CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08341_p7 (7928)

Formula C₁₉H₂₆F₃N₆O₂S

MW 459.51

InChIKey CAUFYHKGKDJMQG-MQGBMDRKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.2423

PSA 108.83

MR 112.661

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.15407

PM7_Total_Energy_ev -5960.0243

PM7_Electronic_Energy_ev -50222.39556

PM7_Dipole_Debye 9.07941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.833

PM7_LUMO_Energy_ev -3.752

PM7_COSMO_Area_square_ang 414.97

PM7_COSMO_Volue_cubic_ang 514.55

PM7_Electron_Affinity_ev 3.752

PM7_Ionization_Energy_ev 11.833

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -7.7925

PM7_Electronigativity_ev 7.7925

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 7.514299746318525

OPENEYE_Name dimethyl-[(1~{R},2~{R})-2-[[2-[4-(methylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]ammonium

SMILES c1cc(ccc1Nc2ncc(c(n2)NC3CCCC3[NH+](C)C)C(F)(F)F)S(=O)(=O)NC

Canonical_SMILES CNS(=O)(=O)c1ccc(cc1)Nc1ncc(c(n1)N[C@@H]1CCC[C@H]1[NH+](C)C)C(F)(F)F

InChI 1/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/p+1/fC19H26F3N6O2S/h25-26,28H/q+1

InChI_3D 1S/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/p+1/t15-,16-/m1/s1

AuxInfo 1/1/N:16,17,18,11,12,13,1,2,3,4,5,7,8,6,14,15,9,10,19,28,29,30,24,20,22,23,21,25,26,27,31/E:(2,3)(7,8)(9,10)(20,21,22)(29,30)/F:m/E:m/CRV:31.6/rA:57cCCCCCCCCCCCCCCCCCCCNNNNNN+OOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;;;s11;s11;s12;s13s14;;;;s6;s5d10;d9s10;s7s10;s9s14;s16;s15s17s18;;;s19;s19;s19;s8s24d26d27;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;s24;s25;/rC:4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;0,1.0051,0;;3.4668,1.0001,0;5.205,-.0101,0;.8674,-.4976,0;1.7348,1.0051,0;3.333,-3.687,0;3.3374,-2.6854,0;2.3799,-3.9944,0;2.3829,-2.3726,0;1.796,-3.1826,0;6.9313,-2.0151,0;-.2527,-5.017,0;-.1748,-3.6049,0;-1.5143,-.8771,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;6.9341,-1.0151,0;.4923,-4.3499,0;6.5721,.3519,0;5.5671,-1.3772,0;-1.0131,-1.7424,0;-2.0155,-.0118,0;-2.3797,-1.3783,0;6.0696,-.5126,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-.4337,1.2538,0;3.8304,-3.6366,0;3.4355,-4.1764,0;3.4429,-2.1967,0;3.8345,-2.7396,0;2.5819,-4.4518,0;1.9459,-4.2427,0;2.5869,-1.9161,0;1.4247,-2.8477,0;7.4313,-2.0166,0;6.4313,-2.0137,0;6.9298,-2.5151,0;-.5863,-4.6445,0;-.6252,-5.3505,0;.0808,-5.3895,0;-.5473,-3.9384,0;.1977,-3.2714,0;-.5083,-3.2324,0;2.6037,2.0026,0;.4344,-1.7476,0;7.3679,-.7664,0;.8258,-4.7224,0;

Duplicates DB08341_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08341_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08341_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08341_p7.sdf

Formula	C₁₉H₂₆F₃N₆O₂S
MW	459.51
InChIKey	CAUFYHKGKDJMQG-MQGBMDRKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.2423
PSA	108.83
MR	112.661
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.15407
PM7_Total_Energy_ev	-5960.0243
PM7_Electronic_Energy_ev	-50222.39556
PM7_Dipole_Debye	9.07941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.833
PM7_LUMO_Energy_ev	-3.752
PM7_COSMO_Area_square_ang	414.97
PM7_COSMO_Volue_cubic_ang	514.55
PM7_Electron_Affinity_ev	3.752
PM7_Ionization_Energy_ev	11.833
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-7.7925
PM7_Electronigativity_ev	7.7925
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	7.514299746318525
OPENEYE_Name	dimethyl-[(1~{R},2~{R})-2-[[2-[4-(methylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]ammonium
SMILES	c1cc(ccc1Nc2ncc(c(n2)NC3CCCC3[NH+](C)C)C(F)(F)F)S(=O)(=O)NC
Canonical_SMILES	CNS(=O)(=O)c1ccc(cc1)Nc1ncc(c(n1)N[C@@H]1CCC[C@H]1[NH+](C)C)C(F)(F)F
InChI	1/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/p+1/fC19H26F3N6O2S/h25-26,28H/q+1
InChI_3D	1S/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/p+1/t15-,16-/m1/s1
AuxInfo	1/1/N:16,17,18,11,12,13,1,2,3,4,5,7,8,6,14,15,9,10,19,28,29,30,24,20,22,23,21,25,26,27,31/E:(2,3)(7,8)(9,10)(20,21,22)(29,30)/F:m/E:m/CRV:31.6/rA:57cCCCCCCCCCCCCCCCCCCCNNNNNN+OOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;;;s11;s11;s12;s13s14;;;;s6;s5d10;d9s10;s7s10;s9s14;s16;s15s17s18;;;s19;s19;s19;s8s24d26d27;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;s24;s25;/rC:4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;0,1.0051,0;;3.4668,1.0001,0;5.205,-.0101,0;.8674,-.4976,0;1.7348,1.0051,0;3.333,-3.687,0;3.3374,-2.6854,0;2.3799,-3.9944,0;2.3829,-2.3726,0;1.796,-3.1826,0;6.9313,-2.0151,0;-.2527,-5.017,0;-.1748,-3.6049,0;-1.5143,-.8771,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;6.9341,-1.0151,0;.4923,-4.3499,0;6.5721,.3519,0;5.5671,-1.3772,0;-1.0131,-1.7424,0;-2.0155,-.0118,0;-2.3797,-1.3783,0;6.0696,-.5126,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-.4337,1.2538,0;3.8304,-3.6366,0;3.4355,-4.1764,0;3.4429,-2.1967,0;3.8345,-2.7396,0;2.5819,-4.4518,0;1.9459,-4.2427,0;2.5869,-1.9161,0;1.4247,-2.8477,0;7.4313,-2.0166,0;6.4313,-2.0137,0;6.9298,-2.5151,0;-.5863,-4.6445,0;-.6252,-5.3505,0;.0808,-5.3895,0;-.5473,-3.9384,0;.1977,-3.2714,0;-.5083,-3.2324,0;2.6037,2.0026,0;.4344,-1.7476,0;7.3679,-.7664,0;.8258,-4.7224,0;
Duplicates	DB08341_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08341_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08341_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08341_p7.sdf