CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110490_s0_p7 (11334)

Formula C₁₂H₂₅FNO

MW 218.34

InChIKey NUKOQERHZGCBSE-UNSRDFCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 1.844

PSA 47.87

MR 64.5019

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.92992

PM7_Total_Energy_ev -2752.62005

PM7_Electronic_Energy_ev -16911.62917

PM7_Dipole_Debye 14.8073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.059

PM7_LUMO_Energy_ev -4.09

PM7_COSMO_Area_square_ang 296.88

PM7_COSMO_Volue_cubic_ang 307.07

PM7_Electron_Affinity_ev 4.09

PM7_Ionization_Energy_ev 13.059

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -8.5745

PM7_Electronigativity_ev 8.5745

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 8.197352018062213

OPENEYE_Name [(~{E},1~{R},4~{S})-4-fluoro-1-(hydroxymethyl)undec-2-enyl]ammonium

SMILES C(=CC(CCCCCCC)F)C(CO)[NH3+]

Canonical_SMILES CCCCCCC[C@@H](/C=C/[C@H](CO)[NH3+])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/p+1/fC12H25FNO/h14H/q+1

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/p+1/b9-8+/t11-,12+/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,2,1,10,12,11,15,13,14/F:m/rA:40cCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;/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;.366,1.366,0;-.5,.866,0;0,-1.7321,0;-1.366,.366,0;1.2321,1.866,0;.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;.616,.933,0;.116,1.799,0;-.75,1.299,0;-.433,-1.9821,0;-1.616,.799,0;-1.116,-.067,0;1.6651,1.616,0;-1.799,.116,0;

Duplicates CHEMBL110490_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110490_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110490_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110490_s0_p7.sdf

Formula	C₁₂H₂₅FNO
MW	218.34
InChIKey	NUKOQERHZGCBSE-UNSRDFCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	1.844
PSA	47.87
MR	64.5019
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.92992
PM7_Total_Energy_ev	-2752.62005
PM7_Electronic_Energy_ev	-16911.62917
PM7_Dipole_Debye	14.8073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.059
PM7_LUMO_Energy_ev	-4.09
PM7_COSMO_Area_square_ang	296.88
PM7_COSMO_Volue_cubic_ang	307.07
PM7_Electron_Affinity_ev	4.09
PM7_Ionization_Energy_ev	13.059
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-8.5745
PM7_Electronigativity_ev	8.5745
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	8.197352018062213
OPENEYE_Name	[(~{E},1~{R},4~{S})-4-fluoro-1-(hydroxymethyl)undec-2-enyl]ammonium
SMILES	C(=CC(CCCCCCC)F)C(CO)[NH3+]
Canonical_SMILES	CCCCCCC[C@@H](/C=C/[C@H](CO)[NH3+])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/p+1/fC12H25FNO/h14H/q+1
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/p+1/b9-8+/t11-,12+/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,2,1,10,12,11,15,13,14/F:m/rA:40cCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;/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;.366,1.366,0;-.5,.866,0;0,-1.7321,0;-1.366,.366,0;1.2321,1.866,0;.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;.616,.933,0;.116,1.799,0;-.75,1.299,0;-.433,-1.9821,0;-1.616,.799,0;-1.116,-.067,0;1.6651,1.616,0;-1.799,.116,0;
Duplicates	CHEMBL110490_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110490_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110490_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110490_s0_p7.sdf