CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195335_p7 (2538038)

Formula C₁₃H₁₈N₅OS

MW 292.38

InChIKey RMIIUQZUCWLAPV-GJVYYQJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 3.7313

PSA 149.88

MR 82.4207

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.96318

PM7_Total_Energy_ev -3236.10307

PM7_Electronic_Energy_ev -23416.23188

PM7_Dipole_Debye 15.85387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.324

PM7_LUMO_Energy_ev -4.74

PM7_COSMO_Area_square_ang 304.37

PM7_COSMO_Volue_cubic_ang 345.12

PM7_Electron_Affinity_ev 4.74

PM7_Ionization_Energy_ev 11.324

PM7_Energy_Gap_ev 6.584

PM7_Global_Hardness_ev 3.292

PM7_Global_Softness_ev 0.3037667071688943

PM7_Chemical_Potential_ev -8.032

PM7_Electronigativity_ev 8.032

PM7_Back_Donation_Energy_ev -0.823

PM7_Electrophilicity_ev 9.798454434993925

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

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

Canonical_SMILES CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)[NH]=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)/p+1/fC13H18N5OS/h18H,14-15H2/q+1

InChI_3D 1S/C13H18N5OS/c1-4-8-10(7(3)19)6(2)16-11(8)9-5-20-13(17-9)18-12(14)15/h5,16,18H,4,14-15H2,1-3H3

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:38nCCCCCCCCCCCCCNN+NNNOSHHHHHHHHHHHHHHHHHH/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;s15;/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;2.6357,.9246,0;

Duplicates CHEMBL5195335_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195335_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195335_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195335_p7.sdf

Formula	C₁₃H₁₈N₅OS
MW	292.38
InChIKey	RMIIUQZUCWLAPV-GJVYYQJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	3.7313
PSA	149.88
MR	82.4207
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.96318
PM7_Total_Energy_ev	-3236.10307
PM7_Electronic_Energy_ev	-23416.23188
PM7_Dipole_Debye	15.85387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.324
PM7_LUMO_Energy_ev	-4.74
PM7_COSMO_Area_square_ang	304.37
PM7_COSMO_Volue_cubic_ang	345.12
PM7_Electron_Affinity_ev	4.74
PM7_Ionization_Energy_ev	11.324
PM7_Energy_Gap_ev	6.584
PM7_Global_Hardness_ev	3.292
PM7_Global_Softness_ev	0.3037667071688943
PM7_Chemical_Potential_ev	-8.032
PM7_Electronigativity_ev	8.032
PM7_Back_Donation_Energy_ev	-0.823
PM7_Electrophilicity_ev	9.798454434993925
OPENEYE_Name	[4-(4-acetyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)thiazol-2-yl]-(diaminomethylene)ammonium
SMILES	c1c(nc(s1)[NH+]=C(N)N)c2c(c(c([nH]2)C)C(=O)C)CC
Canonical_SMILES	CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)[NH]=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)/p+1/fC13H18N5OS/h18H,14-15H2/q+1
InChI_3D	1S/C13H18N5OS/c1-4-8-10(7(3)19)6(2)16-11(8)9-5-20-13(17-9)18-12(14)15/h5,16,18H,4,14-15H2,1-3H3
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:38nCCCCCCCCCCCCCNN+NNNOSHHHHHHHHHHHHHHHHHH/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;s15;/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;2.6357,.9246,0;
Duplicates	CHEMBL5195335_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195335_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195335_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195335_p7.sdf