CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12426 (10188)

Formula C₂₁H₂₀F₇N₃O₄S

MW 543.47

InChIKey YUUGYIUSCYNSQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 2.99

logP 5.0187

PSA 88.19

MR 119.757

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -451.61885

PM7_Total_Energy_ev -8026.02833

PM7_Electronic_Energy_ev -63563.49172

PM7_Dipole_Debye 5.17973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 452.86

PM7_COSMO_Volue_cubic_ang 553.82

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -5.2625

PM7_Electronigativity_ev 5.2625

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 3.446659147479776

OPENEYE_Name [4-[3-fluoro-5-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]-[5-methylsulfonyl-2-[(1~{S})-2,2,2-trifluoro-1-methyl-ethoxy]phenyl]methanone

SMILES c1cc(cc(c1OC(C)C(F)(F)F)C(=O)N2CCN(CC2)c3c(cc(cn3)C(F)(F)F)F)S(=O)(=O)C

Canonical_SMILES Fc1cc(cnc1N1CCN(CC1)C(=O)c1cc(ccc1O[C@H](C(F)(F)F)C)S(=O)(=O)C)C(F)(F)F

InChI 1/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3

InChI_3D 1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1

AuxInfo 1/0/N:17,18,2,1,13,14,15,16,4,3,5,19,7,10,6,9,8,11,12,21,20,29,33,34,35,30,31,32,22,23,24,25,26,27,28,36/E:(5,6)(7,8)(23,24,25)(26,27,28)(33,34)/CRV:36.6/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d6;s4;s2d3;d9;s6;;;s13;s14;;;s17;s7;s19;d5s11;s11s13s14;s12s15s16;d12;;;s8s19;s9;s20;s20;s20;s21;s21;s21;s10s18d26d27;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:7.5943,2.6155,0;7.5928,1.6103,0;5.8578,1.6129,0;;-.8675,1.5027,0;5.8593,2.6181,0;-.8675,.4975,0;6.7275,3.1143,0;.8675,.4975,0;6.7245,1.1039,0;.8675,1.5027,0;4.3463,3.4975,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;8.0956,4.4962,0;6.7215,-.8961,0;7.5969,5.363,0;-1.7328,-.0038,0;7.0982,6.2297,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;4.3493,4.4975,0;7.723,.1024,0;5.723,.1054,0;6.7302,4.8643,0;1.7328,-.0038,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;6.2315,5.731,0;7.965,6.7284,0;6.5995,7.0965,0;6.723,.1039,0;8.0273,2.8655,0;8.0262,1.3609,0;5.4237,1.3648,0;0,-.5,0;-1.3012,1.7514,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;7.6622,4.2468,0;8.529,4.7456,0;8.345,4.0628,0;7.2215,-.8969,0;6.2215,-.8954,0;6.7208,-1.3961,0;8.0303,5.6123,0;

Duplicates DB12426

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12426.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12426.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12426.sdf

Formula	C₂₁H₂₀F₇N₃O₄S
MW	543.47
InChIKey	YUUGYIUSCYNSQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	2.99
logP	5.0187
PSA	88.19
MR	119.757
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-451.61885
PM7_Total_Energy_ev	-8026.02833
PM7_Electronic_Energy_ev	-63563.49172
PM7_Dipole_Debye	5.17973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	452.86
PM7_COSMO_Volue_cubic_ang	553.82
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-5.2625
PM7_Electronigativity_ev	5.2625
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	3.446659147479776
OPENEYE_Name	[4-[3-fluoro-5-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]-[5-methylsulfonyl-2-[(1~{S})-2,2,2-trifluoro-1-methyl-ethoxy]phenyl]methanone
SMILES	c1cc(cc(c1OC(C)C(F)(F)F)C(=O)N2CCN(CC2)c3c(cc(cn3)C(F)(F)F)F)S(=O)(=O)C
Canonical_SMILES	Fc1cc(cnc1N1CCN(CC1)C(=O)c1cc(ccc1O[C@H](C(F)(F)F)C)S(=O)(=O)C)C(F)(F)F
InChI	1/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3
InChI_3D	1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1
AuxInfo	1/0/N:17,18,2,1,13,14,15,16,4,3,5,19,7,10,6,9,8,11,12,21,20,29,33,34,35,30,31,32,22,23,24,25,26,27,28,36/E:(5,6)(7,8)(23,24,25)(26,27,28)(33,34)/CRV:36.6/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d6;s4;s2d3;d9;s6;;;s13;s14;;;s17;s7;s19;d5s11;s11s13s14;s12s15s16;d12;;;s8s19;s9;s20;s20;s20;s21;s21;s21;s10s18d26d27;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:7.5943,2.6155,0;7.5928,1.6103,0;5.8578,1.6129,0;;-.8675,1.5027,0;5.8593,2.6181,0;-.8675,.4975,0;6.7275,3.1143,0;.8675,.4975,0;6.7245,1.1039,0;.8675,1.5027,0;4.3463,3.4975,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;8.0956,4.4962,0;6.7215,-.8961,0;7.5969,5.363,0;-1.7328,-.0038,0;7.0982,6.2297,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;4.3493,4.4975,0;7.723,.1024,0;5.723,.1054,0;6.7302,4.8643,0;1.7328,-.0038,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;6.2315,5.731,0;7.965,6.7284,0;6.5995,7.0965,0;6.723,.1039,0;8.0273,2.8655,0;8.0262,1.3609,0;5.4237,1.3648,0;0,-.5,0;-1.3012,1.7514,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;7.6622,4.2468,0;8.529,4.7456,0;8.345,4.0628,0;7.2215,-.8969,0;6.2215,-.8954,0;6.7208,-1.3961,0;8.0303,5.6123,0;
Duplicates	DB12426
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12426.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12426.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12426.sdf