CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08912 (8533)

Formula C₂₃H₂₀F₃N₅O₂S₂

MW 519.56

InChIKey BFSMGDJOXZAERB-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.98

logP 7.0999

PSA 147.48

MR 129.238

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.34528

PM7_Total_Energy_ev -6366.06743

PM7_Electronic_Energy_ev -56519.61091

PM7_Dipole_Debye 8.56578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -1.162

PM7_COSMO_Area_square_ang 429.91

PM7_COSMO_Volue_cubic_ang 564.27

PM7_Electron_Affinity_ev 1.162

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -5.2035

PM7_Electronigativity_ev 5.2035

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 3.3497973833972536

OPENEYE_Name ~{N}-[3-[5-(2-aminopyrimidin-4-yl)-2-~{tert}-butyl-thiazol-4-yl]-2-fluoro-phenyl]-2,6-difluoro-benzenesulfonamide

SMILES c1cc(c(c(c1)NS(=O)(=O)c2c(cccc2F)F)F)c3c(sc(n3)C(C)(C)C)c4ccnc(n4)N

Canonical_SMILES Nc1nccc(n1)c1sc(nc1c1cccc(c1F)NS(=O)(=O)c1c(F)cccc1F)C(C)(C)C

InChI 1/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)/f/h27H2

InChI_3D 1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)

AuxInfo 1/1/N:20,21,22,1,2,3,5,6,4,7,8,9,11,12,10,15,13,16,17,14,18,19,23,31,32,33,27,24,26,25,28,29,30,34,35/E:(1,2,3)(7,8)(13,14)(24,25)(32,33)/F:m/E:m/CRV:35.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;d9s10;d11s12;s7;s9;s15d16;;;;;;s18s20s21s22;s8d19;s16d18;d15s19;s19;s10;;;s11;s12;s13;s17s18;s14s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s27;s28;/rC:4.4966,-.2444,0;10.1543,-1.7849,0;3.546,-.5551,0;5.2448,-.9079,0;9.9567,-2.7652,0;9.408,-1.1192,0;;0,1.0051,0;3.3416,-1.5393,0;5.0404,-1.8921,0;9.0031,-3.0831,0;8.4544,-1.4371,0;4.0878,-2.2128,0;8.2471,-2.4207,0;.8674,-.4976,0;1.6782,-2.0829,0;.8674,-1.4976,0;.3675,-3.0381,0;1.7348,1.0051,0;.5911,-4.4345,0;-1.0289,-3.2617,0;-.8053,-4.6582,0;-.2189,-3.8481,0;.8674,1.5126,0;1.3691,-3.0354,0;1.7348,0,0;3.2529,1.8757,0;6.3498,-3.0532,0;7.6147,-3.6856,0;6.9822,-1.7882,0;8.8055,-4.0634,0;7.7082,-.7715,0;3.8844,-3.1919,0;.0564,-2.0831,0;7.2984,-2.7369,0;4.5983,.2451,0;10.6287,-1.6268,0;3.1734,-.2217,0;5.7194,-.7505,0;10.3313,-3.0964,0;9.509,-.6295,0;-.4327,-.2506,0;-.4337,1.2538,0;.2979,-4.8396,0;.8843,-4.0295,0;.9961,-4.7277,0;-1.3221,-3.6668,0;-.7357,-2.8567,0;-1.4339,-2.9685,0;-.4003,-4.9514,0;-1.2103,-4.365,0;-1.0985,-5.0632,0;3.2543,2.3757,0;3.6852,1.6245,0;6.2495,-3.543,0;

Duplicates DB08912

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08912.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08912.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08912.sdf

Formula	C₂₃H₂₀F₃N₅O₂S₂
MW	519.56
InChIKey	BFSMGDJOXZAERB-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.98
logP	7.0999
PSA	147.48
MR	129.238
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.34528
PM7_Total_Energy_ev	-6366.06743
PM7_Electronic_Energy_ev	-56519.61091
PM7_Dipole_Debye	8.56578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-1.162
PM7_COSMO_Area_square_ang	429.91
PM7_COSMO_Volue_cubic_ang	564.27
PM7_Electron_Affinity_ev	1.162
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-5.2035
PM7_Electronigativity_ev	5.2035
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	3.3497973833972536
OPENEYE_Name	~{N}-[3-[5-(2-aminopyrimidin-4-yl)-2-~{tert}-butyl-thiazol-4-yl]-2-fluoro-phenyl]-2,6-difluoro-benzenesulfonamide
SMILES	c1cc(c(c(c1)NS(=O)(=O)c2c(cccc2F)F)F)c3c(sc(n3)C(C)(C)C)c4ccnc(n4)N
Canonical_SMILES	Nc1nccc(n1)c1sc(nc1c1cccc(c1F)NS(=O)(=O)c1c(F)cccc1F)C(C)(C)C
InChI	1/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)/f/h27H2
InChI_3D	1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
AuxInfo	1/1/N:20,21,22,1,2,3,5,6,4,7,8,9,11,12,10,15,13,16,17,14,18,19,23,31,32,33,27,24,26,25,28,29,30,34,35/E:(1,2,3)(7,8)(13,14)(24,25)(32,33)/F:m/E:m/CRV:35.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;d9s10;d11s12;s7;s9;s15d16;;;;;;s18s20s21s22;s8d19;s16d18;d15s19;s19;s10;;;s11;s12;s13;s17s18;s14s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s27;s28;/rC:4.4966,-.2444,0;10.1543,-1.7849,0;3.546,-.5551,0;5.2448,-.9079,0;9.9567,-2.7652,0;9.408,-1.1192,0;;0,1.0051,0;3.3416,-1.5393,0;5.0404,-1.8921,0;9.0031,-3.0831,0;8.4544,-1.4371,0;4.0878,-2.2128,0;8.2471,-2.4207,0;.8674,-.4976,0;1.6782,-2.0829,0;.8674,-1.4976,0;.3675,-3.0381,0;1.7348,1.0051,0;.5911,-4.4345,0;-1.0289,-3.2617,0;-.8053,-4.6582,0;-.2189,-3.8481,0;.8674,1.5126,0;1.3691,-3.0354,0;1.7348,0,0;3.2529,1.8757,0;6.3498,-3.0532,0;7.6147,-3.6856,0;6.9822,-1.7882,0;8.8055,-4.0634,0;7.7082,-.7715,0;3.8844,-3.1919,0;.0564,-2.0831,0;7.2984,-2.7369,0;4.5983,.2451,0;10.6287,-1.6268,0;3.1734,-.2217,0;5.7194,-.7505,0;10.3313,-3.0964,0;9.509,-.6295,0;-.4327,-.2506,0;-.4337,1.2538,0;.2979,-4.8396,0;.8843,-4.0295,0;.9961,-4.7277,0;-1.3221,-3.6668,0;-.7357,-2.8567,0;-1.4339,-2.9685,0;-.4003,-4.9514,0;-1.2103,-4.365,0;-1.0985,-5.0632,0;3.2543,2.3757,0;3.6852,1.6245,0;6.2495,-3.543,0;
Duplicates	DB08912
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08912.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08912.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08912.sdf