CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04947_p0 (5284)

Formula C₁₈H₂₁FINO₂

MW 429.27

InChIKey GTQLIPQFXVKRKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

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

logP 3.8218

PSA 29.54

MR 100.6

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.65507

PM7_Total_Energy_ev -3959.3465

PM7_Electronic_Energy_ev -30435.66578

PM7_Dipole_Debye 3.78361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 345.76

PM7_COSMO_Volue_cubic_ang 423.1

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 8.712

PM7_Global_Hardness_ev 4.356

PM7_Global_Softness_ev 0.2295684113865932

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -1.089

PM7_Electrophilicity_ev 2.3430123966942147

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

SMILES c1cc(ccc1C2CC3CCC(C2C(=O)OC)N3CC=CI)F

Canonical_SMILES I/C=C/CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(cc1)F)C(=O)OC

InChI 1/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3

InChI_3D 1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15+,16+,17-/m0/s1

AuxInfo 1/0/N:17,7,1,2,3,4,10,11,8,18,12,5,6,15,13,16,14,9,22,23,19,20,21/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCNOOFIHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;;s10;;s5s12;s9s13;s10s12;s11s14;;s7;s15s16s18;d9;s9s17;s6;s8;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;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;-2.1674,5.8193,0;-1.3541,6.4012,0;-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;-2.0701,4.8241,0;-1.9728,3.8288,0;-.3277,-1.374,0;-2.0369,-1.0939,0;3.9606,-.6303,0;-1.4514,7.3965,0;1.4357,1.088,0;1.027,-1.48,0;2.9217,.8526,0;2.5127,-1.7175,0;-2.6227,6.026,0;-.8988,6.1945,0;-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;-1.5725,4.8727,0;-2.5677,4.7754,0;

Duplicates DB04947_p0;DB15144_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04947_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04947_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04947_p0.sdf

Formula	C₁₈H₂₁FINO₂
MW	429.27
InChIKey	GTQLIPQFXVKRKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
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
logP	3.8218
PSA	29.54
MR	100.6
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.65507
PM7_Total_Energy_ev	-3959.3465
PM7_Electronic_Energy_ev	-30435.66578
PM7_Dipole_Debye	3.78361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	345.76
PM7_COSMO_Volue_cubic_ang	423.1
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	8.712
PM7_Global_Hardness_ev	4.356
PM7_Global_Softness_ev	0.2295684113865932
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-1.089
PM7_Electrophilicity_ev	2.3430123966942147
OPENEYE_Name	methyl (1~{R},2~{S},3~{S},5~{S},8~{S})-3-(4-fluorophenyl)-8-[(~{E})-3-iodoallyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1cc(ccc1C2CC3CCC(C2C(=O)OC)N3CC=CI)F
Canonical_SMILES	I/C=C/CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(cc1)F)C(=O)OC
InChI	1/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3
InChI_3D	1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15+,16+,17-/m0/s1
AuxInfo	1/0/N:17,7,1,2,3,4,10,11,8,18,12,5,6,15,13,16,14,9,22,23,19,20,21/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCNOOFIHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;;s10;;s5s12;s9s13;s10s12;s11s14;;s7;s15s16s18;d9;s9s17;s6;s8;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;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;-2.1674,5.8193,0;-1.3541,6.4012,0;-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;-2.0701,4.8241,0;-1.9728,3.8288,0;-.3277,-1.374,0;-2.0369,-1.0939,0;3.9606,-.6303,0;-1.4514,7.3965,0;1.4357,1.088,0;1.027,-1.48,0;2.9217,.8526,0;2.5127,-1.7175,0;-2.6227,6.026,0;-.8988,6.1945,0;-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;-1.5725,4.8727,0;-2.5677,4.7754,0;
Duplicates	DB04947_p0;DB15144_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04947_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04947_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04947_p0.sdf