CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105089_s0_p7 (5287)

Formula C₁₈H₂₅FNO₂

MW 306.4

InChIKey FINHZXQVDAIUFR-IASFTUKJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.2261

PSA 30.74

MR 89.3257

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.81367

PM7_Total_Energy_ev -3784.63109

PM7_Electronic_Energy_ev -29679.59484

PM7_Dipole_Debye 3.39229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.024

PM7_LUMO_Energy_ev -3.502

PM7_COSMO_Area_square_ang 321.82

PM7_COSMO_Volue_cubic_ang 380

PM7_Electron_Affinity_ev 3.502

PM7_Ionization_Energy_ev 12.024

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -7.763

PM7_Electronigativity_ev 7.763

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 7.071599272471251

OPENEYE_Name methyl (1~{R},2~{S},3~{R},5~{S},8~{S})-8-(2-fluoroethyl)-3-(p-tolyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate

SMILES c1cc(ccc1C2CC3CCC(C2C(=O)OC)[NH+]3CCF)C

Canonical_SMILES FCC[N@H+]1[C@H]2CC[C@@H]1[C@H]([C@@H](C2)c1ccc(cc1)C)C(=O)OC

InChI 1/C18H24FNO2/c1-12-3-5-13(6-4-12)15-11-14-7-8-16(20(14)10-9-19)17(15)18(21)22-2/h3-6,14-17H,7-11H2,1-2H3/p+1/fC18H25FNO2/h20H/q+1

InChI_3D 1S/C18H24FNO2/c1-12-3-5-13(6-4-12)15-11-14-7-8-16(20(14)10-9-19)17(15)18(21)22-2/h3-6,14-17H,7-11H2,1-2H3/p+1/t14-,15-,16+,17-/m0/s1

AuxInfo 1/1/N:15,16,3,4,1,2,8,9,18,17,10,6,5,13,11,14,12,7,22,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s10;s7s11;s8s10;s9s12;s6;;;s17;s13s14s17;d7;s7s16;s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:1.3425,-1.0921,0;1.6152,.6213,0;2.3352,-1.2501,0;2.6079,.4634,0;.9876,-.1572,0;2.973,-.4732,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;3.9606,-.6303,0;-2.1987,-2.0807,0;-2.8595,4.2911,0;-3.7462,4.7535,0;-1.9728,3.8288,0;-.3277,-1.374,0;-2.0369,-1.0939,0;-4.6329,5.2158,0;1.027,-1.48,0;1.4357,1.088,0;2.5127,-1.7175,0;2.9217,.8526,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;3.882,-1.1241,0;4.0391,-.1366,0;4.4543,-.7089,0;-1.7052,-2.1616,0;-2.6921,-1.9999,0;-2.2795,-2.5742,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-3.515,5.1968,0;-3.9774,4.3101,0;-1.5826,4.1415,0;

Duplicates CHEMBL105089_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105089_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105089_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105089_s0_p7.sdf

Formula	C₁₈H₂₅FNO₂
MW	306.4
InChIKey	FINHZXQVDAIUFR-IASFTUKJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.2261
PSA	30.74
MR	89.3257
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.81367
PM7_Total_Energy_ev	-3784.63109
PM7_Electronic_Energy_ev	-29679.59484
PM7_Dipole_Debye	3.39229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.024
PM7_LUMO_Energy_ev	-3.502
PM7_COSMO_Area_square_ang	321.82
PM7_COSMO_Volue_cubic_ang	380
PM7_Electron_Affinity_ev	3.502
PM7_Ionization_Energy_ev	12.024
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-7.763
PM7_Electronigativity_ev	7.763
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	7.071599272471251
OPENEYE_Name	methyl (1~{R},2~{S},3~{R},5~{S},8~{S})-8-(2-fluoroethyl)-3-(p-tolyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1cc(ccc1C2CC3CCC(C2C(=O)OC)[NH+]3CCF)C
Canonical_SMILES	FCC[N@H+]1[C@H]2CC[C@@H]1[C@H]([C@@H](C2)c1ccc(cc1)C)C(=O)OC
InChI	1/C18H24FNO2/c1-12-3-5-13(6-4-12)15-11-14-7-8-16(20(14)10-9-19)17(15)18(21)22-2/h3-6,14-17H,7-11H2,1-2H3/p+1/fC18H25FNO2/h20H/q+1
InChI_3D	1S/C18H24FNO2/c1-12-3-5-13(6-4-12)15-11-14-7-8-16(20(14)10-9-19)17(15)18(21)22-2/h3-6,14-17H,7-11H2,1-2H3/p+1/t14-,15-,16+,17-/m0/s1
AuxInfo	1/1/N:15,16,3,4,1,2,8,9,18,17,10,6,5,13,11,14,12,7,22,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s10;s7s11;s8s10;s9s12;s6;;;s17;s13s14s17;d7;s7s16;s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:1.3425,-1.0921,0;1.6152,.6213,0;2.3352,-1.2501,0;2.6079,.4634,0;.9876,-.1572,0;2.973,-.4732,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;3.9606,-.6303,0;-2.1987,-2.0807,0;-2.8595,4.2911,0;-3.7462,4.7535,0;-1.9728,3.8288,0;-.3277,-1.374,0;-2.0369,-1.0939,0;-4.6329,5.2158,0;1.027,-1.48,0;1.4357,1.088,0;2.5127,-1.7175,0;2.9217,.8526,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;3.882,-1.1241,0;4.0391,-.1366,0;4.4543,-.7089,0;-1.7052,-2.1616,0;-2.6921,-1.9999,0;-2.2795,-2.5742,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-3.515,5.1968,0;-3.9774,4.3101,0;-1.5826,4.1415,0;
Duplicates	CHEMBL105089_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105089_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105089_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105089_s0_p7.sdf