CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110735_p0 (11616)

Formula C₁₂H₂₄FNO

MW 217.33

InChIKey FBOPPMAXHSCKLT-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 9

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 2.89

logP 3.2611

PSA 46.25

MR 63.2442

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.62265

PM7_Total_Energy_ev -2745.36698

PM7_Electronic_Energy_ev -17645.20353

PM7_Dipole_Debye 5.07875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.698

PM7_LUMO_Energy_ev 0.695

PM7_COSMO_Area_square_ang 273.25

PM7_COSMO_Volue_cubic_ang 315.8

PM7_Electron_Affinity_ev -0.695

PM7_Ionization_Energy_ev 9.698

PM7_Energy_Gap_ev 10.393

PM7_Global_Hardness_ev 5.1965

PM7_Global_Softness_ev 0.192437217357837

PM7_Chemical_Potential_ev -4.5015

PM7_Electronigativity_ev 4.5015

PM7_Back_Donation_Energy_ev -1.299125

PM7_Electrophilicity_ev 1.9497259934571347

OPENEYE_Name (~{E},2~{S},3~{S})-2-amino-3-fluoro-dodec-4-en-1-ol

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

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

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

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

AuxInfo 1/0/N:3,5,7,9,8,6,4,1,2,10,11,12,15,13,14/rA:39cCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s3;s4;s5;s6;s7s8;;s2;s10s11;s12;s10;s11;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;-3.5,6.0622,0;-.5,.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;1.5,-4.3301,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.799,-2.3481,0;1.366,-1.5981,0;1.25,-4.7631,0;

Duplicates CHEMBL110735_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110735_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110735_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110735_p0.sdf

Formula	C₁₂H₂₄FNO
MW	217.33
InChIKey	FBOPPMAXHSCKLT-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	9
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	2.89
logP	3.2611
PSA	46.25
MR	63.2442
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.62265
PM7_Total_Energy_ev	-2745.36698
PM7_Electronic_Energy_ev	-17645.20353
PM7_Dipole_Debye	5.07875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.698
PM7_LUMO_Energy_ev	0.695
PM7_COSMO_Area_square_ang	273.25
PM7_COSMO_Volue_cubic_ang	315.8
PM7_Electron_Affinity_ev	-0.695
PM7_Ionization_Energy_ev	9.698
PM7_Energy_Gap_ev	10.393
PM7_Global_Hardness_ev	5.1965
PM7_Global_Softness_ev	0.192437217357837
PM7_Chemical_Potential_ev	-4.5015
PM7_Electronigativity_ev	4.5015
PM7_Back_Donation_Energy_ev	-1.299125
PM7_Electrophilicity_ev	1.9497259934571347
OPENEYE_Name	(~{E},2~{S},3~{S})-2-amino-3-fluoro-dodec-4-en-1-ol
SMILES	C(=CC(C(CO)N)F)CCCCCCC
Canonical_SMILES	CCCCCCC/C=C/[C@@H]([C@H](CO)N)F
InChI	1/C12H24FNO/c1-2-3-4-5-6-7-8-9-11(13)12(14)10-15/h8-9,11-12,15H,2-7,10,14H2,1H3
InChI_3D	1S/C12H24FNO/c1-2-3-4-5-6-7-8-9-11(13)12(14)10-15/h8-9,11-12,15H,2-7,10,14H2,1H3/b9-8+/t11-,12-/m0/s1
AuxInfo	1/0/N:3,5,7,9,8,6,4,1,2,10,11,12,15,13,14/rA:39cCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s3;s4;s5;s6;s7s8;;s2;s10s11;s12;s10;s11;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;-3.5,6.0622,0;-.5,.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;1.5,-4.3301,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.799,-2.3481,0;1.366,-1.5981,0;1.25,-4.7631,0;
Duplicates	CHEMBL110735_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110735_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110735_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110735_p0.sdf