CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110735_p7 (11617)

Formula C₁₂H₂₅FNO

MW 218.34

InChIKey FBOPPMAXHSCKLT-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 9

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 2.89

logP 1.844

PSA 47.87

MR 64.5019

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.18309

PM7_Total_Energy_ev -2752.55654

PM7_Electronic_Energy_ev -17844.84404

PM7_Dipole_Debye 12.47212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.384

PM7_LUMO_Energy_ev -3.83

PM7_COSMO_Area_square_ang 277.5

PM7_COSMO_Volue_cubic_ang 317.8

PM7_Electron_Affinity_ev 3.83

PM7_Ionization_Energy_ev 13.384

PM7_Energy_Gap_ev 9.554

PM7_Global_Hardness_ev 4.777

PM7_Global_Softness_ev 0.20933640360058614

PM7_Chemical_Potential_ev -8.607

PM7_Electronigativity_ev 8.607

PM7_Back_Donation_Energy_ev -1.19425

PM7_Electrophilicity_ev 7.753867385388319

OPENEYE_Name [(~{E},1~{S},2~{S})-2-fluoro-1-(hydroxymethyl)undec-3-enyl]ammonium

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

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

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

AuxInfo 1/1/N:3,5,7,9,8,6,4,1,2,10,11,12,15,13,14/F:m/rA:40cCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;/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;-3.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-2.5,-1.866,0;-4.5,-.866,0;-1.5,.134,0;.5,0,0;-.25,-1.299,0;-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;-3.5,-.366,0;-3.5,-1.366,0;-1.5,-1.366,0;-2.5,-.366,0;-3,-1.866,0;-2,-1.866,0;-4.75,-.433,0;-2.5,-2.366,0;

Duplicates CHEMBL110735_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110735_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110735_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110735_p7.sdf

Formula	C₁₂H₂₅FNO
MW	218.34
InChIKey	FBOPPMAXHSCKLT-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	9
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	2.89
logP	1.844
PSA	47.87
MR	64.5019
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.18309
PM7_Total_Energy_ev	-2752.55654
PM7_Electronic_Energy_ev	-17844.84404
PM7_Dipole_Debye	12.47212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.384
PM7_LUMO_Energy_ev	-3.83
PM7_COSMO_Area_square_ang	277.5
PM7_COSMO_Volue_cubic_ang	317.8
PM7_Electron_Affinity_ev	3.83
PM7_Ionization_Energy_ev	13.384
PM7_Energy_Gap_ev	9.554
PM7_Global_Hardness_ev	4.777
PM7_Global_Softness_ev	0.20933640360058614
PM7_Chemical_Potential_ev	-8.607
PM7_Electronigativity_ev	8.607
PM7_Back_Donation_Energy_ev	-1.19425
PM7_Electrophilicity_ev	7.753867385388319
OPENEYE_Name	[(~{E},1~{S},2~{S})-2-fluoro-1-(hydroxymethyl)undec-3-enyl]ammonium
SMILES	C(=CC(C(CO)[NH3+])F)CCCCCCC
Canonical_SMILES	CCCCCCC/C=C/[C@@H]([C@H](CO)[NH3+])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/p+1/fC12H25FNO/h14H/q+1
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/p+1/b9-8+/t11-,12-/m0/s1
AuxInfo	1/1/N:3,5,7,9,8,6,4,1,2,10,11,12,15,13,14/F:m/rA:40cCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;/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;-3.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-2.5,-1.866,0;-4.5,-.866,0;-1.5,.134,0;.5,0,0;-.25,-1.299,0;-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;-3.5,-.366,0;-3.5,-1.366,0;-1.5,-1.366,0;-2.5,-.366,0;-3,-1.866,0;-2,-1.866,0;-4.75,-.433,0;-2.5,-2.366,0;
Duplicates	CHEMBL110735_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110735_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110735_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110735_p7.sdf