CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08195 (7765)

Formula C₁₈H₂₁F₂N₃O₇S

MW 461.44

InChIKey YKWHKILAGONYKL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 2.08958

PSA 143.41

MR 105.243

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.33402

PM7_Total_Energy_ev -6227.04572

PM7_Electronic_Energy_ev -50026.63517

PM7_Dipole_Debye 5.37127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 423.2

PM7_COSMO_Volue_cubic_ang 510.69

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 8.886

PM7_Global_Hardness_ev 4.443

PM7_Global_Softness_ev 0.22507314877335133

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -1.11075

PM7_Electrophilicity_ev 2.6766969390051765

OPENEYE_Name [(1~{R})-2-(cyanomethylamino)-1-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-2-oxo-ethyl] morpholine-4-carboxylate

SMILES C(#N)CNC(=O)C(CS(=O)(=O)Cc1ccccc1OC(F)F)OC(=O)N2CCOCC2

Canonical_SMILES N#CCNC(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)OC(=O)N1CCOCC1

InChI 1/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/f/h22H

InChI_3D 1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,14,10,11,12,13,15,16,6,7,17,8,18,9,29,30,19,21,20,22,23,24,25,26,27,28,31/E:(7,8)(9,10)(19,20)(26,27)/F:m/E:m/CRV:31.6/rA:52cCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;;s10;s11;s1;s6;;s8s16;;t1;s9s10s11;s8s14;d8;d9;;;s12s13;s7s18;s9s17;s18;s18;s15s16d24d25;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;/rC:5.2335,-2.1315,0;2.6056,-8.4976,0;1.7425,-9.0026,0;2.6055,-7.4975,0;.8705,-8.5026,0;1.7335,-6.9975,0;.8616,-7.4975,0;2.7335,-2.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.2335,-2.1315,0;1.7335,-5.9975,0;1.7335,-3.9975,0;1.7335,-2.9975,0;-.8705,-7.5026,0;6.2335,-2.1315,0;.8675,-.4975,0;3.2335,-2.1315,0;3.2335,-3.8635,0;.0015,-1.9975,0;.7335,-4.9975,0;2.7335,-4.9975,0;.8675,1.5129,0;-.0059,-7.0001,0;1.7335,-1.9975,0;-1.373,-6.6381,0;-1.735,-8.0052,0;1.7335,-4.9975,0;3.0393,-8.7463,0;1.7447,-9.5026,0;3.0382,-7.2469,0;.4389,-8.7552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.2335,-2.6315,0;4.2335,-1.6315,0;1.2335,-5.9975,0;2.2335,-5.9975,0;2.2335,-3.9975,0;1.2335,-3.9975,0;1.2335,-2.9975,0;-.6192,-7.9349,0;2.9835,-1.6985,0;

Duplicates DB08195

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08195.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08195.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08195.sdf

Formula	C₁₈H₂₁F₂N₃O₇S
MW	461.44
InChIKey	YKWHKILAGONYKL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	2.08958
PSA	143.41
MR	105.243
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.33402
PM7_Total_Energy_ev	-6227.04572
PM7_Electronic_Energy_ev	-50026.63517
PM7_Dipole_Debye	5.37127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	423.2
PM7_COSMO_Volue_cubic_ang	510.69
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	8.886
PM7_Global_Hardness_ev	4.443
PM7_Global_Softness_ev	0.22507314877335133
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-1.11075
PM7_Electrophilicity_ev	2.6766969390051765
OPENEYE_Name	[(1~{R})-2-(cyanomethylamino)-1-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-2-oxo-ethyl] morpholine-4-carboxylate
SMILES	C(#N)CNC(=O)C(CS(=O)(=O)Cc1ccccc1OC(F)F)OC(=O)N2CCOCC2
Canonical_SMILES	N#CCNC(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)OC(=O)N1CCOCC1
InChI	1/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/f/h22H
InChI_3D	1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,14,10,11,12,13,15,16,6,7,17,8,18,9,29,30,19,21,20,22,23,24,25,26,27,28,31/E:(7,8)(9,10)(19,20)(26,27)/F:m/E:m/CRV:31.6/rA:52cCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;;s10;s11;s1;s6;;s8s16;;t1;s9s10s11;s8s14;d8;d9;;;s12s13;s7s18;s9s17;s18;s18;s15s16d24d25;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;/rC:5.2335,-2.1315,0;2.6056,-8.4976,0;1.7425,-9.0026,0;2.6055,-7.4975,0;.8705,-8.5026,0;1.7335,-6.9975,0;.8616,-7.4975,0;2.7335,-2.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.2335,-2.1315,0;1.7335,-5.9975,0;1.7335,-3.9975,0;1.7335,-2.9975,0;-.8705,-7.5026,0;6.2335,-2.1315,0;.8675,-.4975,0;3.2335,-2.1315,0;3.2335,-3.8635,0;.0015,-1.9975,0;.7335,-4.9975,0;2.7335,-4.9975,0;.8675,1.5129,0;-.0059,-7.0001,0;1.7335,-1.9975,0;-1.373,-6.6381,0;-1.735,-8.0052,0;1.7335,-4.9975,0;3.0393,-8.7463,0;1.7447,-9.5026,0;3.0382,-7.2469,0;.4389,-8.7552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.2335,-2.6315,0;4.2335,-1.6315,0;1.2335,-5.9975,0;2.2335,-5.9975,0;2.2335,-3.9975,0;1.2335,-3.9975,0;1.2335,-2.9975,0;-.6192,-7.9349,0;2.9835,-1.6985,0;
Duplicates	DB08195
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08195.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08195.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08195.sdf