CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195335_p0 (2538037)

Formula C₁₃H₁₇N₅OS

MW 291.37

InChIKey RMIIUQZUCWLAPV-KHCWMJRFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 3.5171

PSA 138.39

MR 81.458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.61739

PM7_Total_Energy_ev -3229.13496

PM7_Electronic_Energy_ev -23063.47579

PM7_Dipole_Debye 2.26576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.144

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 302.42

PM7_COSMO_Volue_cubic_ang 342.65

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 8.144

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -4.3355

PM7_Electronigativity_ev 4.3355

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 2.467711730340029

OPENEYE_Name 2-[4-(4-acetyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)thiazol-2-yl]guanidine

SMILES c1c(nc(s1)N=C(N)N)c2c(c(c([nH]2)C)C(=O)C)CC

Canonical_SMILES CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)N=C(N)N

InChI 1/C13H17N5OS/c1-4-8-10(7(3)19)6(2)16-11(8)9-5-20-13(17-9)18-12(14)15/h5,16H,4H2,1-3H3,(H4,14,15,17,18)/f/h14-15H2

InChI_3D 1S/C13H17N5OS/c1-4-8-10(7(3)19)6(2)16-11(8)9-5-20-13(17-9)18-12(14)15/h5,16H,4H2,1-3H3,(H4,14,15,17,18)

AuxInfo 1/1/N:12,10,11,13,1,6,8,3,4,2,5,9,7,17,18,16,14,15,19,20/E:(14,15)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;;s6;s8;;s3s12;s4d7;s7d9;s5s6;s9;s9;d8;s1s7;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s17;s18;s18;/rC:-.3065,.9519,0;-1.0918,-2.3502,0;-.2816,-1.7615,0;;-.5889,-.8082,0;-1.8992,-1.7604,0;1.3131,.9519,0;-1.093,-3.3502,0;2.4738,2.2375,0;-2.8501,-2.0699,0;-.2276,-3.8513,0;1.6198,-2.3817,0;.6691,-2.0716,0;1.0014,0,0;2.2646,1.2597,0;-1.5934,-.8079,0;1.7315,2.9076,0;3.4252,2.5453,0;-1.9597,-3.8492,0;.5007,1.5426,0;-.7821,1.1062,0;-2.6954,-2.5454,0;-3.0049,-1.5945,0;-3.3256,-2.2246,0;.0229,-3.4186,0;.2051,-4.1018,0;-.4781,-4.284,0;1.7749,-1.9063,0;1.4648,-2.857,0;2.0952,-2.5367,0;.8242,-1.5962,0;.5141,-2.547,0;-1.888,-.4039,0;1.2558,2.7538,0;1.8361,3.3966,0;3.5298,3.0342,0;3.7964,2.2102,0;

Duplicates CHEMBL5195335_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195335_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195335_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195335_p0.sdf

Formula	C₁₃H₁₇N₅OS
MW	291.37
InChIKey	RMIIUQZUCWLAPV-KHCWMJRFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	3.5171
PSA	138.39
MR	81.458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.61739
PM7_Total_Energy_ev	-3229.13496
PM7_Electronic_Energy_ev	-23063.47579
PM7_Dipole_Debye	2.26576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.144
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	302.42
PM7_COSMO_Volue_cubic_ang	342.65
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	8.144
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-4.3355
PM7_Electronigativity_ev	4.3355
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	2.467711730340029
OPENEYE_Name	2-[4-(4-acetyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)thiazol-2-yl]guanidine
SMILES	c1c(nc(s1)N=C(N)N)c2c(c(c([nH]2)C)C(=O)C)CC
Canonical_SMILES	CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)N=C(N)N
InChI	1/C13H17N5OS/c1-4-8-10(7(3)19)6(2)16-11(8)9-5-20-13(17-9)18-12(14)15/h5,16H,4H2,1-3H3,(H4,14,15,17,18)/f/h14-15H2
InChI_3D	1S/C13H17N5OS/c1-4-8-10(7(3)19)6(2)16-11(8)9-5-20-13(17-9)18-12(14)15/h5,16H,4H2,1-3H3,(H4,14,15,17,18)
AuxInfo	1/1/N:12,10,11,13,1,6,8,3,4,2,5,9,7,17,18,16,14,15,19,20/E:(14,15)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;;s6;s8;;s3s12;s4d7;s7d9;s5s6;s9;s9;d8;s1s7;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s17;s18;s18;/rC:-.3065,.9519,0;-1.0918,-2.3502,0;-.2816,-1.7615,0;;-.5889,-.8082,0;-1.8992,-1.7604,0;1.3131,.9519,0;-1.093,-3.3502,0;2.4738,2.2375,0;-2.8501,-2.0699,0;-.2276,-3.8513,0;1.6198,-2.3817,0;.6691,-2.0716,0;1.0014,0,0;2.2646,1.2597,0;-1.5934,-.8079,0;1.7315,2.9076,0;3.4252,2.5453,0;-1.9597,-3.8492,0;.5007,1.5426,0;-.7821,1.1062,0;-2.6954,-2.5454,0;-3.0049,-1.5945,0;-3.3256,-2.2246,0;.0229,-3.4186,0;.2051,-4.1018,0;-.4781,-4.284,0;1.7749,-1.9063,0;1.4648,-2.857,0;2.0952,-2.5367,0;.8242,-1.5962,0;.5141,-2.547,0;-1.888,-.4039,0;1.2558,2.7538,0;1.8361,3.3966,0;3.5298,3.0342,0;3.7964,2.2102,0;
Duplicates	CHEMBL5195335_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195335_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195335_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195335_p0.sdf