CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189754_p7 (103902)

Formula C₁₈H₃₃O₂

MW 281.46

InChIKey KSIKGJKZYDOVFA-BSAXIWAONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 16

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.82

logP 6.1085

PSA 37.3

MR 89.9378

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.005

PM7_Total_Energy_ev -3250.27772

PM7_Electronic_Energy_ev -21840.70348

PM7_Dipole_Debye 47.31204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.318

PM7_LUMO_Energy_ev 2.091

PM7_COSMO_Area_square_ang 401.49

PM7_COSMO_Volue_cubic_ang 413.37

PM7_Electron_Affinity_ev -2.091

PM7_Ionization_Energy_ev 4.318

PM7_Energy_Gap_ev 6.409

PM7_Global_Hardness_ev 3.2045

PM7_Global_Softness_ev 0.31206116398814165

PM7_Chemical_Potential_ev -1.1135

PM7_Electronigativity_ev 1.1135

PM7_Back_Donation_Energy_ev -0.801125

PM7_Electrophilicity_ev 0.19345954907161803

OPENEYE_Name (~{E})-octadec-15-enoate

SMILES C(=CCCCCCCCCCCCCCC(=O)[O-])CC

Canonical_SMILES CC/C=C/CCCCCCCCCCCCCC(=O)O

InChI 1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,5-17H2,1H3,(H,19,20)/p-1/fC18H33O2/q-1

InChI_3D 1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,5-17H2,1H3,(H,19,20)/b4-3+

AuxInfo 1/1/N:4,5,1,2,6,8,10,12,14,16,18,17,15,13,11,9,7,3,19,20/E:(19,20)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s4;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d3;s3;s1;s2;s4;s4;s4;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;6.5,-12.9904,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;6,-12.1244,0;.5,-2.5981,0;5.5,-11.2583,0;1,-3.4641,0;5,-10.3923,0;1.5,-4.3301,0;4.5,-9.5263,0;2,-5.1962,0;4,-8.6603,0;2.5,-6.0622,0;3.5,-7.7942,0;3,-6.9282,0;6,-13.8564,0;7.5,-12.9904,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;5.567,-12.3744,0;6.433,-11.8744,0;.933,-2.3481,0;.067,-2.8481,0;5.067,-11.5083,0;5.933,-11.0083,0;1.433,-3.2141,0;.567,-3.7141,0;4.567,-10.6423,0;5.433,-10.1423,0;1.933,-4.0801,0;1.067,-4.5801,0;4.067,-9.7763,0;4.933,-9.2763,0;2.433,-4.9462,0;1.567,-5.4462,0;3.567,-8.9103,0;4.433,-8.4103,0;2.933,-5.8122,0;2.067,-6.3122,0;3.067,-8.0442,0;3.933,-7.5442,0;3.433,-6.6782,0;2.567,-7.1782,0;

Duplicates ChEBI189754_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189754_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189754_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189754_p7.sdf

Formula	C₁₈H₃₃O₂
MW	281.46
InChIKey	KSIKGJKZYDOVFA-BSAXIWAONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	16
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.82
logP	6.1085
PSA	37.3
MR	89.9378
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.005
PM7_Total_Energy_ev	-3250.27772
PM7_Electronic_Energy_ev	-21840.70348
PM7_Dipole_Debye	47.31204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.318
PM7_LUMO_Energy_ev	2.091
PM7_COSMO_Area_square_ang	401.49
PM7_COSMO_Volue_cubic_ang	413.37
PM7_Electron_Affinity_ev	-2.091
PM7_Ionization_Energy_ev	4.318
PM7_Energy_Gap_ev	6.409
PM7_Global_Hardness_ev	3.2045
PM7_Global_Softness_ev	0.31206116398814165
PM7_Chemical_Potential_ev	-1.1135
PM7_Electronigativity_ev	1.1135
PM7_Back_Donation_Energy_ev	-0.801125
PM7_Electrophilicity_ev	0.19345954907161803
OPENEYE_Name	(~{E})-octadec-15-enoate
SMILES	C(=CCCCCCCCCCCCCCC(=O)[O-])CC
Canonical_SMILES	CC/C=C/CCCCCCCCCCCCCC(=O)O
InChI	1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,5-17H2,1H3,(H,19,20)/p-1/fC18H33O2/q-1
InChI_3D	1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,5-17H2,1H3,(H,19,20)/b4-3+
AuxInfo	1/1/N:4,5,1,2,6,8,10,12,14,16,18,17,15,13,11,9,7,3,19,20/E:(19,20)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s4;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d3;s3;s1;s2;s4;s4;s4;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;6.5,-12.9904,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;6,-12.1244,0;.5,-2.5981,0;5.5,-11.2583,0;1,-3.4641,0;5,-10.3923,0;1.5,-4.3301,0;4.5,-9.5263,0;2,-5.1962,0;4,-8.6603,0;2.5,-6.0622,0;3.5,-7.7942,0;3,-6.9282,0;6,-13.8564,0;7.5,-12.9904,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;5.567,-12.3744,0;6.433,-11.8744,0;.933,-2.3481,0;.067,-2.8481,0;5.067,-11.5083,0;5.933,-11.0083,0;1.433,-3.2141,0;.567,-3.7141,0;4.567,-10.6423,0;5.433,-10.1423,0;1.933,-4.0801,0;1.067,-4.5801,0;4.067,-9.7763,0;4.933,-9.2763,0;2.433,-4.9462,0;1.567,-5.4462,0;3.567,-8.9103,0;4.433,-8.4103,0;2.933,-5.8122,0;2.067,-6.3122,0;3.067,-8.0442,0;3.933,-7.5442,0;3.433,-6.6782,0;2.567,-7.1782,0;
Duplicates	ChEBI189754_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189754_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189754_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189754_p7.sdf