CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08219_p0_t1 (7788)

Formula C₁₈H₂₀N₆OS

MW 368.46

InChIKey GPSZYOIFQZPWEJ-WAVQYLLINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 3.7901

PSA 117.43

MR 107.781

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.31646

PM7_Total_Energy_ev -4068.72281

PM7_Electronic_Energy_ev -31565.72925

PM7_Dipole_Debye 2.30781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.682

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 380.96

PM7_COSMO_Volue_cubic_ang 424.57

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 7.682

PM7_Energy_Gap_ev 6.982

PM7_Global_Hardness_ev 3.491

PM7_Global_Softness_ev 0.2864508736751647

PM7_Chemical_Potential_ev -4.191

PM7_Electronigativity_ev 4.191

PM7_Back_Donation_Energy_ev -0.87275

PM7_Electrophilicity_ev 2.5156804640504156

OPENEYE_Name 4-methyl-5-[2-(4-morpholinoanilino)pyrimidin-4-yl]thiazol-2-amine

SMILES c1cc(ccc1N2CCOCC2)Nc3nccc(n3)c4c(nc(s4)N)C

Canonical_SMILES Nc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1)C

InChI 1/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)/f/h22H,19H2

InChI_3D 1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)

AuxInfo 1/1/N:18,3,4,1,2,5,6,14,15,16,17,11,8,7,9,10,13,12,23,19,21,24,20,22,25,26/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s9;d10;;;;;s14;s15;s11;s6d12;d9s12;s11d13;s7s14s15;s13;s8s12;s16s17;s10s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s23;s23;s24;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;0,1.0051,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,-2.2476,0;.0566,-2.8329,0;1.7348,1.0051,0;1.3673,-3.7881,0;6.9356,-.0126,0;6.0638,-1.5126,0;7.8047,-.5177,0;6.9328,-2.0178,0;-.894,-2.5223,0;.8674,1.5126,0;1.7348,0,0;.3657,-3.7854,0;6.0696,-.5126,0;1.9537,-4.5981,0;2.6023,1.5026,0;7.8077,-1.5229,0;1.6784,-2.8331,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-.4337,1.2538,0;6.6146,.3707,0;7.2577,.3698,0;5.891,-1.9818,0;5.5718,-1.4234,0;7.9761,-.048,0;8.2972,-.604,0;7.2516,-2.403,0;6.6096,-2.3992,0;-1.0493,-2.9976,0;-.7386,-2.047,0;-1.3692,-2.367,0;2.451,-4.5467,0;1.7495,-5.0546,0;2.6037,2.0026,0;

Duplicates DB08219_p0_t1;DB08219_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p0_t1.sdf

Formula	C₁₈H₂₀N₆OS
MW	368.46
InChIKey	GPSZYOIFQZPWEJ-WAVQYLLINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	3.7901
PSA	117.43
MR	107.781
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.31646
PM7_Total_Energy_ev	-4068.72281
PM7_Electronic_Energy_ev	-31565.72925
PM7_Dipole_Debye	2.30781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.682
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	380.96
PM7_COSMO_Volue_cubic_ang	424.57
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	7.682
PM7_Energy_Gap_ev	6.982
PM7_Global_Hardness_ev	3.491
PM7_Global_Softness_ev	0.2864508736751647
PM7_Chemical_Potential_ev	-4.191
PM7_Electronigativity_ev	4.191
PM7_Back_Donation_Energy_ev	-0.87275
PM7_Electrophilicity_ev	2.5156804640504156
OPENEYE_Name	4-methyl-5-[2-(4-morpholinoanilino)pyrimidin-4-yl]thiazol-2-amine
SMILES	c1cc(ccc1N2CCOCC2)Nc3nccc(n3)c4c(nc(s4)N)C
Canonical_SMILES	Nc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1)C
InChI	1/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)/f/h22H,19H2
InChI_3D	1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)
AuxInfo	1/1/N:18,3,4,1,2,5,6,14,15,16,17,11,8,7,9,10,13,12,23,19,21,24,20,22,25,26/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s9;d10;;;;;s14;s15;s11;s6d12;d9s12;s11d13;s7s14s15;s13;s8s12;s16s17;s10s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s23;s23;s24;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;0,1.0051,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,-2.2476,0;.0566,-2.8329,0;1.7348,1.0051,0;1.3673,-3.7881,0;6.9356,-.0126,0;6.0638,-1.5126,0;7.8047,-.5177,0;6.9328,-2.0178,0;-.894,-2.5223,0;.8674,1.5126,0;1.7348,0,0;.3657,-3.7854,0;6.0696,-.5126,0;1.9537,-4.5981,0;2.6023,1.5026,0;7.8077,-1.5229,0;1.6784,-2.8331,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-.4337,1.2538,0;6.6146,.3707,0;7.2577,.3698,0;5.891,-1.9818,0;5.5718,-1.4234,0;7.9761,-.048,0;8.2972,-.604,0;7.2516,-2.403,0;6.6096,-2.3992,0;-1.0493,-2.9976,0;-.7386,-2.047,0;-1.3692,-2.367,0;2.451,-4.5467,0;1.7495,-5.0546,0;2.6037,2.0026,0;
Duplicates	DB08219_p0_t1;DB08219_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p0_t1.sdf