CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179808 (95752)

Formula C₁₆H₃₀O₂

MW 254.41

InChIKey CRJBZFQLVNBSHX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 13

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 1

XLogP3 0

XLogP 5.54

logP 5.0266

PSA 26.3

MR 79.837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.94991

PM7_Total_Energy_ev -2962.2312

PM7_Electronic_Energy_ev -19605.21601

PM7_Dipole_Debye 2.10922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev 1.016

PM7_COSMO_Area_square_ang 361.53

PM7_COSMO_Volue_cubic_ang 375.79

PM7_Electron_Affinity_ev -1.016

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 10.614

PM7_Global_Hardness_ev 5.307

PM7_Global_Softness_ev 0.1884303749764462

PM7_Chemical_Potential_ev -4.291

PM7_Electronigativity_ev 4.291

PM7_Back_Donation_Energy_ev -1.32675

PM7_Electrophilicity_ev 1.7347541925758432

OPENEYE_Name [(~{Z})-tetradec-12-enyl] acetate

SMILES C(=CCCCCCCCCCCCOC(=O)C)C

Canonical_SMILES C/C=CCCCCCCCCCCCOC(=O)C

InChI 1/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4H,5-15H2,1-2H3

InChI_3D 1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4H,5-15H2,1-2H3/b4-3-

AuxInfo 1/0/N:4,5,1,2,6,7,8,9,10,11,12,13,14,15,16,3,17,18/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s3;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;d3;s3s16;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;6.5,-11.2583,0;-.5,.866,0;7,-10.3923,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;5,-10.3923,0;7,-12.1244,0;5.5,-11.2583,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;7.433,-10.6423,0;6.567,-10.1423,0;7.25,-9.9593,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.933,-9.2763,0;4.067,-9.7763,0;5.433,-10.1423,0;4.567,-10.6423,0;

Duplicates ChEBI179808;ChEBI179812

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179808.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179808.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179808.sdf

Formula	C₁₆H₃₀O₂
MW	254.41
InChIKey	CRJBZFQLVNBSHX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	13
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	1
XLogP3	0
XLogP	5.54
logP	5.0266
PSA	26.3
MR	79.837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.94991
PM7_Total_Energy_ev	-2962.2312
PM7_Electronic_Energy_ev	-19605.21601
PM7_Dipole_Debye	2.10922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	1.016
PM7_COSMO_Area_square_ang	361.53
PM7_COSMO_Volue_cubic_ang	375.79
PM7_Electron_Affinity_ev	-1.016
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	10.614
PM7_Global_Hardness_ev	5.307
PM7_Global_Softness_ev	0.1884303749764462
PM7_Chemical_Potential_ev	-4.291
PM7_Electronigativity_ev	4.291
PM7_Back_Donation_Energy_ev	-1.32675
PM7_Electrophilicity_ev	1.7347541925758432
OPENEYE_Name	[(~{Z})-tetradec-12-enyl] acetate
SMILES	C(=CCCCCCCCCCCCOC(=O)C)C
Canonical_SMILES	C/C=CCCCCCCCCCCCOC(=O)C
InChI	1/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4H,5-15H2,1-2H3
InChI_3D	1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4H,5-15H2,1-2H3/b4-3-
AuxInfo	1/0/N:4,5,1,2,6,7,8,9,10,11,12,13,14,15,16,3,17,18/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s3;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;d3;s3s16;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;6.5,-11.2583,0;-.5,.866,0;7,-10.3923,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;5,-10.3923,0;7,-12.1244,0;5.5,-11.2583,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;7.433,-10.6423,0;6.567,-10.1423,0;7.25,-9.9593,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.933,-9.2763,0;4.067,-9.7763,0;5.433,-10.1423,0;4.567,-10.6423,0;
Duplicates	ChEBI179808;ChEBI179812
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179808.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179808.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179808.sdf