CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04101_p7_t0 (4399)

Formula C₁₀H₁₂N₅OS

MW 250.3

InChIKey OVKZTPFHUYGZBI-MQDULGCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 2.4606

PSA 123.02

MR 66.7749

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.37722

PM7_Total_Energy_ev -2784.26507

PM7_Electronic_Energy_ev -17233.45843

PM7_Dipole_Debye 13.51897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.848

PM7_LUMO_Energy_ev -5.245

PM7_COSMO_Area_square_ang 269.39

PM7_COSMO_Volue_cubic_ang 279.14

PM7_Electron_Affinity_ev 5.245

PM7_Ionization_Energy_ev 11.848

PM7_Energy_Gap_ev 6.603

PM7_Global_Hardness_ev 3.3015

PM7_Global_Softness_ev 0.3028926245645919

PM7_Chemical_Potential_ev -8.5465

PM7_Electronigativity_ev 8.5465

PM7_Back_Donation_Energy_ev -0.825375

PM7_Electrophilicity_ev 11.062041837043768

OPENEYE_Name (~{E})-[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]-[(hydroxyamino)methylene]ammonium

SMILES c1cnc(nc1c2c(nc(s2)C)C)[NH+]=CNO

Canonical_SMILES ON/C=[NH]/c1nccc(n1)c1sc(nc1C)C

InChI 1/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)/p+1/fC10H12N5OS/h12-13H/q+1

InChI_3D 1S/C10H12N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,12-13,16H,1-2H3/b12-5+

AuxInfo 1/1/N:9,10,1,2,8,5,6,3,4,7,11,14,15,13,12,16,17/F:m/rA:29nCCCCCCCCCCNNNN+NOSHHHHHHHHHHHH/rB:d1;s1;s3;d4;;;;s5;s6;s2d7;d3s7;s5d6;s7w8;s8;s15;s4s6;s1;s2;s8;s9;s9;s9;s10;s10;s10;s15;s16;s14;/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;3.4668,1.0001,0;-.894,-2.5223,0;1.9537,-4.5981,0;.8674,1.5126,0;1.7348,0,0;.3657,-3.7854,0;2.6023,1.5026,0;4.3343,1.4976,0;5.1989,.9951,0;1.6784,-2.8331,0;-.4327,-.2506,0;-.4337,1.2538,0;3.4654,.5001,0;-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;4.3358,1.9976,0;5.6326,1.2438,0;2.6037,2.0026,0;

Duplicates DB04101_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04101_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04101_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04101_p7_t0.sdf

Formula	C₁₀H₁₂N₅OS
MW	250.3
InChIKey	OVKZTPFHUYGZBI-MQDULGCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	2.4606
PSA	123.02
MR	66.7749
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.37722
PM7_Total_Energy_ev	-2784.26507
PM7_Electronic_Energy_ev	-17233.45843
PM7_Dipole_Debye	13.51897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.848
PM7_LUMO_Energy_ev	-5.245
PM7_COSMO_Area_square_ang	269.39
PM7_COSMO_Volue_cubic_ang	279.14
PM7_Electron_Affinity_ev	5.245
PM7_Ionization_Energy_ev	11.848
PM7_Energy_Gap_ev	6.603
PM7_Global_Hardness_ev	3.3015
PM7_Global_Softness_ev	0.3028926245645919
PM7_Chemical_Potential_ev	-8.5465
PM7_Electronigativity_ev	8.5465
PM7_Back_Donation_Energy_ev	-0.825375
PM7_Electrophilicity_ev	11.062041837043768
OPENEYE_Name	(~{E})-[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]-[(hydroxyamino)methylene]ammonium
SMILES	c1cnc(nc1c2c(nc(s2)C)C)[NH+]=CNO
Canonical_SMILES	ON/C=[NH]/c1nccc(n1)c1sc(nc1C)C
InChI	1/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)/p+1/fC10H12N5OS/h12-13H/q+1
InChI_3D	1S/C10H12N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,12-13,16H,1-2H3/b12-5+
AuxInfo	1/1/N:9,10,1,2,8,5,6,3,4,7,11,14,15,13,12,16,17/F:m/rA:29nCCCCCCCCCCNNNN+NOSHHHHHHHHHHHH/rB:d1;s1;s3;d4;;;;s5;s6;s2d7;d3s7;s5d6;s7w8;s8;s15;s4s6;s1;s2;s8;s9;s9;s9;s10;s10;s10;s15;s16;s14;/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;3.4668,1.0001,0;-.894,-2.5223,0;1.9537,-4.5981,0;.8674,1.5126,0;1.7348,0,0;.3657,-3.7854,0;2.6023,1.5026,0;4.3343,1.4976,0;5.1989,.9951,0;1.6784,-2.8331,0;-.4327,-.2506,0;-.4337,1.2538,0;3.4654,.5001,0;-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;4.3358,1.9976,0;5.6326,1.2438,0;2.6037,2.0026,0;
Duplicates	DB04101_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04101_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04101_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04101_p7_t0.sdf