CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188252 (2530217)

Formula C₁₉H₁₉N₃O₃S

MW 369.44

InChIKey TYYXCZWTPKVYIR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.6047

PSA 92.79

MR 104.916

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.4596

PM7_Total_Energy_ev -4209.39808

PM7_Electronic_Energy_ev -33626.99649

PM7_Dipole_Debye 3.2814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.162

PM7_LUMO_Energy_ev -1.146

PM7_COSMO_Area_square_ang 370.06

PM7_COSMO_Volue_cubic_ang 423.66

PM7_Electron_Affinity_ev 1.146

PM7_Ionization_Energy_ev 8.162

PM7_Energy_Gap_ev 7.016

PM7_Global_Hardness_ev 3.508

PM7_Global_Softness_ev 0.28506271379703535

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -0.877

PM7_Electrophilicity_ev 3.0871887115165335

OPENEYE_Name (3,4-dimethoxyphenyl)-(2-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-4-yl)methanone

SMILES c1cc(c(cc1C(=O)c2c3c(ccs3)nc(n2)N4CCCC4)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C(=O)c1nc(nc2c1scc2)N1CCCC1

InChI 1/C19H19N3O3S/c1-24-14-6-5-12(11-15(14)25-2)17(23)16-18-13(7-10-26-18)20-19(21-16)22-8-3-4-9-22/h5-7,10-11H,3-4,8-9H2,1-2H3

InChI_3D 1S/C19H19N3O3S/c1-24-14-6-5-12(11-15(14)25-2)17(23)16-18-13(7-10-26-18)20-19(21-16)22-8-3-4-9-22/h5-7,10-11H,3-4,8-9H2,1-2H3

AuxInfo 1/0/N:18,19,14,15,1,2,3,16,17,5,4,6,7,8,9,11,13,10,12,20,21,22,23,24,25,26/E:(3,4)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;s10;;s6s11;;s14;s14;s15;;;s7d12;d11s12;s12s16s17;d13;s8s18;s9s19;s5s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-.8648,2.515,0;-1.733,3.0113,0;2.6938,-.3125,0;.0005,4.019,0;3.2858,.5023,0;.002,3.0138,0;1.736,-.0012,0;-1.7345,4.0165,0;-.8677,4.5254,0;1.736,1.0058,0;.868,1.5138,0;;.868,2.5138,0;-2.4517,-.8387,0;-1.951,-1.7061,0;-1.7806,-.0974,0;-.9708,-1.5003,0;-3.4665,4.0089,0;-1.7359,6.0242,0;.868,-.4978,0;0,1.0058,0;-.8653,-.5013,0;1.734,3.0138,0;-2.6027,4.5127,0;-.8692,5.5254,0;2.6938,1.3169,0;-.8641,2.015,0;-2.1653,2.76,0;2.8483,-.788,0;.4339,4.2684,0;3.7858,.5023,0;-2.8565,-1.1322,0;-2.7855,-.4665,0;-1.7973,-2.1819,0;-2.4079,-1.909,0;-2.1849,.1967,0;-1.5311,.3359,0;-.4708,-1.5009,0;-.9194,-1.9976,0;-3.2146,3.577,0;-3.7184,4.4408,0;-3.8984,3.757,0;-1.9853,5.5908,0;-1.4865,6.4576,0;-2.1693,6.2736,0;

Duplicates CHEMBL5188252

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188252.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188252.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188252.sdf

Formula	C₁₉H₁₉N₃O₃S
MW	369.44
InChIKey	TYYXCZWTPKVYIR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.6047
PSA	92.79
MR	104.916
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.4596
PM7_Total_Energy_ev	-4209.39808
PM7_Electronic_Energy_ev	-33626.99649
PM7_Dipole_Debye	3.2814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.162
PM7_LUMO_Energy_ev	-1.146
PM7_COSMO_Area_square_ang	370.06
PM7_COSMO_Volue_cubic_ang	423.66
PM7_Electron_Affinity_ev	1.146
PM7_Ionization_Energy_ev	8.162
PM7_Energy_Gap_ev	7.016
PM7_Global_Hardness_ev	3.508
PM7_Global_Softness_ev	0.28506271379703535
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-0.877
PM7_Electrophilicity_ev	3.0871887115165335
OPENEYE_Name	(3,4-dimethoxyphenyl)-(2-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-4-yl)methanone
SMILES	c1cc(c(cc1C(=O)c2c3c(ccs3)nc(n2)N4CCCC4)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C(=O)c1nc(nc2c1scc2)N1CCCC1
InChI	1/C19H19N3O3S/c1-24-14-6-5-12(11-15(14)25-2)17(23)16-18-13(7-10-26-18)20-19(21-16)22-8-3-4-9-22/h5-7,10-11H,3-4,8-9H2,1-2H3
InChI_3D	1S/C19H19N3O3S/c1-24-14-6-5-12(11-15(14)25-2)17(23)16-18-13(7-10-26-18)20-19(21-16)22-8-3-4-9-22/h5-7,10-11H,3-4,8-9H2,1-2H3
AuxInfo	1/0/N:18,19,14,15,1,2,3,16,17,5,4,6,7,8,9,11,13,10,12,20,21,22,23,24,25,26/E:(3,4)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;s10;;s6s11;;s14;s14;s15;;;s7d12;d11s12;s12s16s17;d13;s8s18;s9s19;s5s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-.8648,2.515,0;-1.733,3.0113,0;2.6938,-.3125,0;.0005,4.019,0;3.2858,.5023,0;.002,3.0138,0;1.736,-.0012,0;-1.7345,4.0165,0;-.8677,4.5254,0;1.736,1.0058,0;.868,1.5138,0;;.868,2.5138,0;-2.4517,-.8387,0;-1.951,-1.7061,0;-1.7806,-.0974,0;-.9708,-1.5003,0;-3.4665,4.0089,0;-1.7359,6.0242,0;.868,-.4978,0;0,1.0058,0;-.8653,-.5013,0;1.734,3.0138,0;-2.6027,4.5127,0;-.8692,5.5254,0;2.6938,1.3169,0;-.8641,2.015,0;-2.1653,2.76,0;2.8483,-.788,0;.4339,4.2684,0;3.7858,.5023,0;-2.8565,-1.1322,0;-2.7855,-.4665,0;-1.7973,-2.1819,0;-2.4079,-1.909,0;-2.1849,.1967,0;-1.5311,.3359,0;-.4708,-1.5009,0;-.9194,-1.9976,0;-3.2146,3.577,0;-3.7184,4.4408,0;-3.8984,3.757,0;-1.9853,5.5908,0;-1.4865,6.4576,0;-2.1693,6.2736,0;
Duplicates	CHEMBL5188252
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188252.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188252.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188252.sdf