CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02833_t0 (3103)

Formula C₁₄H₁₂N₆O₂S

MW 328.35

InChIKey DYTKVFHLKPDNRW-HEBYQKOSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 4.2113

PSA 154.62

MR 89.2956

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.33565

PM7_Total_Energy_ev -3762.27025

PM7_Electronic_Energy_ev -26405.85166

PM7_Dipole_Debye 3.22559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 322.58

PM7_COSMO_Volue_cubic_ang 355.51

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 3.304906241556336

OPENEYE_Name 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]thiazol-2-amine

SMILES c1cc(cc(c1)[N+](=O)[O-])Nc2nccc(n2)c3c(nc(s3)N)C

Canonical_SMILES Nc1nc(c(s1)c1ccnc(n1)Nc1cccc(c1)[N](=O)O)C

InChI 1/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)/f/h18H,15H2

InChI_3D 1S/C14H13N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,21,22)(H,16,18,19)

AuxInfo 1/1/N:14,1,2,3,4,6,5,11,7,8,9,10,13,12,18,15,17,19,16,20,21,22,23/E:(21,22)/F:m/E:m/CRV:20.5/rA:35nCCCCCCCCCCCCCCNNNNNN+O-OSHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s4;s9;d10;;;s11;s6d12;d9s12;s11d13;s13;s7s12;s8;s20;d20;s10s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s18;s18;s19;/rC:5.2018,.9976,0;4.3351,1.4963,0;5.2004,-.0076,0;;3.4654,-.0051,0;0,1.0051,0;3.4668,1.0001,0;4.3322,-.5141,0;.8674,-.4976,0;.8674,-2.2476,0;.0566,-2.8329,0;1.7348,1.0051,0;1.3673,-3.7881,0;-.894,-2.5223,0;.8674,1.5126,0;1.7348,0,0;.3657,-3.7854,0;1.9537,-4.5981,0;2.6023,1.5026,0;4.3307,-1.5141,0;5.196,-2.0153,0;3.464,-2.0128,0;1.6784,-2.8331,0;5.6349,1.2476,0;4.3358,1.9963,0;5.6338,-.2569,0;-.4327,-.2506,0;3.0313,-.2532,0;-.4337,1.2538,0;-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 DB02833_t0;DB02833_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02833_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02833_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02833_t0.sdf

Formula	C₁₄H₁₂N₆O₂S
MW	328.35
InChIKey	DYTKVFHLKPDNRW-HEBYQKOSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	4.2113
PSA	154.62
MR	89.2956
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.33565
PM7_Total_Energy_ev	-3762.27025
PM7_Electronic_Energy_ev	-26405.85166
PM7_Dipole_Debye	3.22559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	322.58
PM7_COSMO_Volue_cubic_ang	355.51
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	3.304906241556336
OPENEYE_Name	4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]thiazol-2-amine
SMILES	c1cc(cc(c1)[N+](=O)[O-])Nc2nccc(n2)c3c(nc(s3)N)C
Canonical_SMILES	Nc1nc(c(s1)c1ccnc(n1)Nc1cccc(c1)[N](=O)O)C
InChI	1/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)/f/h18H,15H2
InChI_3D	1S/C14H13N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,21,22)(H,16,18,19)
AuxInfo	1/1/N:14,1,2,3,4,6,5,11,7,8,9,10,13,12,18,15,17,19,16,20,21,22,23/E:(21,22)/F:m/E:m/CRV:20.5/rA:35nCCCCCCCCCCCCCCNNNNNN+O-OSHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s4;s9;d10;;;s11;s6d12;d9s12;s11d13;s13;s7s12;s8;s20;d20;s10s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s18;s18;s19;/rC:5.2018,.9976,0;4.3351,1.4963,0;5.2004,-.0076,0;;3.4654,-.0051,0;0,1.0051,0;3.4668,1.0001,0;4.3322,-.5141,0;.8674,-.4976,0;.8674,-2.2476,0;.0566,-2.8329,0;1.7348,1.0051,0;1.3673,-3.7881,0;-.894,-2.5223,0;.8674,1.5126,0;1.7348,0,0;.3657,-3.7854,0;1.9537,-4.5981,0;2.6023,1.5026,0;4.3307,-1.5141,0;5.196,-2.0153,0;3.464,-2.0128,0;1.6784,-2.8331,0;5.6349,1.2476,0;4.3358,1.9963,0;5.6338,-.2569,0;-.4327,-.2506,0;3.0313,-.2532,0;-.4337,1.2538,0;-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	DB02833_t0;DB02833_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02833_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02833_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02833_t0.sdf