CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190613 (2532856)

Formula C₂₀H₂₃N₅O₂S

MW 397.49

InChIKey LESQOQKTGJFQCM-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.504

PSA 108.48

MR 115.149

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.84679

PM7_Total_Energy_ev -4465.30252

PM7_Electronic_Energy_ev -35468.62464

PM7_Dipole_Debye 6.50574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 417.8

PM7_COSMO_Volue_cubic_ang 459.66

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 3.0628947025052193

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

SMILES c1c2c(ncnc2sc1c3cc(c(nc3)OC)C)NC4CCN(C4)C(=O)CC

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

InChI 1/C20H23N5O2S/c1-4-17(26)25-6-5-14(10-25)24-18-15-8-16(28-20(15)23-11-22-18)13-7-12(2)19(27-3)21-9-13/h7-9,11,14H,4-6,10H2,1-3H3,(H,22,23,24)/f/h24H

InChI_3D 1S/C20H23N5O2S/c1-4-17(26)25-6-5-14(10-25)24-18-15-8-16(28-20(15)23-11-22-18)13-7-12(2)19(27-3)21-9-13/h7-9,11,14H,4-6,10H2,1-3H3,(H,22,23,24)/t14-/m0/s1

AuxInfo 1/1/N:18,17,19,20,13,14,2,1,3,15,4,7,6,16,5,8,12,9,10,11,21,22,23,25,24,26,27,28/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;s2;d1s6;d5;d7;s5;;;s13;;s13s15;s7;;;s12s18;d3s10;d4s9;s4d11;s12s14s15;s9s16;d12;s10s19;s8s11;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;/rC:2.6938,-.3125,0;4.787,1.3677,0;4.7897,-.3674,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.787,1.3721,0;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;6.2845,2.2396,0;1.6088,-5.369,0;7.7948,-.357,0;.6314,-5.1575,0;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;2.8483,-.788,0;4.5364,1.8003,0;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;6.7182,1.9909,0;5.8507,2.4883,0;6.5332,2.6734,0;1.7146,-4.8803,0;1.5031,-5.8577,0;2.0975,-5.4747,0;7.3629,-.6089,0;8.2267,-.105,0;8.0467,-.7889,0;.7372,-4.6688,0;.5257,-5.6462,0;1.3004,-1.748,0;

Duplicates CHEMBL5190613

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190613.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190613.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190613.sdf

Formula	C₂₀H₂₃N₅O₂S
MW	397.49
InChIKey	LESQOQKTGJFQCM-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.504
PSA	108.48
MR	115.149
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.84679
PM7_Total_Energy_ev	-4465.30252
PM7_Electronic_Energy_ev	-35468.62464
PM7_Dipole_Debye	6.50574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	417.8
PM7_COSMO_Volue_cubic_ang	459.66
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	3.0628947025052193
OPENEYE_Name	1-[(3~{S})-3-[[6-(6-methoxy-5-methyl-3-pyridyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILES	c1c2c(ncnc2sc1c3cc(c(nc3)OC)C)NC4CCN(C4)C(=O)CC
Canonical_SMILES	CCC(=O)N1CC[C@@H](C1)Nc1ncnc2c1cc(s2)c1cnc(c(c1)C)OC
InChI	1/C20H23N5O2S/c1-4-17(26)25-6-5-14(10-25)24-18-15-8-16(28-20(15)23-11-22-18)13-7-12(2)19(27-3)21-9-13/h7-9,11,14H,4-6,10H2,1-3H3,(H,22,23,24)/f/h24H
InChI_3D	1S/C20H23N5O2S/c1-4-17(26)25-6-5-14(10-25)24-18-15-8-16(28-20(15)23-11-22-18)13-7-12(2)19(27-3)21-9-13/h7-9,11,14H,4-6,10H2,1-3H3,(H,22,23,24)/t14-/m0/s1
AuxInfo	1/1/N:18,17,19,20,13,14,2,1,3,15,4,7,6,16,5,8,12,9,10,11,21,22,23,25,24,26,27,28/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;s2;d1s6;d5;d7;s5;;;s13;;s13s15;s7;;;s12s18;d3s10;d4s9;s4d11;s12s14s15;s9s16;d12;s10s19;s8s11;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;/rC:2.6938,-.3125,0;4.787,1.3677,0;4.7897,-.3674,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.787,1.3721,0;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;6.2845,2.2396,0;1.6088,-5.369,0;7.7948,-.357,0;.6314,-5.1575,0;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;2.8483,-.788,0;4.5364,1.8003,0;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;6.7182,1.9909,0;5.8507,2.4883,0;6.5332,2.6734,0;1.7146,-4.8803,0;1.5031,-5.8577,0;2.0975,-5.4747,0;7.3629,-.6089,0;8.2267,-.105,0;8.0467,-.7889,0;.7372,-4.6688,0;.5257,-5.6462,0;1.3004,-1.748,0;
Duplicates	CHEMBL5190613
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190613.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190613.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190613.sdf