CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179803 (95747)

Formula C₁₆H₃₀O₂

MW 254.41

InChIKey XXPBOEBNDHAAQH-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 5.41

logP 5.0266

PSA 26.3

MR 79.837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.03413

PM7_Total_Energy_ev -2962.23828

PM7_Electronic_Energy_ev -19578.21542

PM7_Dipole_Debye 2.34612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev 1.01

PM7_COSMO_Area_square_ang 364.48

PM7_COSMO_Volue_cubic_ang 374.83

PM7_Electron_Affinity_ev -1.01

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 10.68

PM7_Global_Hardness_ev 5.34

PM7_Global_Softness_ev 0.18726591760299627

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -1.335

PM7_Electrophilicity_ev 1.7555149812734083

OPENEYE_Name [(~{Z})-tetradec-9-enyl] acetate

SMILES C(=CCCCCCCCCOC(=O)C)CCCC

Canonical_SMILES CCCC/C=CCCCCCCCCOC(=O)C

InChI 1/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7H,3-5,8-15H2,1-2H3

InChI_3D 1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7H,3-5,8-15H2,1-2H3/b7-6-

AuxInfo 1/0/N:5,4,8,9,6,1,2,7,10,11,12,13,14,15,16,3,17,18/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6s8;s7;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;3.5,-9.5263,0;4,-10.3923,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.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;2.5,-9.5263,0;4,-8.6603,0;.5,0,0;-1,-.866,0;3.567,-10.6423,0;4.433,-10.1423,0;4.25,-10.8253,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;1.067,-4.5801,0;1.933,-4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;

Duplicates ChEBI179803;ChEBI179818

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179803.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179803.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179803.sdf

Formula	C₁₆H₃₀O₂
MW	254.41
InChIKey	XXPBOEBNDHAAQH-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	5.41
logP	5.0266
PSA	26.3
MR	79.837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.03413
PM7_Total_Energy_ev	-2962.23828
PM7_Electronic_Energy_ev	-19578.21542
PM7_Dipole_Debye	2.34612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	1.01
PM7_COSMO_Area_square_ang	364.48
PM7_COSMO_Volue_cubic_ang	374.83
PM7_Electron_Affinity_ev	-1.01
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	10.68
PM7_Global_Hardness_ev	5.34
PM7_Global_Softness_ev	0.18726591760299627
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-1.335
PM7_Electrophilicity_ev	1.7555149812734083
OPENEYE_Name	[(~{Z})-tetradec-9-enyl] acetate
SMILES	C(=CCCCCCCCCOC(=O)C)CCCC
Canonical_SMILES	CCCC/C=CCCCCCCCCOC(=O)C
InChI	1/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7H,3-5,8-15H2,1-2H3
InChI_3D	1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7H,3-5,8-15H2,1-2H3/b7-6-
AuxInfo	1/0/N:5,4,8,9,6,1,2,7,10,11,12,13,14,15,16,3,17,18/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6s8;s7;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;3.5,-9.5263,0;4,-10.3923,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.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;2.5,-9.5263,0;4,-8.6603,0;.5,0,0;-1,-.866,0;3.567,-10.6423,0;4.433,-10.1423,0;4.25,-10.8253,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;1.067,-4.5801,0;1.933,-4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;
Duplicates	ChEBI179803;ChEBI179818
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179803.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179803.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179803.sdf