CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188346 (2530323)

Formula C₁₉H₂₁N₅O₂S

MW 383.47

InChIKey HQLPQXMASARAFV-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

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 1.89

logP 3.1956

PSA 108.48

MR 110.183

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.02866

PM7_Total_Energy_ev -4315.19447

PM7_Electronic_Energy_ev -33305.20397

PM7_Dipole_Debye 6.84016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -1.058

PM7_COSMO_Area_square_ang 400.73

PM7_COSMO_Volue_cubic_ang 440.11

PM7_Electron_Affinity_ev 1.058

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 3.1209786124152323

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

SMILES c1cc(ncc1c2cc3c(ncnc3s2)NC4CCN(C4)C(=O)CC)OC

Canonical_SMILES CCC(=O)N1CC[C@@H](C1)Nc1ncnc2c1cc(s2)c1ccc(nc1)OC

InChI 1/C19H21N5O2S/c1-3-17(25)24-7-6-13(10-24)23-18-14-8-15(27-19(14)22-11-21-18)12-4-5-16(26-2)20-9-12/h4-5,8-9,11,13H,3,6-7,10H2,1-2H3,(H,21,22,23)/f/h23H

InChI_3D 1S/C19H21N5O2S/c1-3-17(25)24-7-6-13(10-24)23-18-14-8-15(27-19(14)22-11-21-18)12-4-5-16(26-2)20-9-12/h4-5,8-9,11,13H,3,6-7,10H2,1-2H3,(H,21,22,23)/t13-/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,13,14,3,4,15,5,7,16,6,8,10,12,9,11,20,21,22,24,23,25,26,27/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d4;d3s7;d6;s2;s6;;;s13;;s13s15;;;s12s17;s4d10;d5s9;s5d11;s12s14s15;s9s16;d12;s10s18;s8s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;/rC:4.787,1.3677,0;5.787,1.3721,0;2.6938,-.3125,0;4.7897,-.3674,0;0,1.0058,0;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;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;6.0358,1.8059,0;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 CHEMBL5188346

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188346.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188346.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188346.sdf

Formula	C₁₉H₂₁N₅O₂S
MW	383.47
InChIKey	HQLPQXMASARAFV-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
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	1.89
logP	3.1956
PSA	108.48
MR	110.183
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.02866
PM7_Total_Energy_ev	-4315.19447
PM7_Electronic_Energy_ev	-33305.20397
PM7_Dipole_Debye	6.84016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-1.058
PM7_COSMO_Area_square_ang	400.73
PM7_COSMO_Volue_cubic_ang	440.11
PM7_Electron_Affinity_ev	1.058
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	3.1209786124152323
OPENEYE_Name	1-[(3~{S})-3-[[6-(6-methoxy-3-pyridyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILES	c1cc(ncc1c2cc3c(ncnc3s2)NC4CCN(C4)C(=O)CC)OC
Canonical_SMILES	CCC(=O)N1CC[C@@H](C1)Nc1ncnc2c1cc(s2)c1ccc(nc1)OC
InChI	1/C19H21N5O2S/c1-3-17(25)24-7-6-13(10-24)23-18-14-8-15(27-19(14)22-11-21-18)12-4-5-16(26-2)20-9-12/h4-5,8-9,11,13H,3,6-7,10H2,1-2H3,(H,21,22,23)/f/h23H
InChI_3D	1S/C19H21N5O2S/c1-3-17(25)24-7-6-13(10-24)23-18-14-8-15(27-19(14)22-11-21-18)12-4-5-16(26-2)20-9-12/h4-5,8-9,11,13H,3,6-7,10H2,1-2H3,(H,21,22,23)/t13-/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,13,14,3,4,15,5,7,16,6,8,10,12,9,11,20,21,22,24,23,25,26,27/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d4;d3s7;d6;s2;s6;;;s13;;s13s15;;;s12s17;s4d10;d5s9;s5d11;s12s14s15;s9s16;d12;s10s18;s8s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;/rC:4.787,1.3677,0;5.787,1.3721,0;2.6938,-.3125,0;4.7897,-.3674,0;0,1.0058,0;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;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;6.0358,1.8059,0;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	CHEMBL5188346
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188346.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188346.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188346.sdf