CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110490_s0_p0 (11333)

Formula C₁₂H₂₄FNO

MW 217.33

InChIKey NUKOQERHZGCBSE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.2611

PSA 46.25

MR 63.2442

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.95527

PM7_Total_Energy_ev -2745.46493

PM7_Electronic_Energy_ev -16640.3221

PM7_Dipole_Debye 0.89866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.722

PM7_LUMO_Energy_ev 0.613

PM7_COSMO_Area_square_ang 298.19

PM7_COSMO_Volue_cubic_ang 308.04

PM7_Electron_Affinity_ev -0.613

PM7_Ionization_Energy_ev 9.722

PM7_Energy_Gap_ev 10.335

PM7_Global_Hardness_ev 5.1675

PM7_Global_Softness_ev 0.1935171746492501

PM7_Chemical_Potential_ev -4.5545

PM7_Electronigativity_ev 4.5545

PM7_Back_Donation_Energy_ev -1.291875

PM7_Electrophilicity_ev 2.007108877600387

OPENEYE_Name (~{E},2~{R},5~{S})-2-amino-5-fluoro-dodec-3-en-1-ol

SMILES C(=CC(CCCCCCC)F)C(CO)N

Canonical_SMILES CCCCCCC[C@@H](/C=C/[C@H](CO)N)F

InChI 1/C12H24FNO/c1-2-3-4-5-6-7-11(13)8-9-12(14)10-15/h8-9,11-12,15H,2-7,10,14H2,1H3

InChI_3D 1S/C12H24FNO/c1-2-3-4-5-6-7-11(13)8-9-12(14)10-15/h8-9,11-12,15H,2-7,10,14H2,1H3/b9-8+/t11-,12+/m0/s1

AuxInfo 1/0/N:3,4,5,6,7,8,9,2,1,10,12,11,15,13,14/rA:39cCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s4;s5;s6;s7;s8;;s1s10;s2s9;s11;s10;s12;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;/rC:;-.5,-.866,0;3.5,-7.7942,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;.366,1.366,0;-1.5,2.5981,0;.866,-1.2321,0;.5,0,0;-1,-.866,0;3.067,-8.0442,0;3.933,-7.5442,0;3.75,-8.2272,0;2.567,-7.1782,0;3.433,-6.6782,0;2.067,-6.3122,0;2.933,-5.8122,0;1.567,-5.4462,0;2.433,-4.9462,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;.933,-2.3481,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;-.433,-1.9821,0;.799,1.116,0;.366,1.866,0;-1.25,3.0311,0;

Duplicates CHEMBL110490_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110490_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110490_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110490_s0_p0.sdf

Formula	C₁₂H₂₄FNO
MW	217.33
InChIKey	NUKOQERHZGCBSE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.2611
PSA	46.25
MR	63.2442
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.95527
PM7_Total_Energy_ev	-2745.46493
PM7_Electronic_Energy_ev	-16640.3221
PM7_Dipole_Debye	0.89866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.722
PM7_LUMO_Energy_ev	0.613
PM7_COSMO_Area_square_ang	298.19
PM7_COSMO_Volue_cubic_ang	308.04
PM7_Electron_Affinity_ev	-0.613
PM7_Ionization_Energy_ev	9.722
PM7_Energy_Gap_ev	10.335
PM7_Global_Hardness_ev	5.1675
PM7_Global_Softness_ev	0.1935171746492501
PM7_Chemical_Potential_ev	-4.5545
PM7_Electronigativity_ev	4.5545
PM7_Back_Donation_Energy_ev	-1.291875
PM7_Electrophilicity_ev	2.007108877600387
OPENEYE_Name	(~{E},2~{R},5~{S})-2-amino-5-fluoro-dodec-3-en-1-ol
SMILES	C(=CC(CCCCCCC)F)C(CO)N
Canonical_SMILES	CCCCCCC[C@@H](/C=C/[C@H](CO)N)F
InChI	1/C12H24FNO/c1-2-3-4-5-6-7-11(13)8-9-12(14)10-15/h8-9,11-12,15H,2-7,10,14H2,1H3
InChI_3D	1S/C12H24FNO/c1-2-3-4-5-6-7-11(13)8-9-12(14)10-15/h8-9,11-12,15H,2-7,10,14H2,1H3/b9-8+/t11-,12+/m0/s1
AuxInfo	1/0/N:3,4,5,6,7,8,9,2,1,10,12,11,15,13,14/rA:39cCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s4;s5;s6;s7;s8;;s1s10;s2s9;s11;s10;s12;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;/rC:;-.5,-.866,0;3.5,-7.7942,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;.366,1.366,0;-1.5,2.5981,0;.866,-1.2321,0;.5,0,0;-1,-.866,0;3.067,-8.0442,0;3.933,-7.5442,0;3.75,-8.2272,0;2.567,-7.1782,0;3.433,-6.6782,0;2.067,-6.3122,0;2.933,-5.8122,0;1.567,-5.4462,0;2.433,-4.9462,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;.933,-2.3481,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;-.433,-1.9821,0;.799,1.116,0;.366,1.866,0;-1.25,3.0311,0;
Duplicates	CHEMBL110490_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110490_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110490_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110490_s0_p0.sdf