CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06321 (5788)

Formula C₂₃H₂₂FN₅O₄S

MW 483.52

InChIKey IGLNXKVGKIFNBQ-OWVQZIOCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 5.2559

PSA 130.69

MR 126.021

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.97794

PM7_Total_Energy_ev -5874.11102

PM7_Electronic_Energy_ev -51954.99867

PM7_Dipole_Debye 6.74893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.198

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 449.1

PM7_COSMO_Volue_cubic_ang 550.39

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 8.198

PM7_Energy_Gap_ev 7.413

PM7_Global_Hardness_ev 3.7065

PM7_Global_Softness_ev 0.26979630379063807

PM7_Chemical_Potential_ev -4.4915

PM7_Electronigativity_ev 4.4915

PM7_Back_Donation_Energy_ev -0.926625

PM7_Electrophilicity_ev 2.721377613651693

OPENEYE_Name ~{N}-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methyl-phenyl]sulfonylpropanamide

SMILES C#CCOc1ccc(cc1)Nc2c(cnc(n2)Nc3ccc(c(c3)S(=O)(=O)NC(=O)CC)C)F

Canonical_SMILES C#CCOc1ccc(cc1)Nc1nc(ncc1F)Nc1ccc(c(c1)S(=O)(=O)NC(=O)CC)C

InChI 1/C23H22FN5O4S/c1-4-12-33-18-10-8-16(9-11-18)26-22-19(24)14-25-23(28-22)27-17-7-6-15(3)20(13-17)34(31,32)29-21(30)5-2/h1,6-11,13-14H,5,12H2,2-3H3,(H,29,30)(H2,25,26,27,28)/f/h26-27,29H

InChI_3D 1S/C23H22FN5O4S/c1-4-12-33-18-10-8-16(9-11-18)26-22-19(24)14-25-23(28-22)27-17-7-6-15(3)20(13-17)34(31,32)29-21(30)5-2/h1,6-11,13-14H,5,12H2,2-3H3,(H,29,30)(H2,25,26,27,28)

AuxInfo 1/1/N:1,21,20,2,23,3,4,5,6,7,8,22,9,10,11,12,13,14,15,16,19,17,18,33,24,26,27,25,28,29,30,31,32,34/E:(8,9)(10,11)(31,32)/F:m/E:m/CRV:34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;;;s3;s5d6;s4d9;s7d8;d10;s9d11;s15;;;s11;;s2;s19s21;s10d18;d17s18;s12s17;s13s18;s19;d19;;;s14s22;s15;s16s28d30d31;s1;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s27;s28;/rC:-3.2552,-6.8778,0;-3.2552,-5.8778,0;5.2018,.9976,0;4.3351,1.4963,0;-.6452,-3.3726,0;-1.5127,-1.8701,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;3.4654,-.0051,0;0,1.0051,0;5.2004,-.0076,0;-.6481,-2.3726,0;3.4668,1.0001,0;-2.3892,-3.3778,0;;4.3322,-.5141,0;.8674,-.4976,0;1.7348,1.0051,0;5.1935,-3.7653,0;6.0672,-.5063,0;5.1906,-5.7653,0;-3.2552,-4.8778,0;5.1921,-4.7653,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;4.3282,-3.264,0;6.0603,-3.2665,0;5.3296,-2.2655,0;3.3296,-2.2626,0;-3.2552,-3.8778,0;-.8653,-.5012,0;4.3296,-2.2641,0;-3.2552,-7.3778,0;5.6349,1.2476,0;4.3358,1.9963,0;-.2119,-3.622,0;-1.512,-1.3701,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;3.0313,-.2532,0;-.4337,1.2538,0;6.3165,-.0729,0;5.8178,-.9397,0;6.5006,-.7556,0;5.6906,-5.766,0;4.6906,-5.7646,0;5.1899,-6.2653,0;-3.7552,-4.8778,0;-2.7552,-4.8778,0;5.6921,-4.766,0;4.6921,-4.7646,0;1.3004,-1.7476,0;2.6037,2.0026,0;3.8948,-3.5134,0;

Duplicates DB06321

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06321.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06321.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06321.sdf

Formula	C₂₃H₂₂FN₅O₄S
MW	483.52
InChIKey	IGLNXKVGKIFNBQ-OWVQZIOCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	5.2559
PSA	130.69
MR	126.021
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.97794
PM7_Total_Energy_ev	-5874.11102
PM7_Electronic_Energy_ev	-51954.99867
PM7_Dipole_Debye	6.74893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.198
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	449.1
PM7_COSMO_Volue_cubic_ang	550.39
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	8.198
PM7_Energy_Gap_ev	7.413
PM7_Global_Hardness_ev	3.7065
PM7_Global_Softness_ev	0.26979630379063807
PM7_Chemical_Potential_ev	-4.4915
PM7_Electronigativity_ev	4.4915
PM7_Back_Donation_Energy_ev	-0.926625
PM7_Electrophilicity_ev	2.721377613651693
OPENEYE_Name	~{N}-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methyl-phenyl]sulfonylpropanamide
SMILES	C#CCOc1ccc(cc1)Nc2c(cnc(n2)Nc3ccc(c(c3)S(=O)(=O)NC(=O)CC)C)F
Canonical_SMILES	C#CCOc1ccc(cc1)Nc1nc(ncc1F)Nc1ccc(c(c1)S(=O)(=O)NC(=O)CC)C
InChI	1/C23H22FN5O4S/c1-4-12-33-18-10-8-16(9-11-18)26-22-19(24)14-25-23(28-22)27-17-7-6-15(3)20(13-17)34(31,32)29-21(30)5-2/h1,6-11,13-14H,5,12H2,2-3H3,(H,29,30)(H2,25,26,27,28)/f/h26-27,29H
InChI_3D	1S/C23H22FN5O4S/c1-4-12-33-18-10-8-16(9-11-18)26-22-19(24)14-25-23(28-22)27-17-7-6-15(3)20(13-17)34(31,32)29-21(30)5-2/h1,6-11,13-14H,5,12H2,2-3H3,(H,29,30)(H2,25,26,27,28)
AuxInfo	1/1/N:1,21,20,2,23,3,4,5,6,7,8,22,9,10,11,12,13,14,15,16,19,17,18,33,24,26,27,25,28,29,30,31,32,34/E:(8,9)(10,11)(31,32)/F:m/E:m/CRV:34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;;;s3;s5d6;s4d9;s7d8;d10;s9d11;s15;;;s11;;s2;s19s21;s10d18;d17s18;s12s17;s13s18;s19;d19;;;s14s22;s15;s16s28d30d31;s1;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s27;s28;/rC:-3.2552,-6.8778,0;-3.2552,-5.8778,0;5.2018,.9976,0;4.3351,1.4963,0;-.6452,-3.3726,0;-1.5127,-1.8701,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;3.4654,-.0051,0;0,1.0051,0;5.2004,-.0076,0;-.6481,-2.3726,0;3.4668,1.0001,0;-2.3892,-3.3778,0;;4.3322,-.5141,0;.8674,-.4976,0;1.7348,1.0051,0;5.1935,-3.7653,0;6.0672,-.5063,0;5.1906,-5.7653,0;-3.2552,-4.8778,0;5.1921,-4.7653,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;4.3282,-3.264,0;6.0603,-3.2665,0;5.3296,-2.2655,0;3.3296,-2.2626,0;-3.2552,-3.8778,0;-.8653,-.5012,0;4.3296,-2.2641,0;-3.2552,-7.3778,0;5.6349,1.2476,0;4.3358,1.9963,0;-.2119,-3.622,0;-1.512,-1.3701,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;3.0313,-.2532,0;-.4337,1.2538,0;6.3165,-.0729,0;5.8178,-.9397,0;6.5006,-.7556,0;5.6906,-5.766,0;4.6906,-5.7646,0;5.1899,-6.2653,0;-3.7552,-4.8778,0;-2.7552,-4.8778,0;5.6921,-4.766,0;4.6921,-4.7646,0;1.3004,-1.7476,0;2.6037,2.0026,0;3.8948,-3.5134,0;
Duplicates	DB06321
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06321.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06321.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06321.sdf