CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08075 (7621)

Formula C₇H₇N₅S

MW 193.23

InChIKey FHERIFNAOMUFRM-SPRAGNMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 1.9269

PSA 118.95

MR 51.9488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.92796

PM7_Total_Energy_ev -2061.12326

PM7_Electronic_Energy_ev -10992.64025

PM7_Dipole_Debye 3.1925

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 206.7

PM7_COSMO_Volue_cubic_ang 207.7

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 2.9520493084016395

OPENEYE_Name 4-(2-aminopyrimidin-4-yl)thiazol-2-amine

SMILES c1cnc(nc1c2csc(n2)N)N

Canonical_SMILES Nc1scc(n1)c1ccnc(n1)N

InChI 1/C7H7N5S/c8-6-10-2-1-4(11-6)5-3-13-7(9)12-5/h1-3H,(H2,9,12)(H2,8,10,11)/f/h8-9H2

InChI_3D 1S/C7H7N5S/c8-6-10-2-1-4(11-6)5-3-13-7(9)12-5/h1-3H,(H2,9,12)(H2,8,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,11,12,8,9,10,13/F:m/rA:20nCCCCCCCNNNNNSHHHHHHH/rB:d1;;s1;d3s4;;;s2d6;d4s6;s5d7;s6;s7;s3s7;s1;s2;s3;s11;s11;s12;s12;/rC:;0,1.0051,0;1.6757,-2.0865,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;.3666,-3.0402,0;.8674,1.5126,0;1.7348,0,0;.058,-2.0873,0;3.2529,1.8757,0;-.2211,-3.8492,0;1.3711,-3.0392,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1509,-1.9312,0;3.2543,2.3757,0;3.6852,1.6245,0;-.0178,-4.306,0;-.7184,-3.7969,0;

Duplicates DB08075

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08075.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08075.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08075.sdf

Formula	C₇H₇N₅S
MW	193.23
InChIKey	FHERIFNAOMUFRM-SPRAGNMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	1.9269
PSA	118.95
MR	51.9488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.92796
PM7_Total_Energy_ev	-2061.12326
PM7_Electronic_Energy_ev	-10992.64025
PM7_Dipole_Debye	3.1925
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	206.7
PM7_COSMO_Volue_cubic_ang	207.7
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	2.9520493084016395
OPENEYE_Name	4-(2-aminopyrimidin-4-yl)thiazol-2-amine
SMILES	c1cnc(nc1c2csc(n2)N)N
Canonical_SMILES	Nc1scc(n1)c1ccnc(n1)N
InChI	1/C7H7N5S/c8-6-10-2-1-4(11-6)5-3-13-7(9)12-5/h1-3H,(H2,9,12)(H2,8,10,11)/f/h8-9H2
InChI_3D	1S/C7H7N5S/c8-6-10-2-1-4(11-6)5-3-13-7(9)12-5/h1-3H,(H2,9,12)(H2,8,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,11,12,8,9,10,13/F:m/rA:20nCCCCCCCNNNNNSHHHHHHH/rB:d1;;s1;d3s4;;;s2d6;d4s6;s5d7;s6;s7;s3s7;s1;s2;s3;s11;s11;s12;s12;/rC:;0,1.0051,0;1.6757,-2.0865,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;.3666,-3.0402,0;.8674,1.5126,0;1.7348,0,0;.058,-2.0873,0;3.2529,1.8757,0;-.2211,-3.8492,0;1.3711,-3.0392,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1509,-1.9312,0;3.2543,2.3757,0;3.6852,1.6245,0;-.0178,-4.306,0;-.7184,-3.7969,0;
Duplicates	DB08075
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08075.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08075.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08075.sdf