CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194806 (2537443)

Formula C₂₀H₂₀N₆O₂S

MW 408.48

InChIKey GNXXBOTXRFDUTI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 3.06728

PSA 132.27

MR 114.898

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.19976

PM7_Total_Energy_ev -4610.07192

PM7_Electronic_Energy_ev -36175.24269

PM7_Dipole_Debye 3.78813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -1.342

PM7_COSMO_Area_square_ang 424.32

PM7_COSMO_Volue_cubic_ang 466.34

PM7_Electron_Affinity_ev 1.342

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 7.577

PM7_Global_Hardness_ev 3.7885

PM7_Global_Softness_ev 0.2639567110993797

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -0.947125

PM7_Electrophilicity_ev 3.4739382671241916

OPENEYE_Name 2-methoxy-5-[4-[[(3~{S})-1-propanoylpyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile

SMILES C(#N)c1cc(cnc1OC)c2cc3c(ncnc3s2)NC4CCN(C4)C(=O)CC

Canonical_SMILES CCC(=O)N1CC[C@@H](C1)Nc1ncnc2c1cc(s2)c1cnc(c(c1)C#N)OC

InChI 1/C20H20N6O2S/c1-3-17(27)26-5-4-14(10-26)25-18-15-7-16(29-20(15)24-11-23-18)13-6-12(8-21)19(28-2)22-9-13/h6-7,9,11,14H,3-5,10H2,1-2H3,(H,23,24,25)/f/h25H

InChI_3D 1S/C20H20N6O2S/c1-3-17(27)26-5-4-14(10-26)25-18-15-7-16(29-20(15)24-11-23-18)13-6-12(8-21)19(28-2)22-9-13/h6-7,9,11,14H,3-5,10H2,1-2H3,(H,23,24,25)/t14-/m0/s1

AuxInfo 1/1/N:18,19,20,14,15,2,3,1,4,16,5,6,8,17,7,9,13,10,11,12,21,22,23,24,26,25,27,28,29/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1d2;s3;s2d4;d3s8;d7;s6;s7;;;s14;;s14s16;;;s13s18;t1;s4d11;d5s10;s5d12;s13s15s16;s10s17;d13;s11s19;s9s12;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s26;/rC:6.2845,2.2396,0;4.787,1.3677,0;2.6938,-.3125,0;4.7897,-.3674,0;0,1.0058,0;5.787,1.3721,0;1.736,-.0012,0;4.2858,.5024,0;3.2858,.5023,0;.868,-.4978,0;6.291,.5024,0;1.736,1.0058,0;-.3459,-4.946,0;-1.6017,-2.6795,0;-1.6012,-3.6794,0;-.0596,-3.1821,0;-.6485,-2.372,0;1.6088,-5.369,0;7.7871,1.3751,0;.6314,-5.1575,0;6.7819,3.1071,0;5.7948,-.3718,0;;.868,1.5138,0;-.6515,-3.9938,0;.8675,-1.4978,0;-1.0178,-5.6867,0;7.2909,.5068,0;2.6938,1.3169,0;4.5364,1.8003,0;2.8483,-.788,0;4.5391,-.8001,0;-.4337,1.2545,0;-1.705,-2.1903,0;-2.0989,-2.7315,0;-2.0983,-3.6264,0;-1.7069,-4.1681,0;.3116,-3.5171,0;.3121,-2.8477,0;-.8513,-1.915,0;1.7146,-4.8803,0;1.5031,-5.8577,0;2.0975,-5.4747,0;7.353,1.6231,0;8.2212,1.127,0;8.0351,1.8092,0;.7372,-4.6688,0;.5257,-5.6462,0;1.3004,-1.748,0;

Duplicates CHEMBL5194806

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194806.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194806.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194806.sdf

Formula	C₂₀H₂₀N₆O₂S
MW	408.48
InChIKey	GNXXBOTXRFDUTI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	3.06728
PSA	132.27
MR	114.898
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.19976
PM7_Total_Energy_ev	-4610.07192
PM7_Electronic_Energy_ev	-36175.24269
PM7_Dipole_Debye	3.78813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-1.342
PM7_COSMO_Area_square_ang	424.32
PM7_COSMO_Volue_cubic_ang	466.34
PM7_Electron_Affinity_ev	1.342
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	7.577
PM7_Global_Hardness_ev	3.7885
PM7_Global_Softness_ev	0.2639567110993797
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-0.947125
PM7_Electrophilicity_ev	3.4739382671241916
OPENEYE_Name	2-methoxy-5-[4-[[(3~{S})-1-propanoylpyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile
SMILES	C(#N)c1cc(cnc1OC)c2cc3c(ncnc3s2)NC4CCN(C4)C(=O)CC
Canonical_SMILES	CCC(=O)N1CC[C@@H](C1)Nc1ncnc2c1cc(s2)c1cnc(c(c1)C#N)OC
InChI	1/C20H20N6O2S/c1-3-17(27)26-5-4-14(10-26)25-18-15-7-16(29-20(15)24-11-23-18)13-6-12(8-21)19(28-2)22-9-13/h6-7,9,11,14H,3-5,10H2,1-2H3,(H,23,24,25)/f/h25H
InChI_3D	1S/C20H20N6O2S/c1-3-17(27)26-5-4-14(10-26)25-18-15-7-16(29-20(15)24-11-23-18)13-6-12(8-21)19(28-2)22-9-13/h6-7,9,11,14H,3-5,10H2,1-2H3,(H,23,24,25)/t14-/m0/s1
AuxInfo	1/1/N:18,19,20,14,15,2,3,1,4,16,5,6,8,17,7,9,13,10,11,12,21,22,23,24,26,25,27,28,29/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1d2;s3;s2d4;d3s8;d7;s6;s7;;;s14;;s14s16;;;s13s18;t1;s4d11;d5s10;s5d12;s13s15s16;s10s17;d13;s11s19;s9s12;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s26;/rC:6.2845,2.2396,0;4.787,1.3677,0;2.6938,-.3125,0;4.7897,-.3674,0;0,1.0058,0;5.787,1.3721,0;1.736,-.0012,0;4.2858,.5024,0;3.2858,.5023,0;.868,-.4978,0;6.291,.5024,0;1.736,1.0058,0;-.3459,-4.946,0;-1.6017,-2.6795,0;-1.6012,-3.6794,0;-.0596,-3.1821,0;-.6485,-2.372,0;1.6088,-5.369,0;7.7871,1.3751,0;.6314,-5.1575,0;6.7819,3.1071,0;5.7948,-.3718,0;;.868,1.5138,0;-.6515,-3.9938,0;.8675,-1.4978,0;-1.0178,-5.6867,0;7.2909,.5068,0;2.6938,1.3169,0;4.5364,1.8003,0;2.8483,-.788,0;4.5391,-.8001,0;-.4337,1.2545,0;-1.705,-2.1903,0;-2.0989,-2.7315,0;-2.0983,-3.6264,0;-1.7069,-4.1681,0;.3116,-3.5171,0;.3121,-2.8477,0;-.8513,-1.915,0;1.7146,-4.8803,0;1.5031,-5.8577,0;2.0975,-5.4747,0;7.353,1.6231,0;8.2212,1.127,0;8.0351,1.8092,0;.7372,-4.6688,0;.5257,-5.6462,0;1.3004,-1.748,0;
Duplicates	CHEMBL5194806
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194806.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194806.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194806.sdf