CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187233 (2529128)

Formula C₂₃H₂₆N₆O₂S

MW 450.56

InChIKey SHJXGEMYQQDYJP-PMWDVLQYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 4.521

PSA 141.48

MR 130.405

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.81338

PM7_Total_Energy_ev -5060.98104

PM7_Electronic_Energy_ev -48371.42624

PM7_Dipole_Debye 2.15455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.245

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 414.07

PM7_COSMO_Volue_cubic_ang 532.34

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 8.245

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -4.5455

PM7_Electronigativity_ev 4.5455

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 2.7924814501959725

OPENEYE_Name (1~{S},2~{R})-2-[[2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentanecarboxamide

SMILES c1cc(cc(c1)Nc2nc3ccsc3c(n2)NC4CCCC4C(=O)N)C(=O)N5CCCC5

Canonical_SMILES NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2cccc(c2)C(=O)N2CCCC2)nc2c1scc2

InChI 1/C23H26N6O2S/c24-20(30)16-7-4-8-17(16)26-21-19-18(9-12-32-19)27-23(28-21)25-15-6-3-5-14(13-15)22(31)29-10-1-2-11-29/h3,5-6,9,12-13,16-17H,1-2,4,7-8,10-11H2,(H2,24,30)(H2,25,26,27,28)/f/h25-26H,24H2

InChI_3D 1S/C23H26N6O2S/c24-20(30)16-7-4-8-17(16)26-21-19-18(9-12-32-19)27-23(28-21)25-15-6-3-5-14(13-15)22(31)29-10-1-2-11-29/h3,5-6,9,12-13,16-17H,1-2,4,7-8,10-11H2,(H2,24,30)(H2,25,26,27,28)/t16-,17+/m0/s1

AuxInfo 1/1/N:16,17,1,15,2,3,18,19,4,20,21,6,5,7,9,22,23,8,10,14,11,13,12,27,28,29,24,25,26,31,30,32/E:(1,2)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;s4;d3s5;d8;s10;;s7;;;;s16;s15;s15;s16;s17;s14s18;s19s22;s8d12;d11s12;s13s20s21;s14;s9s12;s11s23;d13;d14;s6s10;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;s27;s28;s29;/rC:.0058,-3.0129,0;-.861,-3.5116,0;.0044,-2.0077,0;2.6938,-.3125,0;-1.7306,-2.0102,0;3.2858,.5023,0;-1.7292,-3.0154,0;1.736,-.0012,0;-.8639,-1.5013,0;1.736,1.0058,0;.868,1.5138,0;;-3.2422,-3.8948,0;-1.9592,1.9813,0;-.6472,5.0064,0;-5.6975,-3.0667,0;-5.2005,-2.1972,0;-1.6003,4.6985,0;-.0581,4.1966,0;-5.0231,-3.8051,0;-4.2195,-2.3987,0;-1.6001,3.694,0;-.6475,3.3888,0;.868,-.4978,0;0,1.0058,0;-4.1096,-3.3973,0;-2.9093,1.6696,0;-.8653,-.5013,0;.868,2.5138,0;-3.2393,-4.8948,0;-1.2141,1.3142,0;2.6938,1.3169,0;.4388,-3.2629,0;-.8602,-4.0116,0;.4378,-1.7583,0;2.8483,-.788,0;-2.1647,-1.7621,0;3.7858,.5023,0;-.8502,5.4634,0;-.2142,5.2564,0;-6.1035,-2.775,0;-6.0297,-3.4404,0;-5.0489,-1.7207,0;-5.6584,-1.9962,0;-2.0976,4.6464,0;-1.7038,5.1877,0;.3136,4.5311,0;.3131,3.8617,0;-5.4262,-4.101,0;-4.7718,-4.2373,0;-3.7195,-2.396,0;-4.1703,-1.9012,0;-2.0974,3.7455,0;-.85,2.9316,0;-3.0119,1.1802,0;-3.2818,2.0031,0;-1.2987,-.2519,0;1.301,2.7638,0;

Duplicates CHEMBL5187233

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187233.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187233.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187233.sdf

Formula	C₂₃H₂₆N₆O₂S
MW	450.56
InChIKey	SHJXGEMYQQDYJP-PMWDVLQYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	4.521
PSA	141.48
MR	130.405
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.81338
PM7_Total_Energy_ev	-5060.98104
PM7_Electronic_Energy_ev	-48371.42624
PM7_Dipole_Debye	2.15455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.245
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	414.07
PM7_COSMO_Volue_cubic_ang	532.34
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	8.245
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-4.5455
PM7_Electronigativity_ev	4.5455
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	2.7924814501959725
OPENEYE_Name	(1~{S},2~{R})-2-[[2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentanecarboxamide
SMILES	c1cc(cc(c1)Nc2nc3ccsc3c(n2)NC4CCCC4C(=O)N)C(=O)N5CCCC5
Canonical_SMILES	NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2cccc(c2)C(=O)N2CCCC2)nc2c1scc2
InChI	1/C23H26N6O2S/c24-20(30)16-7-4-8-17(16)26-21-19-18(9-12-32-19)27-23(28-21)25-15-6-3-5-14(13-15)22(31)29-10-1-2-11-29/h3,5-6,9,12-13,16-17H,1-2,4,7-8,10-11H2,(H2,24,30)(H2,25,26,27,28)/f/h25-26H,24H2
InChI_3D	1S/C23H26N6O2S/c24-20(30)16-7-4-8-17(16)26-21-19-18(9-12-32-19)27-23(28-21)25-15-6-3-5-14(13-15)22(31)29-10-1-2-11-29/h3,5-6,9,12-13,16-17H,1-2,4,7-8,10-11H2,(H2,24,30)(H2,25,26,27,28)/t16-,17+/m0/s1
AuxInfo	1/1/N:16,17,1,15,2,3,18,19,4,20,21,6,5,7,9,22,23,8,10,14,11,13,12,27,28,29,24,25,26,31,30,32/E:(1,2)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;s4;d3s5;d8;s10;;s7;;;;s16;s15;s15;s16;s17;s14s18;s19s22;s8d12;d11s12;s13s20s21;s14;s9s12;s11s23;d13;d14;s6s10;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;s27;s28;s29;/rC:.0058,-3.0129,0;-.861,-3.5116,0;.0044,-2.0077,0;2.6938,-.3125,0;-1.7306,-2.0102,0;3.2858,.5023,0;-1.7292,-3.0154,0;1.736,-.0012,0;-.8639,-1.5013,0;1.736,1.0058,0;.868,1.5138,0;;-3.2422,-3.8948,0;-1.9592,1.9813,0;-.6472,5.0064,0;-5.6975,-3.0667,0;-5.2005,-2.1972,0;-1.6003,4.6985,0;-.0581,4.1966,0;-5.0231,-3.8051,0;-4.2195,-2.3987,0;-1.6001,3.694,0;-.6475,3.3888,0;.868,-.4978,0;0,1.0058,0;-4.1096,-3.3973,0;-2.9093,1.6696,0;-.8653,-.5013,0;.868,2.5138,0;-3.2393,-4.8948,0;-1.2141,1.3142,0;2.6938,1.3169,0;.4388,-3.2629,0;-.8602,-4.0116,0;.4378,-1.7583,0;2.8483,-.788,0;-2.1647,-1.7621,0;3.7858,.5023,0;-.8502,5.4634,0;-.2142,5.2564,0;-6.1035,-2.775,0;-6.0297,-3.4404,0;-5.0489,-1.7207,0;-5.6584,-1.9962,0;-2.0976,4.6464,0;-1.7038,5.1877,0;.3136,4.5311,0;.3131,3.8617,0;-5.4262,-4.101,0;-4.7718,-4.2373,0;-3.7195,-2.396,0;-4.1703,-1.9012,0;-2.0974,3.7455,0;-.85,2.9316,0;-3.0119,1.1802,0;-3.2818,2.0031,0;-1.2987,-.2519,0;1.301,2.7638,0;
Duplicates	CHEMBL5187233
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187233.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187233.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187233.sdf