CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188019 (102379)

Formula C₁₈H₃₄O₂

MW 282.47

InChIKey BTKXLQSCEOHKTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 15

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 6.4

logP 5.8068

PSA 26.3

MR 89.451

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.59196

PM7_Total_Energy_ev -3262.13936

PM7_Electronic_Energy_ev -22555.19096

PM7_Dipole_Debye 2.21305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev 1.01

PM7_COSMO_Area_square_ang 403.01

PM7_COSMO_Volue_cubic_ang 418.96

PM7_Electron_Affinity_ev -1.01

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 10.556

PM7_Global_Hardness_ev 5.278

PM7_Global_Softness_ev 0.189465706707086

PM7_Chemical_Potential_ev -4.268

PM7_Electronigativity_ev 4.268

PM7_Back_Donation_Energy_ev -1.3195

PM7_Electrophilicity_ev 1.7256369837059493

OPENEYE_Name [(~{E})-hexadec-11-enyl] acetate

SMILES C(=CCCCCCCCCCCOC(=O)C)CCCC

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

InChI 1/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7H,3-5,8-17H2,1-2H3

InChI_3D 1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7H,3-5,8-17H2,1-2H3/b7-6+

AuxInfo 1/0/N:5,4,8,9,6,1,2,7,10,11,12,13,14,15,16,17,18,3,19,20/rA:54nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6s8;s7;s10;s11;s12;s13;s14;s15;s16;s17;d3;s3s18;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;s17;s17;s18;s18;/rC:;-.5,-.866,0;6,-10.3923,0;6.5,-9.5263,0;-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;4,-8.6603,0;4.5,-9.5263,0;6.5,-11.2583,0;5,-10.3923,0;.5,0,0;-1,-.866,0;6.933,-9.7763,0;6.067,-9.2763,0;6.75,-9.0933,0;-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;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;

Duplicates ChEBI188019

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188019.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188019.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188019.sdf

Formula	C₁₈H₃₄O₂
MW	282.47
InChIKey	BTKXLQSCEOHKTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	15
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	6.4
logP	5.8068
PSA	26.3
MR	89.451
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.59196
PM7_Total_Energy_ev	-3262.13936
PM7_Electronic_Energy_ev	-22555.19096
PM7_Dipole_Debye	2.21305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	1.01
PM7_COSMO_Area_square_ang	403.01
PM7_COSMO_Volue_cubic_ang	418.96
PM7_Electron_Affinity_ev	-1.01
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	10.556
PM7_Global_Hardness_ev	5.278
PM7_Global_Softness_ev	0.189465706707086
PM7_Chemical_Potential_ev	-4.268
PM7_Electronigativity_ev	4.268
PM7_Back_Donation_Energy_ev	-1.3195
PM7_Electrophilicity_ev	1.7256369837059493
OPENEYE_Name	[(~{E})-hexadec-11-enyl] acetate
SMILES	C(=CCCCCCCCCCCOC(=O)C)CCCC
Canonical_SMILES	CCCC/C=C/CCCCCCCCCCOC(=O)C
InChI	1/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7H,3-5,8-17H2,1-2H3
InChI_3D	1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7H,3-5,8-17H2,1-2H3/b7-6+
AuxInfo	1/0/N:5,4,8,9,6,1,2,7,10,11,12,13,14,15,16,17,18,3,19,20/rA:54nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6s8;s7;s10;s11;s12;s13;s14;s15;s16;s17;d3;s3s18;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;s17;s17;s18;s18;/rC:;-.5,-.866,0;6,-10.3923,0;6.5,-9.5263,0;-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;4,-8.6603,0;4.5,-9.5263,0;6.5,-11.2583,0;5,-10.3923,0;.5,0,0;-1,-.866,0;6.933,-9.7763,0;6.067,-9.2763,0;6.75,-9.0933,0;-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;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;
Duplicates	ChEBI188019
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188019.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188019.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188019.sdf