CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07194 (6586)

Formula C₂₀H₂₃N₅O₂S

MW 397.49

InChIKey PEGXADGTBNRSGV-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.8434

PSA 128.27

MR 111.354

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.30732

PM7_Total_Energy_ev -4465.25444

PM7_Electronic_Energy_ev -36571.85386

PM7_Dipole_Debye 4.59519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -1.642

PM7_COSMO_Area_square_ang 412.07

PM7_COSMO_Volue_cubic_ang 474.06

PM7_Electron_Affinity_ev 1.642

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 6.977

PM7_Global_Hardness_ev 3.4885

PM7_Global_Softness_ev 0.28665615594094884

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -0.872125

PM7_Electrophilicity_ev 3.772686004013186

OPENEYE_Name 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-~{N}-[(1~{S})-2-hydroxy-1-methyl-ethyl]-4-methyl-thiazole-5-carboxamide

SMILES c1cnc(nc1c2nc(c(s2)C(=O)NC(C)CO)C)Nc3cc(cc(c3)C)C

Canonical_SMILES OC[C@@H](NC(=O)c1sc(nc1C)c1ccnc(n1)Nc1cc(C)cc(c1)C)C

InChI 1/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/f/h22,24H

InChI_3D 1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1

AuxInfo 1/1/N:15,16,18,17,1,5,2,3,4,19,6,7,20,11,8,9,10,14,12,13,21,25,23,24,22,27,26,28/E:(1,2)(8,9)(11,12)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;s2d4;d3s4;s1;;d10;s9;;s10;s6;s7;s11;;;s18s19;s5d13;d9s13;s11d12;s8s13;s14s20;d14;s19;s10s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s24;s25;s27;/rC:;5.205,-.0101,0;4.3417,1.495,0;3.4699,-.005,0;0,1.0051,0;5.2108,.9899,0;4.3389,-.5102,0;3.4668,1.0001,0;.8674,-.4976,0;1.3658,-3.0386,0;.3658,-3.0399,0;.8674,-1.4976,0;1.7348,1.0051,0;1.9522,-3.8486,0;6.079,1.4861,0;4.3375,-1.5102,0;-.222,-3.8489,0;1.3203,-6.1579,0;2.9404,-4.9851,0;2.1303,-5.5715,0;.8674,1.5126,0;1.7348,0,0;.0576,-2.0871,0;2.6023,1.5026,0;1.5439,-4.7615,0;2.9469,-3.7458,0;3.7504,-4.3987,0;1.6794,-2.0888,0;-.4327,-.2506,0;5.6373,-.2614,0;4.3446,1.995,0;3.0369,-.2551,0;-.4337,1.2538,0;6.3271,1.052,0;5.8309,1.9202,0;6.5131,1.7342,0;3.8375,-1.5094,0;4.8375,-1.5109,0;4.3368,-2.0102,0;.1825,-4.1428,0;-.5159,-4.2534,0;-.6265,-3.555,0;1.6135,-6.5629,0;1.0271,-5.7529,0;.9153,-6.4511,0;3.2336,-5.3901,0;2.6472,-4.5801,0;2.4235,-5.9765,0;2.6037,2.0026,0;1.0466,-4.8129,0;4.2068,-4.6028,0;

Duplicates DB07194

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07194.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07194.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07194.sdf

Formula	C₂₀H₂₃N₅O₂S
MW	397.49
InChIKey	PEGXADGTBNRSGV-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.8434
PSA	128.27
MR	111.354
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.30732
PM7_Total_Energy_ev	-4465.25444
PM7_Electronic_Energy_ev	-36571.85386
PM7_Dipole_Debye	4.59519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-1.642
PM7_COSMO_Area_square_ang	412.07
PM7_COSMO_Volue_cubic_ang	474.06
PM7_Electron_Affinity_ev	1.642
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	6.977
PM7_Global_Hardness_ev	3.4885
PM7_Global_Softness_ev	0.28665615594094884
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-0.872125
PM7_Electrophilicity_ev	3.772686004013186
OPENEYE_Name	2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-~{N}-[(1~{S})-2-hydroxy-1-methyl-ethyl]-4-methyl-thiazole-5-carboxamide
SMILES	c1cnc(nc1c2nc(c(s2)C(=O)NC(C)CO)C)Nc3cc(cc(c3)C)C
Canonical_SMILES	OC[C@@H](NC(=O)c1sc(nc1C)c1ccnc(n1)Nc1cc(C)cc(c1)C)C
InChI	1/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/f/h22,24H
InChI_3D	1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1
AuxInfo	1/1/N:15,16,18,17,1,5,2,3,4,19,6,7,20,11,8,9,10,14,12,13,21,25,23,24,22,27,26,28/E:(1,2)(8,9)(11,12)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;s2d4;d3s4;s1;;d10;s9;;s10;s6;s7;s11;;;s18s19;s5d13;d9s13;s11d12;s8s13;s14s20;d14;s19;s10s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s24;s25;s27;/rC:;5.205,-.0101,0;4.3417,1.495,0;3.4699,-.005,0;0,1.0051,0;5.2108,.9899,0;4.3389,-.5102,0;3.4668,1.0001,0;.8674,-.4976,0;1.3658,-3.0386,0;.3658,-3.0399,0;.8674,-1.4976,0;1.7348,1.0051,0;1.9522,-3.8486,0;6.079,1.4861,0;4.3375,-1.5102,0;-.222,-3.8489,0;1.3203,-6.1579,0;2.9404,-4.9851,0;2.1303,-5.5715,0;.8674,1.5126,0;1.7348,0,0;.0576,-2.0871,0;2.6023,1.5026,0;1.5439,-4.7615,0;2.9469,-3.7458,0;3.7504,-4.3987,0;1.6794,-2.0888,0;-.4327,-.2506,0;5.6373,-.2614,0;4.3446,1.995,0;3.0369,-.2551,0;-.4337,1.2538,0;6.3271,1.052,0;5.8309,1.9202,0;6.5131,1.7342,0;3.8375,-1.5094,0;4.8375,-1.5109,0;4.3368,-2.0102,0;.1825,-4.1428,0;-.5159,-4.2534,0;-.6265,-3.555,0;1.6135,-6.5629,0;1.0271,-5.7529,0;.9153,-6.4511,0;3.2336,-5.3901,0;2.6472,-4.5801,0;2.4235,-5.9765,0;2.6037,2.0026,0;1.0466,-4.8129,0;4.2068,-4.6028,0;
Duplicates	DB07194
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07194.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07194.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07194.sdf