CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06209_s0_p0 (5722)

Formula C₂₀H₂₀FNO₃S

MW 373.44

InChIKey DTGLZDAWLRGWQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.8289

PSA 74.85

MR 101.82

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.40264

PM7_Total_Energy_ev -4439.15441

PM7_Electronic_Energy_ev -33968.89962

PM7_Dipole_Debye 1.44551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 377.73

PM7_COSMO_Volue_cubic_ang 435.6

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -4.4845

PM7_Electronigativity_ev 4.4845

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 2.3978466972695838

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

SMILES c1ccc(c(c1)C(C(=O)C2CC2)N3Cc4cc(sc4CC3)OC(=O)C)F

Canonical_SMILES CC(=O)Oc1sc2c(c1)CN(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

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/t19-/m1/s1

AuxInfo 1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCCCNOOOFSHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.7637,-1.7517,0;-4.7681,-2.7517,0;-3.8983,-1.2505,0;-3.8983,-3.2556,0;2.6938,-.3125,0;1.736,-.0012,0;-3.0286,-1.7544,0;-3.0241,-2.7595,0;1.736,1.0058,0;3.2858,.5023,0;-2.0155,-.0119,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;-3.1916,.9729,0;-3.957,.3293,0;0,1.0058,0;-3.0155,-.0133,0;4.2857,2.2344,0;-1.5143,-.8772,0;;-1.5168,.8549,0;5.7857,1.3685,0;4.2858,.5024,0;-2.1589,-3.2608,0;2.6938,1.3169,0;-5.1963,-1.501,0;-5.2018,-3.0004,0;-3.8983,-.7505,0;-3.9005,-3.7556,0;2.8483,-.788,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-3.4423,1.4056,0;-2.7221,1.1448,0;-4.2068,-.1038,0;-4.3402,.6504,0;-.4922,.918,0;-.1729,1.475,0;-3.102,-.5058,0;4.7187,2.4844,0;3.8527,1.9844,0;4.0357,2.6674,0;-1.2637,-1.3098,0;

Duplicates DB06209_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06209_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06209_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06209_s0_p0.sdf

Formula	C₂₀H₂₀FNO₃S
MW	373.44
InChIKey	DTGLZDAWLRGWQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.8289
PSA	74.85
MR	101.82
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.40264
PM7_Total_Energy_ev	-4439.15441
PM7_Electronic_Energy_ev	-33968.89962
PM7_Dipole_Debye	1.44551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	377.73
PM7_COSMO_Volue_cubic_ang	435.6
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-4.4845
PM7_Electronigativity_ev	4.4845
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	2.3978466972695838
OPENEYE_Name	[(5~{S})-5-[(1~{R})-2-cyclopropyl-1-(2-fluorophenyl)-2-oxo-ethyl]-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-2-yl] acetate
SMILES	c1ccc(c(c1)C(C(=O)C2CC2)N3Cc4cc(sc4CC3)OC(=O)C)F
Canonical_SMILES	CC(=O)Oc1sc2c(c1)CN(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
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/t19-/m1/s1
AuxInfo	1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCCCNOOOFSHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.7637,-1.7517,0;-4.7681,-2.7517,0;-3.8983,-1.2505,0;-3.8983,-3.2556,0;2.6938,-.3125,0;1.736,-.0012,0;-3.0286,-1.7544,0;-3.0241,-2.7595,0;1.736,1.0058,0;3.2858,.5023,0;-2.0155,-.0119,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;-3.1916,.9729,0;-3.957,.3293,0;0,1.0058,0;-3.0155,-.0133,0;4.2857,2.2344,0;-1.5143,-.8772,0;;-1.5168,.8549,0;5.7857,1.3685,0;4.2858,.5024,0;-2.1589,-3.2608,0;2.6938,1.3169,0;-5.1963,-1.501,0;-5.2018,-3.0004,0;-3.8983,-.7505,0;-3.9005,-3.7556,0;2.8483,-.788,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-3.4423,1.4056,0;-2.7221,1.1448,0;-4.2068,-.1038,0;-4.3402,.6504,0;-.4922,.918,0;-.1729,1.475,0;-3.102,-.5058,0;4.7187,2.4844,0;3.8527,1.9844,0;4.0357,2.6674,0;-1.2637,-1.3098,0;
Duplicates	DB06209_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06209_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06209_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06209_s0_p0.sdf