CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105693_s0_p7 (5909)

Formula C₁₈H₂₄FINO₂

MW 432.3

InChIKey ZGXAYJRDGRNZLT-CHYDWJIANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 5

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 4.17

logP 3.9124

PSA 30.74

MR 101.884

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.36125

PM7_Total_Energy_ev -3994.42976

PM7_Electronic_Energy_ev -31404.78217

PM7_Dipole_Debye 18.97724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.885

PM7_LUMO_Energy_ev -3.426

PM7_COSMO_Area_square_ang 355.42

PM7_COSMO_Volue_cubic_ang 424.03

PM7_Electron_Affinity_ev 3.426

PM7_Ionization_Energy_ev 10.885

PM7_Energy_Gap_ev 7.459

PM7_Global_Hardness_ev 3.7295

PM7_Global_Softness_ev 0.2681324574339724

PM7_Chemical_Potential_ev -7.1555

PM7_Electronigativity_ev 7.1555

PM7_Back_Donation_Energy_ev -0.932375

PM7_Electrophilicity_ev 6.864349141976136

OPENEYE_Name 3-fluoropropyl (1~{R},2~{S},3~{R},5~{S},8~{S})-3-(4-iodophenyl)-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate

SMILES c1cc(ccc1C2CC3CCC(C2C(=O)OCCCF)[NH+]3C)I

Canonical_SMILES FCCCOC(=O)[C@@H]1[C@H]2CC[C@H]([N@@H+]2C)C[C@H]1c1ccc(cc1)I

InChI 1/C18H23FINO2/c1-21-14-7-8-16(21)17(18(22)23-10-2-9-19)15(11-14)12-3-5-13(20)6-4-12/h3-6,14-17H,2,7-11H2,1H3/p+1/fC18H24FINO2/h21H/q+1

InChI_3D 1S/C18H23FINO2/c1-21-14-7-8-16(21)17(18(22)23-10-2-9-19)15(11-14)12-3-5-13(20)6-4-12/h3-6,14-17H,2,7-11H2,1H3/p+1/t14-,15-,16+,17-/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,4,8,9,18,17,10,5,6,13,11,14,12,7,22,23,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOFIHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s10;s7s11;s8s10;s9s12;;;s16;s16;s13s14s15;d7;s7s17;s18;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:1.6152,.6213,0;1.3425,-1.0921,0;2.6079,.4634,0;2.3352,-1.2501,0;.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;-2.8595,4.2911,0;-2.3604,-3.0676,0;-2.1987,-2.0807,0;-2.5221,-4.0544,0;-1.9728,3.8288,0;-.3277,-1.374,0;-2.0369,-1.0939,0;-2.6839,-5.0413,0;3.9606,-.6303,0;1.4357,1.088,0;1.027,-1.48,0;2.9217,.8526,0;2.5127,-1.7175,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-2.8538,-2.9867,0;-1.867,-3.1484,0;-1.7052,-2.1616,0;-2.6921,-1.9999,0;-2.0287,-4.1353,0;-3.0155,-3.9735,0;-1.5826,4.1415,0;

Duplicates CHEMBL105693_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105693_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105693_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105693_s0_p7.sdf

Formula	C₁₈H₂₄FINO₂
MW	432.3
InChIKey	ZGXAYJRDGRNZLT-CHYDWJIANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	5
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	4.17
logP	3.9124
PSA	30.74
MR	101.884
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.36125
PM7_Total_Energy_ev	-3994.42976
PM7_Electronic_Energy_ev	-31404.78217
PM7_Dipole_Debye	18.97724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.885
PM7_LUMO_Energy_ev	-3.426
PM7_COSMO_Area_square_ang	355.42
PM7_COSMO_Volue_cubic_ang	424.03
PM7_Electron_Affinity_ev	3.426
PM7_Ionization_Energy_ev	10.885
PM7_Energy_Gap_ev	7.459
PM7_Global_Hardness_ev	3.7295
PM7_Global_Softness_ev	0.2681324574339724
PM7_Chemical_Potential_ev	-7.1555
PM7_Electronigativity_ev	7.1555
PM7_Back_Donation_Energy_ev	-0.932375
PM7_Electrophilicity_ev	6.864349141976136
OPENEYE_Name	3-fluoropropyl (1~{R},2~{S},3~{R},5~{S},8~{S})-3-(4-iodophenyl)-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1cc(ccc1C2CC3CCC(C2C(=O)OCCCF)[NH+]3C)I
Canonical_SMILES	FCCCOC(=O)[C@@H]1[C@H]2CC[C@H]([N@@H+]2C)C[C@H]1c1ccc(cc1)I
InChI	1/C18H23FINO2/c1-21-14-7-8-16(21)17(18(22)23-10-2-9-19)15(11-14)12-3-5-13(20)6-4-12/h3-6,14-17H,2,7-11H2,1H3/p+1/fC18H24FINO2/h21H/q+1
InChI_3D	1S/C18H23FINO2/c1-21-14-7-8-16(21)17(18(22)23-10-2-9-19)15(11-14)12-3-5-13(20)6-4-12/h3-6,14-17H,2,7-11H2,1H3/p+1/t14-,15-,16+,17-/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,4,8,9,18,17,10,5,6,13,11,14,12,7,22,23,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOFIHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s10;s7s11;s8s10;s9s12;;;s16;s16;s13s14s15;d7;s7s17;s18;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:1.6152,.6213,0;1.3425,-1.0921,0;2.6079,.4634,0;2.3352,-1.2501,0;.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;-2.8595,4.2911,0;-2.3604,-3.0676,0;-2.1987,-2.0807,0;-2.5221,-4.0544,0;-1.9728,3.8288,0;-.3277,-1.374,0;-2.0369,-1.0939,0;-2.6839,-5.0413,0;3.9606,-.6303,0;1.4357,1.088,0;1.027,-1.48,0;2.9217,.8526,0;2.5127,-1.7175,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-2.8538,-2.9867,0;-1.867,-3.1484,0;-1.7052,-2.1616,0;-2.6921,-1.9999,0;-2.0287,-4.1353,0;-3.0155,-3.9735,0;-1.5826,4.1415,0;
Duplicates	CHEMBL105693_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105693_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105693_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105693_s0_p7.sdf