CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07562 (7021)

Formula C₁₇H₁₉N₅S

MW 325.43

InChIKey FGGSNQOBRJVAKL-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 4.0995

PSA 82.18

MR 96.8227

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.18751

PM7_Total_Energy_ev -3451.25979

PM7_Electronic_Energy_ev -25935.32185

PM7_Dipole_Debye 3.12145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.423

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 354.78

PM7_COSMO_Volue_cubic_ang 388.63

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 7.423

PM7_Energy_Gap_ev 6.574

PM7_Global_Hardness_ev 3.287

PM7_Global_Softness_ev 0.304228780042592

PM7_Chemical_Potential_ev -4.136

PM7_Electronigativity_ev 4.136

PM7_Back_Donation_Energy_ev -0.82175

PM7_Electrophilicity_ev 2.60214420444174

OPENEYE_Name ~{N}1-[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]-~{N}4,~{N}4-dimethyl-benzene-1,4-diamine

SMILES c1cc(ccc1Nc2nccc(n2)c3c(nc(s3)C)C)N(C)C

Canonical_SMILES Cc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)N(C)C)C

InChI 1/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21)/f/h20H

InChI_3D 1S/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21)

AuxInfo 1/1/N:14,15,16,17,1,2,3,4,5,6,11,12,7,8,9,10,13,18,20,21,19,22,23/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s9;d10;;;s11;s12;;;s6d13;d9s13;s11d12;s7s13;s8s16s17;s10s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;;0,1.0051,0;3.4668,1.0001,0;5.205,-.0101,0;.8674,-.4976,0;.8674,-2.2476,0;.0566,-2.8329,0;1.3673,-3.7881,0;1.7348,1.0051,0;-.894,-2.5223,0;1.9537,-4.5981,0;6.0667,-1.5126,0;6.937,-.0151,0;.8674,1.5126,0;1.7348,0,0;.3657,-3.7854,0;2.6023,1.5026,0;6.0696,-.5126,0;1.6784,-2.8331,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-.4327,-.2506,0;-.4337,1.2538,0;-1.0493,-2.9976,0;-.7386,-2.047,0;-1.3692,-2.367,0;1.5487,-4.8913,0;2.3587,-4.3049,0;2.2469,-5.0032,0;5.5667,-1.5112,0;6.5667,-1.5141,0;6.0652,-2.0126,0;7.1858,-.4489,0;6.6883,.4186,0;7.3708,.2336,0;2.6037,2.0026,0;

Duplicates DB07562

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07562.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07562.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07562.sdf

Formula	C₁₇H₁₉N₅S
MW	325.43
InChIKey	FGGSNQOBRJVAKL-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	4.0995
PSA	82.18
MR	96.8227
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.18751
PM7_Total_Energy_ev	-3451.25979
PM7_Electronic_Energy_ev	-25935.32185
PM7_Dipole_Debye	3.12145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.423
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	354.78
PM7_COSMO_Volue_cubic_ang	388.63
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	7.423
PM7_Energy_Gap_ev	6.574
PM7_Global_Hardness_ev	3.287
PM7_Global_Softness_ev	0.304228780042592
PM7_Chemical_Potential_ev	-4.136
PM7_Electronigativity_ev	4.136
PM7_Back_Donation_Energy_ev	-0.82175
PM7_Electrophilicity_ev	2.60214420444174
OPENEYE_Name	~{N}1-[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]-~{N}4,~{N}4-dimethyl-benzene-1,4-diamine
SMILES	c1cc(ccc1Nc2nccc(n2)c3c(nc(s3)C)C)N(C)C
Canonical_SMILES	Cc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)N(C)C)C
InChI	1/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21)/f/h20H
InChI_3D	1S/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21)
AuxInfo	1/1/N:14,15,16,17,1,2,3,4,5,6,11,12,7,8,9,10,13,18,20,21,19,22,23/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s9;d10;;;s11;s12;;;s6d13;d9s13;s11d12;s7s13;s8s16s17;s10s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;;0,1.0051,0;3.4668,1.0001,0;5.205,-.0101,0;.8674,-.4976,0;.8674,-2.2476,0;.0566,-2.8329,0;1.3673,-3.7881,0;1.7348,1.0051,0;-.894,-2.5223,0;1.9537,-4.5981,0;6.0667,-1.5126,0;6.937,-.0151,0;.8674,1.5126,0;1.7348,0,0;.3657,-3.7854,0;2.6023,1.5026,0;6.0696,-.5126,0;1.6784,-2.8331,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-.4327,-.2506,0;-.4337,1.2538,0;-1.0493,-2.9976,0;-.7386,-2.047,0;-1.3692,-2.367,0;1.5487,-4.8913,0;2.3587,-4.3049,0;2.2469,-5.0032,0;5.5667,-1.5112,0;6.5667,-1.5141,0;6.0652,-2.0126,0;7.1858,-.4489,0;6.6883,.4186,0;7.3708,.2336,0;2.6037,2.0026,0;
Duplicates	DB07562
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07562.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07562.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07562.sdf