CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199087 (2542031)

Formula C₁₈H₂₀N₆O₂S

MW 384.46

InChIKey MDDVLVLXLZPCOV-MPIMZMORNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

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 1.02

logP 2.5906

PSA 121.37

MR 107.978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.55146

PM7_Total_Energy_ev -4364.72264

PM7_Electronic_Energy_ev -33379.63642

PM7_Dipole_Debye 5.2896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 396.91

PM7_COSMO_Volue_cubic_ang 433.75

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 3.3826773470464135

OPENEYE_Name 1-[(3~{S})-3-[[6-(2-methoxypyrimidin-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one

SMILES c1c2c(ncnc2sc1c3cnc(nc3)OC)NC4CCN(C4)C(=O)CC

Canonical_SMILES CCC(=O)N1CC[C@@H](C1)Nc1ncnc2c1cc(s2)c1cnc(nc1)OC

InChI 1/C18H20N6O2S/c1-3-15(25)24-5-4-12(9-24)23-16-13-6-14(27-17(13)22-10-21-16)11-7-19-18(26-2)20-8-11/h6-8,10,12H,3-5,9H2,1-2H3,(H,21,22,23)/f/h23H

InChI_3D 1S/C18H20N6O2S/c1-3-15(25)24-5-4-12(9-24)23-16-13-6-14(27-17(13)22-10-21-16)11-7-19-18(26-2)20-8-11/h6-8,10,12H,3-5,9H2,1-2H3,(H,21,22,23)/t12-/m0/s1

AuxInfo 1/1/N:16,17,18,12,13,1,2,3,14,4,6,15,5,7,11,8,9,10,19,20,21,22,24,23,25,26,27/E:(7,8)(19,20)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;d1s6;d5;s5;;;;s12;;s12s14;;;s11s16;s2d10;d3s10;d4s8;s4d9;s11s13s14;s8s15;d11;s10s17;s7s9;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s24;/rC:2.6938,-.3125,0;4.7895,1.3721,0;4.787,-.3629,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;6.2907,.5027,0;-.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;7.7944,1.3624,0;.6314,-5.1575,0;5.7944,1.3766,0;5.787,-.367,0;;.868,1.5138,0;-.6515,-3.9938,0;.8675,-1.4978,0;-1.0178,-5.6867,0;7.2907,.4985,0;2.6938,1.3169,0;2.8483,-.788,0;4.5388,1.8048,0;4.5365,-.7956,0;-.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;7.3624,1.6143,0;8.2263,1.1106,0;8.0462,1.7944,0;.7372,-4.6688,0;.5257,-5.6462,0;1.3004,-1.748,0;

Duplicates CHEMBL5199087

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199087.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199087.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199087.sdf

Formula	C₁₈H₂₀N₆O₂S
MW	384.46
InChIKey	MDDVLVLXLZPCOV-MPIMZMORNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
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	1.02
logP	2.5906
PSA	121.37
MR	107.978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.55146
PM7_Total_Energy_ev	-4364.72264
PM7_Electronic_Energy_ev	-33379.63642
PM7_Dipole_Debye	5.2896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	396.91
PM7_COSMO_Volue_cubic_ang	433.75
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	3.3826773470464135
OPENEYE_Name	1-[(3~{S})-3-[[6-(2-methoxypyrimidin-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILES	c1c2c(ncnc2sc1c3cnc(nc3)OC)NC4CCN(C4)C(=O)CC
Canonical_SMILES	CCC(=O)N1CC[C@@H](C1)Nc1ncnc2c1cc(s2)c1cnc(nc1)OC
InChI	1/C18H20N6O2S/c1-3-15(25)24-5-4-12(9-24)23-16-13-6-14(27-17(13)22-10-21-16)11-7-19-18(26-2)20-8-11/h6-8,10,12H,3-5,9H2,1-2H3,(H,21,22,23)/f/h23H
InChI_3D	1S/C18H20N6O2S/c1-3-15(25)24-5-4-12(9-24)23-16-13-6-14(27-17(13)22-10-21-16)11-7-19-18(26-2)20-8-11/h6-8,10,12H,3-5,9H2,1-2H3,(H,21,22,23)/t12-/m0/s1
AuxInfo	1/1/N:16,17,18,12,13,1,2,3,14,4,6,15,5,7,11,8,9,10,19,20,21,22,24,23,25,26,27/E:(7,8)(19,20)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;d1s6;d5;s5;;;;s12;;s12s14;;;s11s16;s2d10;d3s10;d4s8;s4d9;s11s13s14;s8s15;d11;s10s17;s7s9;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s24;/rC:2.6938,-.3125,0;4.7895,1.3721,0;4.787,-.3629,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;6.2907,.5027,0;-.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;7.7944,1.3624,0;.6314,-5.1575,0;5.7944,1.3766,0;5.787,-.367,0;;.868,1.5138,0;-.6515,-3.9938,0;.8675,-1.4978,0;-1.0178,-5.6867,0;7.2907,.4985,0;2.6938,1.3169,0;2.8483,-.788,0;4.5388,1.8048,0;4.5365,-.7956,0;-.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;7.3624,1.6143,0;8.2263,1.1106,0;8.0462,1.7944,0;.7372,-4.6688,0;.5257,-5.6462,0;1.3004,-1.748,0;
Duplicates	CHEMBL5199087
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199087.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199087.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199087.sdf