CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15678_m1 (12589)

Formula C₁₁H₁₉O₂

MW 183.27

InChIKey FRPZMMHWLSIFAZ-AXCZTGOBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 10

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 0

XLogP3 0

XLogP 3.84

logP 3.3778

PSA 37.3

MR 56.2888

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.55943

PM7_Total_Energy_ev -2200.39613

PM7_Electronic_Energy_ev -12150.03613

PM7_Dipole_Debye 26.00847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.309

PM7_LUMO_Energy_ev 2.524

PM7_COSMO_Area_square_ang 260.75

PM7_COSMO_Volue_cubic_ang 264.77

PM7_Electron_Affinity_ev -2.524

PM7_Ionization_Energy_ev 4.309

PM7_Energy_Gap_ev 6.833

PM7_Global_Hardness_ev 3.4165

PM7_Global_Softness_ev 0.2926972047416947

PM7_Chemical_Potential_ev -0.8925

PM7_Electronigativity_ev 0.8925

PM7_Back_Donation_Energy_ev -0.854125

PM7_Electrophilicity_ev 0.11657489389726328

OPENEYE_Name undec-10-enoate

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

Canonical_SMILES C=CCCCCCCCCC(=O)O

InChI 1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)/p-1/fC11H19O2/q-1

InChI_3D 1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)

AuxInfo 1/1/N:1,2,4,6,8,10,11,9,7,5,3,12,13/E:(12,13)/F:m/E:m/rA:32nCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8;s9s10;s3;d3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;1,0,0;5.5,7.7942,0;1.5,.866,0;5,6.9282,0;2,1.7321,0;4.5,6.0622,0;2.5,2.5981,0;4,5.1962,0;3,3.4641,0;3.5,4.3301,0;5,8.6603,0;6.5,7.7942,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;5.433,6.6782,0;4.567,7.1782,0;1.567,1.9821,0;2.433,1.4821,0;4.933,5.8122,0;4.067,6.3122,0;2.067,2.8481,0;2.933,2.3481,0;4.433,4.9462,0;3.567,5.4462,0;2.567,3.7141,0;3.433,3.2141,0;3.933,4.0801,0;3.067,4.5801,0;

Duplicates DB15678_m1;DB15678_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15678_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15678_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15678_m1.sdf

Formula	C₁₁H₁₉O₂
MW	183.27
InChIKey	FRPZMMHWLSIFAZ-AXCZTGOBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	10
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	0
XLogP3	0
XLogP	3.84
logP	3.3778
PSA	37.3
MR	56.2888
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.55943
PM7_Total_Energy_ev	-2200.39613
PM7_Electronic_Energy_ev	-12150.03613
PM7_Dipole_Debye	26.00847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.309
PM7_LUMO_Energy_ev	2.524
PM7_COSMO_Area_square_ang	260.75
PM7_COSMO_Volue_cubic_ang	264.77
PM7_Electron_Affinity_ev	-2.524
PM7_Ionization_Energy_ev	4.309
PM7_Energy_Gap_ev	6.833
PM7_Global_Hardness_ev	3.4165
PM7_Global_Softness_ev	0.2926972047416947
PM7_Chemical_Potential_ev	-0.8925
PM7_Electronigativity_ev	0.8925
PM7_Back_Donation_Energy_ev	-0.854125
PM7_Electrophilicity_ev	0.11657489389726328
OPENEYE_Name	undec-10-enoate
SMILES	C=CCCCCCCCCC(=O)[O-]
Canonical_SMILES	C=CCCCCCCCCC(=O)O
InChI	1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)/p-1/fC11H19O2/q-1
InChI_3D	1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)
AuxInfo	1/1/N:1,2,4,6,8,10,11,9,7,5,3,12,13/E:(12,13)/F:m/E:m/rA:32nCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8;s9s10;s3;d3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;1,0,0;5.5,7.7942,0;1.5,.866,0;5,6.9282,0;2,1.7321,0;4.5,6.0622,0;2.5,2.5981,0;4,5.1962,0;3,3.4641,0;3.5,4.3301,0;5,8.6603,0;6.5,7.7942,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;5.433,6.6782,0;4.567,7.1782,0;1.567,1.9821,0;2.433,1.4821,0;4.933,5.8122,0;4.067,6.3122,0;2.067,2.8481,0;2.933,2.3481,0;4.433,4.9462,0;3.567,5.4462,0;2.567,3.7141,0;3.433,3.2141,0;3.933,4.0801,0;3.067,4.5801,0;
Duplicates	DB15678_m1;DB15678_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15678_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15678_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15678_m1.sdf