CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08824_p0 (8457)

Formula C₁₈H₂₃FINO₂

MW 431.29

InChIKey HXWLAJVUJSVENX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 3.6982

PSA 29.54

MR 100.921

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.70487

PM7_Total_Energy_ev -3986.95228

PM7_Electronic_Energy_ev -31260.43259

PM7_Dipole_Debye 3.94263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 350.02

PM7_COSMO_Volue_cubic_ang 428.78

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 8.505

PM7_Global_Hardness_ev 4.2525

PM7_Global_Softness_ev 0.23515579071134626

PM7_Chemical_Potential_ev -4.4875

PM7_Electronigativity_ev 4.4875

PM7_Back_Donation_Energy_ev -1.063125

PM7_Electrophilicity_ev 2.367743239271017

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

SMILES c1cc(ccc1C2CC3CCC(C2C(=O)OC)N3CCCF)I

Canonical_SMILES FCCCN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(cc1)I)C(=O)OC

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

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

AuxInfo 1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCNOOFIHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s10;s7s11;s8s10;s9s12;;;s16;s16;s13s14s17;d7;s7s15;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;/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;-2.1987,-2.0807,0;-2.1674,5.8193,0;-2.0701,4.8241,0;-2.2647,6.8146,0;-1.9728,3.8288,0;-.3277,-1.374,0;-2.0369,-1.0939,0;-2.362,7.8098,0;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;-1.7052,-2.1616,0;-2.6921,-1.9999,0;-2.2795,-2.5742,0;-1.6697,5.868,0;-2.665,5.7707,0;-1.5725,4.8727,0;-2.5677,4.7754,0;-2.7623,6.7659,0;-1.767,6.8632,0;

Duplicates DB08824_p0;DB16913_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08824_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08824_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08824_p0.sdf

Formula	C₁₈H₂₃FINO₂
MW	431.29
InChIKey	HXWLAJVUJSVENX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	3.6982
PSA	29.54
MR	100.921
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.70487
PM7_Total_Energy_ev	-3986.95228
PM7_Electronic_Energy_ev	-31260.43259
PM7_Dipole_Debye	3.94263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	350.02
PM7_COSMO_Volue_cubic_ang	428.78
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	8.505
PM7_Global_Hardness_ev	4.2525
PM7_Global_Softness_ev	0.23515579071134626
PM7_Chemical_Potential_ev	-4.4875
PM7_Electronigativity_ev	4.4875
PM7_Back_Donation_Energy_ev	-1.063125
PM7_Electrophilicity_ev	2.367743239271017
OPENEYE_Name	methyl (1~{R},2~{S},3~{S},5~{S},8~{S})-8-(3-fluoropropyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1cc(ccc1C2CC3CCC(C2C(=O)OC)N3CCCF)I
Canonical_SMILES	FCCCN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(cc1)I)C(=O)OC
InChI	1/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3
InChI_3D	1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1
AuxInfo	1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCNOOFIHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s10;s7s11;s8s10;s9s12;;;s16;s16;s13s14s17;d7;s7s15;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;/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;-2.1987,-2.0807,0;-2.1674,5.8193,0;-2.0701,4.8241,0;-2.2647,6.8146,0;-1.9728,3.8288,0;-.3277,-1.374,0;-2.0369,-1.0939,0;-2.362,7.8098,0;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;-1.7052,-2.1616,0;-2.6921,-1.9999,0;-2.2795,-2.5742,0;-1.6697,5.868,0;-2.665,5.7707,0;-1.5725,4.8727,0;-2.5677,4.7754,0;-2.7623,6.7659,0;-1.767,6.8632,0;
Duplicates	DB08824_p0;DB16913_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08824_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08824_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08824_p0.sdf