CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06209_s0_p7 (5723)

Formula C₂₀H₂₁FNO₃S

MW 374.45

InChIKey DTGLZDAWLRGWQN-KAYCYTQYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 4.0431

PSA 76.05

MR 102.783

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.61499

PM7_Total_Energy_ev -4446.82396

PM7_Electronic_Energy_ev -34506.12537

PM7_Dipole_Debye 3.34665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.952

PM7_LUMO_Energy_ev -4.046

PM7_COSMO_Area_square_ang 376.26

PM7_COSMO_Volue_cubic_ang 436.74

PM7_Electron_Affinity_ev 4.046

PM7_Ionization_Energy_ev 11.952

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -7.999

PM7_Electronigativity_ev 7.999

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 8.093093979256262

OPENEYE_Name [(5~{S})-5-[(1~{R})-2-cyclopropyl-1-(2-fluorophenyl)-2-oxo-ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-2-yl] acetate

SMILES c1ccc(c(c1)C(C(=O)C2CC2)[NH+]3Cc4cc(sc4CC3)OC(=O)C)F

Canonical_SMILES CC(=O)Oc1sc2c(c1)C[N@H+](CC2)[C@H](c1ccccc1F)C(=O)C1CC1

InChI 1/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3/p+1/fC20H21FNO3S/h22H/q+1

InChI_3D 1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,15,16,14,17,5,13,12,18,6,7,8,9,10,20,11,25,21,23,22,24,26/E:(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+OOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d6;d5;;;s6;s9;;s15;s14;s11s15s16;s12;s7s11;s13s17s20;d11;d12;s10s12;s8;s9s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;/rC:-.881,-4.9985,0;-1.8645,-5.1798,0;-.5409,-4.0581,0;-2.5144,-4.4129,0;2.6938,-.3125,0;1.736,-.0012,0;-1.1907,-3.2912,0;-2.1808,-3.4648,0;1.736,1.0058,0;3.2858,.5023,0;-1.5357,-1.3054,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;-2.8448,.4162,0;-2.3468,1.2834,0;0,1.0058,0;-1.8429,.4174,0;4.2857,2.2344,0;-.5954,-1.6456,0;;-2.3005,-1.9497,0;5.7857,1.3685,0;4.2858,.5024,0;-2.8273,-2.7019,0;2.6938,1.3169,0;-.5578,-5.3799,0;-2.0325,-5.6507,0;-.0487,-3.9696,0;-3.0061,-4.5036,0;2.8483,-.788,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-3.315,.5863,0;-2.9309,-.0763,0;-1.9647,1.6059,0;-2.7307,1.6038,0;-.4922,.918,0;-.1729,1.475,0;-1.3735,.5897,0;4.7187,2.4844,0;3.8527,1.9844,0;4.0357,2.6674,0;-.1252,-1.8157,0;-.4925,.0863,0;

Duplicates DB06209_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06209_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06209_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06209_s0_p7.sdf

Formula	C₂₀H₂₁FNO₃S
MW	374.45
InChIKey	DTGLZDAWLRGWQN-KAYCYTQYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	4.0431
PSA	76.05
MR	102.783
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.61499
PM7_Total_Energy_ev	-4446.82396
PM7_Electronic_Energy_ev	-34506.12537
PM7_Dipole_Debye	3.34665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.952
PM7_LUMO_Energy_ev	-4.046
PM7_COSMO_Area_square_ang	376.26
PM7_COSMO_Volue_cubic_ang	436.74
PM7_Electron_Affinity_ev	4.046
PM7_Ionization_Energy_ev	11.952
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-7.999
PM7_Electronigativity_ev	7.999
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	8.093093979256262
OPENEYE_Name	[(5~{S})-5-[(1~{R})-2-cyclopropyl-1-(2-fluorophenyl)-2-oxo-ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-2-yl] acetate
SMILES	c1ccc(c(c1)C(C(=O)C2CC2)[NH+]3Cc4cc(sc4CC3)OC(=O)C)F
Canonical_SMILES	CC(=O)Oc1sc2c(c1)C[N@H+](CC2)[C@H](c1ccccc1F)C(=O)C1CC1
InChI	1/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3/p+1/fC20H21FNO3S/h22H/q+1
InChI_3D	1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,15,16,14,17,5,13,12,18,6,7,8,9,10,20,11,25,21,23,22,24,26/E:(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+OOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d6;d5;;;s6;s9;;s15;s14;s11s15s16;s12;s7s11;s13s17s20;d11;d12;s10s12;s8;s9s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;/rC:-.881,-4.9985,0;-1.8645,-5.1798,0;-.5409,-4.0581,0;-2.5144,-4.4129,0;2.6938,-.3125,0;1.736,-.0012,0;-1.1907,-3.2912,0;-2.1808,-3.4648,0;1.736,1.0058,0;3.2858,.5023,0;-1.5357,-1.3054,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;-2.8448,.4162,0;-2.3468,1.2834,0;0,1.0058,0;-1.8429,.4174,0;4.2857,2.2344,0;-.5954,-1.6456,0;;-2.3005,-1.9497,0;5.7857,1.3685,0;4.2858,.5024,0;-2.8273,-2.7019,0;2.6938,1.3169,0;-.5578,-5.3799,0;-2.0325,-5.6507,0;-.0487,-3.9696,0;-3.0061,-4.5036,0;2.8483,-.788,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-3.315,.5863,0;-2.9309,-.0763,0;-1.9647,1.6059,0;-2.7307,1.6038,0;-.4922,.918,0;-.1729,1.475,0;-1.3735,.5897,0;4.7187,2.4844,0;3.8527,1.9844,0;4.0357,2.6674,0;-.1252,-1.8157,0;-.4925,.0863,0;
Duplicates	DB06209_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06209_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06209_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06209_s0_p7.sdf