CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11290_m1 (9102)

Formula C₁₈H₃₅O₂

MW 283.47

InChIKey QIQXTHQIDYTFRH-WGZVJGPSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 17

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 7.88

logP 6.3325

PSA 37.3

MR 90.4118

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.03139

PM7_Total_Energy_ev -3277.97129

PM7_Electronic_Energy_ev -22540.63915

PM7_Dipole_Debye 43.04788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.282

PM7_LUMO_Energy_ev 4.79

PM7_COSMO_Area_square_ang 406.34

PM7_COSMO_Volue_cubic_ang 421.94

PM7_Electron_Affinity_ev -4.79

PM7_Ionization_Energy_ev 4.282

PM7_Energy_Gap_ev 9.072

PM7_Global_Hardness_ev 4.536

PM7_Global_Softness_ev 0.2204585537918871

PM7_Chemical_Potential_ev 0.254

PM7_Electronigativity_ev -0.254

PM7_Back_Donation_Energy_ev -1.134

PM7_Electrophilicity_ev 0.007111552028218695

OPENEYE_Name octadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCC)[O-]

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1/fC18H35O2/q-1

InChI_3D 1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,3,1,19,20/E:(19,20)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s1;d1;s2;s2;s2;s3;s3;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:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;-.5,.866,0;1,0,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;

Duplicates DB11290_m1;DB11290_m2;DB11290_m3;DB14077_m1;DB14077_m2;DB14149_m4;DB14149_m5

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11290_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11290_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11290_m1.sdf

Formula	C₁₈H₃₅O₂
MW	283.47
InChIKey	QIQXTHQIDYTFRH-WGZVJGPSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	17
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	7.88
logP	6.3325
PSA	37.3
MR	90.4118
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.03139
PM7_Total_Energy_ev	-3277.97129
PM7_Electronic_Energy_ev	-22540.63915
PM7_Dipole_Debye	43.04788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.282
PM7_LUMO_Energy_ev	4.79
PM7_COSMO_Area_square_ang	406.34
PM7_COSMO_Volue_cubic_ang	421.94
PM7_Electron_Affinity_ev	-4.79
PM7_Ionization_Energy_ev	4.282
PM7_Energy_Gap_ev	9.072
PM7_Global_Hardness_ev	4.536
PM7_Global_Softness_ev	0.2204585537918871
PM7_Chemical_Potential_ev	0.254
PM7_Electronigativity_ev	-0.254
PM7_Back_Donation_Energy_ev	-1.134
PM7_Electrophilicity_ev	0.007111552028218695
OPENEYE_Name	octadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1/fC18H35O2/q-1
InChI_3D	1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,3,1,19,20/E:(19,20)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s1;d1;s2;s2;s2;s3;s3;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:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;-.5,.866,0;1,0,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;
Duplicates	DB11290_m1;DB11290_m2;DB11290_m3;DB14077_m1;DB14077_m2;DB14149_m4;DB14149_m5
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11290_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11290_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11290_m1.sdf