CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197311 (2540175)

Formula C₁₈H₁₉N₅O₂S

MW 369.44

InChIKey LWBNMHXGWKPIKB-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 2.8736

PSA 117.97

MR 102.654

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.16302

PM7_Total_Energy_ev -4164.88864

PM7_Electronic_Energy_ev -33363.93569

PM7_Dipole_Debye 5.16617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 367.61

PM7_COSMO_Volue_cubic_ang 435.67

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 3.328244717620973

OPENEYE_Name ~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]-3-methylsulfanyl-benzamide

SMILES c1cc(cc(c1)SC)C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C

Canonical_SMILES CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1cccc(c1)SC)C

InChI 1/C18H19N5O2S/c1-4-13-10-16(24)21-18(19-13)23-15(8-11(2)22-23)20-17(25)12-6-5-7-14(9-12)26-3/h5-10H,4H2,1-3H3,(H,20,25)(H,19,21,24)/f/h20-21H

InChI_3D 1S/C18H19N5O2S/c1-4-13-10-16(24)21-18(19-13)23-15(8-11(2)22-23)20-17(25)12-6-5-7-14(9-12)26-3/h5-10H,4H2,1-3H3,(H,20,25)(H,19,21,24)

AuxInfo 1/1/N:16,15,17,18,1,2,3,5,4,10,8,6,11,7,9,12,14,13,20,23,22,19,21,24,25,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;;d10;s10;;s6;s8;;;s11s16;d8;s11d13;s9s13s19;s12s13;s9s14;d12;d14;s7s17;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;s23;/rC:.9094,6.4704,0;1.6478,5.796,0;-.0479,6.1637,0;.4814,4.5114,0;3.6908,2.705,0;1.4387,4.8181,0;-.2667,5.1827,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;5.1816,1.7314,0;.8674,-2.4976,0;-1.431,3.9004,0;.8674,-1.4976,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;-1.219,4.8776,0;1.0161,6.9589,0;2.124,5.9486,0;-.4171,6.5009,0;.3769,4.0225,0;3.8954,3.1612,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;-.9424,3.7944,0;-1.9196,4.0063,0;-1.537,3.4117,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;

Duplicates CHEMBL5197311

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197311.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197311.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197311.sdf

Formula	C₁₈H₁₉N₅O₂S
MW	369.44
InChIKey	LWBNMHXGWKPIKB-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	2.8736
PSA	117.97
MR	102.654
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.16302
PM7_Total_Energy_ev	-4164.88864
PM7_Electronic_Energy_ev	-33363.93569
PM7_Dipole_Debye	5.16617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	367.61
PM7_COSMO_Volue_cubic_ang	435.67
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	3.328244717620973
OPENEYE_Name	~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]-3-methylsulfanyl-benzamide
SMILES	c1cc(cc(c1)SC)C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C
Canonical_SMILES	CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1cccc(c1)SC)C
InChI	1/C18H19N5O2S/c1-4-13-10-16(24)21-18(19-13)23-15(8-11(2)22-23)20-17(25)12-6-5-7-14(9-12)26-3/h5-10H,4H2,1-3H3,(H,20,25)(H,19,21,24)/f/h20-21H
InChI_3D	1S/C18H19N5O2S/c1-4-13-10-16(24)21-18(19-13)23-15(8-11(2)22-23)20-17(25)12-6-5-7-14(9-12)26-3/h5-10H,4H2,1-3H3,(H,20,25)(H,19,21,24)
AuxInfo	1/1/N:16,15,17,18,1,2,3,5,4,10,8,6,11,7,9,12,14,13,20,23,22,19,21,24,25,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;;d10;s10;;s6;s8;;;s11s16;d8;s11d13;s9s13s19;s12s13;s9s14;d12;d14;s7s17;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;s23;/rC:.9094,6.4704,0;1.6478,5.796,0;-.0479,6.1637,0;.4814,4.5114,0;3.6908,2.705,0;1.4387,4.8181,0;-.2667,5.1827,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;5.1816,1.7314,0;.8674,-2.4976,0;-1.431,3.9004,0;.8674,-1.4976,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;-1.219,4.8776,0;1.0161,6.9589,0;2.124,5.9486,0;-.4171,6.5009,0;.3769,4.0225,0;3.8954,3.1612,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;-.9424,3.7944,0;-1.9196,4.0063,0;-1.537,3.4117,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;
Duplicates	CHEMBL5197311
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197311.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197311.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197311.sdf