CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180166 (96085)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey RHQLQUKJKWSMFG-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 6.04

logP 5.3588

PSA 26.3

MR 88.503

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.75086

PM7_Total_Energy_ev -3206.73499

PM7_Electronic_Energy_ev -24963.39107

PM7_Dipole_Debye 2.45311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.429

PM7_LUMO_Energy_ev -0.076

PM7_COSMO_Area_square_ang 338.19

PM7_COSMO_Volue_cubic_ang 416.31

PM7_Electron_Affinity_ev 0.076

PM7_Ionization_Energy_ev 8.429

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -4.2525

PM7_Electronigativity_ev 4.2525

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 2.164941488088112

OPENEYE_Name [(10~{E},12~{E},14~{Z})-hexadeca-10,12,14-trienyl] acetate

SMILES C(=CC=CCCCCCCCCCOC(=O)C)C=CC

Canonical_SMILES C/C=CC=CC=CCCCCCCCCCOC(=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/h3-8H,9-17H2,1-2H3

InChI_3D 1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-8H,9-17H2,1-2H3/b4-3-,6-5+,8-7+

AuxInfo 1/0/N:8,9,5,3,1,2,4,6,10,11,12,13,14,15,16,17,18,7,19,20/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;s5;s7;s6;s10;s11;s12;s13;s14;s15;s16;s17;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;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;5.5,-11.2583,0;1,1.7321,0;6,-10.3923,0;0,-3.4641,0;.5,-4.3301,0;1,-5.1962,0;1.5,-6.0622,0;2,-6.9282,0;2.5,-7.7942,0;3,-8.6603,0;3.5,-9.5263,0;4,-10.3923,0;6,-12.1244,0;4.5,-11.2583,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.25,2.1651,0;-1,-2.5981,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;6.433,-10.6423,0;5.567,-10.1423,0;6.25,-9.9593,0;.433,-3.2141,0;-.433,-3.7141,0;.933,-4.0801,0;.067,-4.5801,0;1.433,-4.9462,0;.567,-5.4462,0;1.933,-5.8122,0;1.067,-6.3122,0;2.433,-6.6782,0;1.567,-7.1782,0;2.933,-7.5442,0;2.067,-8.0442,0;3.433,-8.4103,0;2.567,-8.9103,0;3.933,-9.2763,0;3.067,-9.7763,0;4.433,-10.1423,0;3.567,-10.6423,0;

Duplicates ChEBI180166;ChEBI180169

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180166.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180166.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180166.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	RHQLQUKJKWSMFG-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	6.04
logP	5.3588
PSA	26.3
MR	88.503
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.75086
PM7_Total_Energy_ev	-3206.73499
PM7_Electronic_Energy_ev	-24963.39107
PM7_Dipole_Debye	2.45311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.429
PM7_LUMO_Energy_ev	-0.076
PM7_COSMO_Area_square_ang	338.19
PM7_COSMO_Volue_cubic_ang	416.31
PM7_Electron_Affinity_ev	0.076
PM7_Ionization_Energy_ev	8.429
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-4.2525
PM7_Electronigativity_ev	4.2525
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	2.164941488088112
OPENEYE_Name	[(10~{E},12~{E},14~{Z})-hexadeca-10,12,14-trienyl] acetate
SMILES	C(=CC=CCCCCCCCCCOC(=O)C)C=CC
Canonical_SMILES	C/C=CC=CC=CCCCCCCCCCOC(=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/h3-8H,9-17H2,1-2H3
InChI_3D	1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-8H,9-17H2,1-2H3/b4-3-,6-5+,8-7+
AuxInfo	1/0/N:8,9,5,3,1,2,4,6,10,11,12,13,14,15,16,17,18,7,19,20/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;s5;s7;s6;s10;s11;s12;s13;s14;s15;s16;s17;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;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;5.5,-11.2583,0;1,1.7321,0;6,-10.3923,0;0,-3.4641,0;.5,-4.3301,0;1,-5.1962,0;1.5,-6.0622,0;2,-6.9282,0;2.5,-7.7942,0;3,-8.6603,0;3.5,-9.5263,0;4,-10.3923,0;6,-12.1244,0;4.5,-11.2583,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.25,2.1651,0;-1,-2.5981,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;6.433,-10.6423,0;5.567,-10.1423,0;6.25,-9.9593,0;.433,-3.2141,0;-.433,-3.7141,0;.933,-4.0801,0;.067,-4.5801,0;1.433,-4.9462,0;.567,-5.4462,0;1.933,-5.8122,0;1.067,-6.3122,0;2.433,-6.6782,0;1.567,-7.1782,0;2.933,-7.5442,0;2.067,-8.0442,0;3.433,-8.4103,0;2.567,-8.9103,0;3.933,-9.2763,0;3.067,-9.7763,0;4.433,-10.1423,0;3.567,-10.6423,0;
Duplicates	ChEBI180166;ChEBI180169
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180166.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180166.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180166.sdf