CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08341_p0 (7927)

Formula C₁₉H₂₅F₃N₆O₂S

MW 458.51

InChIKey CAUFYHKGKDJMQG-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 4.6594

PSA 107.63

MR 111.403

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.20665

PM7_Total_Energy_ev -5952.67615

PM7_Electronic_Energy_ev -48903.58551

PM7_Dipole_Debye 6.88433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -1.258

PM7_COSMO_Area_square_ang 426.6

PM7_COSMO_Volue_cubic_ang 514.9

PM7_Electron_Affinity_ev 1.258

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -5.0805

PM7_Electronigativity_ev 5.0805

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 3.37625640941792

OPENEYE_Name 4-[[4-[[(1~{R},2~{R})-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-~{N}-methyl-benzenesulfonamide

SMILES c1cc(ccc1Nc2ncc(c(n2)NC3CCCC3N(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]1N(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)/f/h25-26H

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)/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:56cCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.6835,-3.312,0;2.6879,-2.3104,0;1.7304,-3.6194,0;1.7334,-1.9976,0;1.1465,-2.8076,0;6.9313,-2.0151,0;.0479,-4.9536,0;-1.1074,-3.6632,0;-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;-.1572,-3.9749,0;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;3.1809,-3.2616,0;2.786,-3.8014,0;2.7934,-1.8217,0;3.185,-2.3646,0;1.9324,-4.0768,0;1.2964,-3.8677,0;1.9374,-1.5411,0;.7752,-2.4727,0;7.4313,-2.0166,0;6.4313,-2.0137,0;6.9298,-2.5151,0;.5373,-4.851,0;-.4414,-5.0562,0;.1505,-5.443,0;-1.2633,-4.1383,0;-.9516,-3.1881,0;-1.5825,-3.5074,0;2.6037,2.0026,0;.4344,-1.7476,0;7.3679,-.7664,0;

Duplicates DB08341_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08341_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08341_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08341_p0.sdf

Formula	C₁₉H₂₅F₃N₆O₂S
MW	458.51
InChIKey	CAUFYHKGKDJMQG-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	4.6594
PSA	107.63
MR	111.403
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.20665
PM7_Total_Energy_ev	-5952.67615
PM7_Electronic_Energy_ev	-48903.58551
PM7_Dipole_Debye	6.88433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-1.258
PM7_COSMO_Area_square_ang	426.6
PM7_COSMO_Volue_cubic_ang	514.9
PM7_Electron_Affinity_ev	1.258
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-5.0805
PM7_Electronigativity_ev	5.0805
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	3.37625640941792
OPENEYE_Name	4-[[4-[[(1~{R},2~{R})-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-~{N}-methyl-benzenesulfonamide
SMILES	c1cc(ccc1Nc2ncc(c(n2)NC3CCCC3N(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]1N(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)/f/h25-26H
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)/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:56cCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.6835,-3.312,0;2.6879,-2.3104,0;1.7304,-3.6194,0;1.7334,-1.9976,0;1.1465,-2.8076,0;6.9313,-2.0151,0;.0479,-4.9536,0;-1.1074,-3.6632,0;-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;-.1572,-3.9749,0;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;3.1809,-3.2616,0;2.786,-3.8014,0;2.7934,-1.8217,0;3.185,-2.3646,0;1.9324,-4.0768,0;1.2964,-3.8677,0;1.9374,-1.5411,0;.7752,-2.4727,0;7.4313,-2.0166,0;6.4313,-2.0137,0;6.9298,-2.5151,0;.5373,-4.851,0;-.4414,-5.0562,0;.1505,-5.443,0;-1.2633,-4.1383,0;-.9516,-3.1881,0;-1.5825,-3.5074,0;2.6037,2.0026,0;.4344,-1.7476,0;7.3679,-.7664,0;
Duplicates	DB08341_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08341_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08341_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08341_p0.sdf