CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02091 (2350)

Formula C₉H₁₀N₄S

MW 206.26

InChIKey CTFDMGIBHFQWKB-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 2.3803

PSA 92.93

MR 57.4764

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.11086

PM7_Total_Energy_ev -2161.72585

PM7_Electronic_Energy_ev -12510.11609

PM7_Dipole_Debye 1.14565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 228.38

PM7_COSMO_Volue_cubic_ang 234.94

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 3.053064980638916

OPENEYE_Name 4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-amine

SMILES c1cnc(nc1c2c(nc(s2)C)C)N

Canonical_SMILES Nc1nccc(n1)c1sc(nc1C)C

InChI 1/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)/f/h10H2

InChI_3D 1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)

AuxInfo 1/1/N:8,9,1,2,5,6,3,4,7,13,10,12,11,14/F:m/rA:24nCCCCCCCCCNNNNSHHHHHHHHHH/rB:d1;s1;s3;d4;;;s5;s6;s2d7;d3s7;s5d6;s7;s4s6;s1;s2;s8;s8;s8;s9;s9;s9;s13;s13;/rC:;0,1.0051,0;.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;.8674,1.5126,0;1.7348,0,0;.3657,-3.7854,0;3.2529,1.8757,0;1.6784,-2.8331,0;-.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;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB02091

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02091.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02091.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02091.sdf

Formula	C₉H₁₀N₄S
MW	206.26
InChIKey	CTFDMGIBHFQWKB-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	2.3803
PSA	92.93
MR	57.4764
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.11086
PM7_Total_Energy_ev	-2161.72585
PM7_Electronic_Energy_ev	-12510.11609
PM7_Dipole_Debye	1.14565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	228.38
PM7_COSMO_Volue_cubic_ang	234.94
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	3.053064980638916
OPENEYE_Name	4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-amine
SMILES	c1cnc(nc1c2c(nc(s2)C)C)N
Canonical_SMILES	Nc1nccc(n1)c1sc(nc1C)C
InChI	1/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)/f/h10H2
InChI_3D	1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)
AuxInfo	1/1/N:8,9,1,2,5,6,3,4,7,13,10,12,11,14/F:m/rA:24nCCCCCCCCCNNNNSHHHHHHHHHH/rB:d1;s1;s3;d4;;;s5;s6;s2d7;d3s7;s5d6;s7;s4s6;s1;s2;s8;s8;s8;s9;s9;s9;s13;s13;/rC:;0,1.0051,0;.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;.8674,1.5126,0;1.7348,0,0;.3657,-3.7854,0;3.2529,1.8757,0;1.6784,-2.8331,0;-.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;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB02091
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02091.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02091.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02091.sdf