWPJPNQEVWTZSJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 15

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 3.69

logP 4.5786

PSA 26.3

MR 78.889

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.16048

PM7_Total_Energy_ev -2906.6918

PM7_Electronic_Energy_ev -21481.98514

PM7_Dipole_Debye 2.19256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev 1.02

PM7_COSMO_Area_square_ang 298.38

PM7_COSMO_Volue_cubic_ang 372.53

PM7_Electron_Affinity_ev -1.02

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 10.571

PM7_Global_Hardness_ev 5.2855

PM7_Global_Softness_ev 0.1891968593321351

PM7_Chemical_Potential_ev -4.2655

PM7_Electronigativity_ev 4.2655

PM7_Back_Donation_Energy_ev -1.321375

PM7_Electrophilicity_ev 1.7211702062245766

OPENEYE_Name [(3~{E},8~{Z},11~{Z})-tetradeca-3,8,11-trienyl] acetate

SMILES C(=CCC)CC=CCCCC=CCCOC(=O)C

Canonical_SMILES CC/C=CC/C=CCCC/C=C/CCOC(=O)C

InChI 1/C16H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-5,7-8,12-13H,3,6,9-11,14-15H2,1-2H3

InChI_3D 1S/C16H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-5,7-8,12-13H,3,6,9-11,14-15H2,1-2H3/b5-4-,8-7-,13-12+

AuxInfo 1/0/N:9,8,11,3,1,10,2,4,12,15,13,5,6,14,16,7,17,18/rA:44nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;s7;;s1s2;s3s9;s4;s5;s6;s12s13;s14;d7;s7s16;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,6.0622,0;-2,6.9282,0;-4.5,9.5263,0;-5,10.3923,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-2,5.1962,0;-2.5,7.7942,0;-1.5,4.3301,0;-3,8.6603,0;-5,8.6603,0;-3.5,9.5263,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-3,6.0622,0;-1.5,6.9282,0;-5.433,10.1423,0;-4.567,10.6423,0;-5.25,10.8253,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;-1.567,5.4462,0;-2.433,4.9462,0;-2.933,7.5442,0;-2.067,8.0442,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.433,8.4103,0;-2.567,8.9103,0;

Duplicates ChEBI180360

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180360.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180360.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180360.sdf

Formula	C₁₆H₂₆O₂
MW	250.38
InChIKey	HWPJPNQEVWTZSJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	15
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	3.69
logP	4.5786
PSA	26.3
MR	78.889
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.16048
PM7_Total_Energy_ev	-2906.6918
PM7_Electronic_Energy_ev	-21481.98514
PM7_Dipole_Debye	2.19256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	1.02
PM7_COSMO_Area_square_ang	298.38
PM7_COSMO_Volue_cubic_ang	372.53
PM7_Electron_Affinity_ev	-1.02
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	10.571
PM7_Global_Hardness_ev	5.2855
PM7_Global_Softness_ev	0.1891968593321351
PM7_Chemical_Potential_ev	-4.2655
PM7_Electronigativity_ev	4.2655
PM7_Back_Donation_Energy_ev	-1.321375
PM7_Electrophilicity_ev	1.7211702062245766
OPENEYE_Name	[(3~{E},8~{Z},11~{Z})-tetradeca-3,8,11-trienyl] acetate
SMILES	C(=CCC)CC=CCCCC=CCCOC(=O)C
Canonical_SMILES	CC/C=CC/C=CCCC/C=C/CCOC(=O)C
InChI	1/C16H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-5,7-8,12-13H,3,6,9-11,14-15H2,1-2H3
InChI_3D	1S/C16H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-5,7-8,12-13H,3,6,9-11,14-15H2,1-2H3/b5-4-,8-7-,13-12+
AuxInfo	1/0/N:9,8,11,3,1,10,2,4,12,15,13,5,6,14,16,7,17,18/rA:44nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;s7;;s1s2;s3s9;s4;s5;s6;s12s13;s14;d7;s7s16;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,6.0622,0;-2,6.9282,0;-4.5,9.5263,0;-5,10.3923,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-2,5.1962,0;-2.5,7.7942,0;-1.5,4.3301,0;-3,8.6603,0;-5,8.6603,0;-3.5,9.5263,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-3,6.0622,0;-1.5,6.9282,0;-5.433,10.1423,0;-4.567,10.6423,0;-5.25,10.8253,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;-1.567,5.4462,0;-2.433,4.9462,0;-2.933,7.5442,0;-2.067,8.0442,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.433,8.4103,0;-2.567,8.9103,0;
Duplicates	ChEBI180360
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180360.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180360.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180360.sdf