CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189976_s0 (2532128)

Formula C₂₀H₂₁N₃O₅S

MW 415.46

InChIKey AROUOKQBHAEYOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.5841

PSA 122.25

MR 112.569

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.97476

PM7_Total_Energy_ev -4949.30998

PM7_Electronic_Energy_ev -41556.46136

PM7_Dipole_Debye 3.21762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.266

PM7_LUMO_Energy_ev -1.274

PM7_COSMO_Area_square_ang 395

PM7_COSMO_Volue_cubic_ang 470.21

PM7_Electron_Affinity_ev 1.274

PM7_Ionization_Energy_ev 8.266

PM7_Energy_Gap_ev 6.992

PM7_Global_Hardness_ev 3.496

PM7_Global_Softness_ev 0.28604118993135014

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -0.874

PM7_Electrophilicity_ev 3.254133295194508

OPENEYE_Name [2-[(3~{S})-3-hydroxypyrrolidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone

SMILES c1csc2c1nc(nc2C(=O)c3cc(c(c(c3)OC)OC)OC)N4CCC(C4)O

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)c1nc(nc2c1scc2)N1CC[C@@H](C1)O

InChI 1/C20H21N3O5S/c1-26-14-8-11(9-15(27-2)18(14)28-3)17(25)16-19-13(5-7-29-19)21-20(22-16)23-6-4-12(24)10-23/h5,7-9,12,24H,4,6,10H2,1-3H3

InChI_3D 1S/C20H21N3O5S/c1-26-14-8-11(9-15(27-2)18(14)28-3)17(25)16-19-13(5-7-29-19)21-20(22-16)23-6-4-12(24)10-23/h5,7-9,12,24H,4,6,10H2,1-3H3/t12-/m0/s1

AuxInfo 1/0/N:18,19,20,14,1,15,4,2,3,16,5,17,6,7,8,11,13,9,10,12,21,22,23,25,24,26,27,28,29/E:(1,2)(8,9)(14,15)(26,27)/rA:50cCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s1;s2;d3;d7s8;d6;s10;;s5s11;;s14;;s14s16;;;;s6d12;d11s12;s12s15s16;d13;s17;s7s18;s8s19;s9s20;s4s10;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;/rC:2.6938,-.3125,0;-.6446,4.3888,0;-1.5121,2.8863,0;3.2858,.5023,0;-.6475,3.3888,0;1.736,-.0012,0;-1.5152,4.8914,0;-2.3827,3.3889,0;-2.3886,4.394,0;1.736,1.0058,0;.868,1.5138,0;;.868,2.5138,0;-2.4517,-.8387,0;-1.7806,-.0974,0;-.9708,-1.5003,0;-1.951,-1.7061,0;-.6447,6.3889,0;-3.2443,1.8863,0;-3.2546,5.894,0;.868,-.4978,0;0,1.0058,0;-.8653,-.5013,0;1.734,3.0138,0;-1.413,-3.3713,0;-1.5122,5.8914,0;-3.2472,2.8863,0;-3.2546,4.894,0;2.6938,1.3169,0;2.8483,-.788,0;-.2113,4.6382,0;-1.5114,2.3863,0;3.7858,.5023,0;-2.8565,-1.1322,0;-2.7855,-.4665,0;-2.1849,.1967,0;-1.5311,.3359,0;-.4708,-1.5009,0;-.9194,-1.9976,0;-2.4079,-1.909,0;-.396,5.9551,0;-.8934,6.8226,0;-.211,6.6376,0;-2.7443,1.8878,0;-3.7443,1.8849,0;-3.2428,1.3863,0;-3.7546,5.894,0;-2.7546,5.894,0;-3.2546,6.394,0;-1.7482,-3.7423,0;

Duplicates CHEMBL5189976_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189976_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189976_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189976_s0.sdf

Formula	C₂₀H₂₁N₃O₅S
MW	415.46
InChIKey	AROUOKQBHAEYOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.5841
PSA	122.25
MR	112.569
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.97476
PM7_Total_Energy_ev	-4949.30998
PM7_Electronic_Energy_ev	-41556.46136
PM7_Dipole_Debye	3.21762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.266
PM7_LUMO_Energy_ev	-1.274
PM7_COSMO_Area_square_ang	395
PM7_COSMO_Volue_cubic_ang	470.21
PM7_Electron_Affinity_ev	1.274
PM7_Ionization_Energy_ev	8.266
PM7_Energy_Gap_ev	6.992
PM7_Global_Hardness_ev	3.496
PM7_Global_Softness_ev	0.28604118993135014
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-0.874
PM7_Electrophilicity_ev	3.254133295194508
OPENEYE_Name	[2-[(3~{S})-3-hydroxypyrrolidin-1-yl]thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILES	c1csc2c1nc(nc2C(=O)c3cc(c(c(c3)OC)OC)OC)N4CCC(C4)O
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)c1nc(nc2c1scc2)N1CC[C@@H](C1)O
InChI	1/C20H21N3O5S/c1-26-14-8-11(9-15(27-2)18(14)28-3)17(25)16-19-13(5-7-29-19)21-20(22-16)23-6-4-12(24)10-23/h5,7-9,12,24H,4,6,10H2,1-3H3
InChI_3D	1S/C20H21N3O5S/c1-26-14-8-11(9-15(27-2)18(14)28-3)17(25)16-19-13(5-7-29-19)21-20(22-16)23-6-4-12(24)10-23/h5,7-9,12,24H,4,6,10H2,1-3H3/t12-/m0/s1
AuxInfo	1/0/N:18,19,20,14,1,15,4,2,3,16,5,17,6,7,8,11,13,9,10,12,21,22,23,25,24,26,27,28,29/E:(1,2)(8,9)(14,15)(26,27)/rA:50cCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s1;s2;d3;d7s8;d6;s10;;s5s11;;s14;;s14s16;;;;s6d12;d11s12;s12s15s16;d13;s17;s7s18;s8s19;s9s20;s4s10;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;/rC:2.6938,-.3125,0;-.6446,4.3888,0;-1.5121,2.8863,0;3.2858,.5023,0;-.6475,3.3888,0;1.736,-.0012,0;-1.5152,4.8914,0;-2.3827,3.3889,0;-2.3886,4.394,0;1.736,1.0058,0;.868,1.5138,0;;.868,2.5138,0;-2.4517,-.8387,0;-1.7806,-.0974,0;-.9708,-1.5003,0;-1.951,-1.7061,0;-.6447,6.3889,0;-3.2443,1.8863,0;-3.2546,5.894,0;.868,-.4978,0;0,1.0058,0;-.8653,-.5013,0;1.734,3.0138,0;-1.413,-3.3713,0;-1.5122,5.8914,0;-3.2472,2.8863,0;-3.2546,4.894,0;2.6938,1.3169,0;2.8483,-.788,0;-.2113,4.6382,0;-1.5114,2.3863,0;3.7858,.5023,0;-2.8565,-1.1322,0;-2.7855,-.4665,0;-2.1849,.1967,0;-1.5311,.3359,0;-.4708,-1.5009,0;-.9194,-1.9976,0;-2.4079,-1.909,0;-.396,5.9551,0;-.8934,6.8226,0;-.211,6.6376,0;-2.7443,1.8878,0;-3.7443,1.8849,0;-3.2428,1.3863,0;-3.7546,5.894,0;-2.7546,5.894,0;-3.2546,6.394,0;-1.7482,-3.7423,0;
Duplicates	CHEMBL5189976_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189976_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189976_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189976_s0.sdf