CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185603 (2527398)

Formula C₂₂H₂₇N₅O₃S

MW 441.55

InChIKey CHDZLQMUBHSKHA-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.8403

PSA 117.71

MR 126.029

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.23226

PM7_Total_Energy_ev -5059.69453

PM7_Electronic_Energy_ev -42618.82867

PM7_Dipole_Debye 5.51244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -1.034

PM7_COSMO_Area_square_ang 456

PM7_COSMO_Volue_cubic_ang 513.38

PM7_Electron_Affinity_ev 1.034

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -4.828

PM7_Electronigativity_ev 4.828

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 3.071900896151819

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

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

Canonical_SMILES COc1cc(cnc1OC)c1sc2c(c1)c(ncn2)N[C@H]1CCN(C1)C(=O)C(C)(C)C

InChI 1/C22H27N5O3S/c1-22(2,3)21(28)27-7-6-14(11-27)26-18-15-9-17(31-20(15)25-12-24-18)13-8-16(29-4)19(30-5)23-10-13/h8-10,12,14H,6-7,11H2,1-5H3,(H,24,25,26)/f/h26H

InChI_3D 1S/C22H27N5O3S/c1-22(2,3)21(28)27-7-6-14(11-27)26-18-15-9-17(31-20(15)25-12-24-18)13-8-16(29-4)19(30-5)23-10-13/h8-10,12,14H,6-7,11H2,1-5H3,(H,24,25,26)/t14-/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,13,14,2,1,3,15,4,6,16,5,7,8,9,10,11,12,22,23,24,25,27,26,28,29,30,31/E:(1,2,3)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;s2;d1s6;d5;d7;s5;;;s13;;s13s15;;;;;;s12s17s18s19;d3s10;d4s9;s4d11;s12s14s15;s9s16;d12;s7s20;s10s21;s8s11;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;/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;-3.213,-3.6225,0;-.4053,-1.8319,0;-1.3996,-1.9377,0;-.7428,-3.4183,0;.0008,-2.7473,0;-3.4303,-2.225,0;-4.6105,-3.8397,0;-4.8277,-2.4423,0;5.7819,3.1042,0;7.7948,-.357,0;-4.0204,-3.0324,0;5.7948,-.3718,0;;.868,1.5138,0;-1.6123,-2.9152,0;.8671,-2.2478,0;-3.3204,-4.6167,0;6.2845,2.2396,0;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;.0703,-1.6776,0;-.5095,-1.3429,0;-1.3993,-1.4377,0;-1.8968,-1.8841,0;-1.0368,-3.8228,0;-.3711,-3.7528,0;.2948,-3.1518,0;-3.834,-1.93,0;-3.0266,-2.5201,0;-3.1352,-1.8214,0;-5.0141,-3.5447,0;-4.2068,-4.1347,0;-4.9055,-4.2434,0;-4.5327,-2.0386,0;-5.1228,-2.8459,0;-5.2314,-2.1472,0;5.3496,2.8529,0;6.2142,3.3554,0;5.5306,3.5364,0;7.3629,-.6089,0;8.2267,-.105,0;8.0467,-.7889,0;1.3,-2.498,0;

Duplicates CHEMBL5185603

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185603.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185603.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185603.sdf

Formula	C₂₂H₂₇N₅O₃S
MW	441.55
InChIKey	CHDZLQMUBHSKHA-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.8403
PSA	117.71
MR	126.029
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.23226
PM7_Total_Energy_ev	-5059.69453
PM7_Electronic_Energy_ev	-42618.82867
PM7_Dipole_Debye	5.51244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-1.034
PM7_COSMO_Area_square_ang	456
PM7_COSMO_Volue_cubic_ang	513.38
PM7_Electron_Affinity_ev	1.034
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-4.828
PM7_Electronigativity_ev	4.828
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	3.071900896151819
OPENEYE_Name	1-[(3~{S})-3-[[6-(5,6-dimethoxy-3-pyridyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-2,2-dimethyl-propan-1-one
SMILES	c1c2c(ncnc2sc1c3cc(c(nc3)OC)OC)NC4CCN(C4)C(=O)C(C)(C)C
Canonical_SMILES	COc1cc(cnc1OC)c1sc2c(c1)c(ncn2)N[C@H]1CCN(C1)C(=O)C(C)(C)C
InChI	1/C22H27N5O3S/c1-22(2,3)21(28)27-7-6-14(11-27)26-18-15-9-17(31-20(15)25-12-24-18)13-8-16(29-4)19(30-5)23-10-13/h8-10,12,14H,6-7,11H2,1-5H3,(H,24,25,26)/f/h26H
InChI_3D	1S/C22H27N5O3S/c1-22(2,3)21(28)27-7-6-14(11-27)26-18-15-9-17(31-20(15)25-12-24-18)13-8-16(29-4)19(30-5)23-10-13/h8-10,12,14H,6-7,11H2,1-5H3,(H,24,25,26)/t14-/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,13,14,2,1,3,15,4,6,16,5,7,8,9,10,11,12,22,23,24,25,27,26,28,29,30,31/E:(1,2,3)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;s2;d1s6;d5;d7;s5;;;s13;;s13s15;;;;;;s12s17s18s19;d3s10;d4s9;s4d11;s12s14s15;s9s16;d12;s7s20;s10s21;s8s11;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;/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;-3.213,-3.6225,0;-.4053,-1.8319,0;-1.3996,-1.9377,0;-.7428,-3.4183,0;.0008,-2.7473,0;-3.4303,-2.225,0;-4.6105,-3.8397,0;-4.8277,-2.4423,0;5.7819,3.1042,0;7.7948,-.357,0;-4.0204,-3.0324,0;5.7948,-.3718,0;;.868,1.5138,0;-1.6123,-2.9152,0;.8671,-2.2478,0;-3.3204,-4.6167,0;6.2845,2.2396,0;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;.0703,-1.6776,0;-.5095,-1.3429,0;-1.3993,-1.4377,0;-1.8968,-1.8841,0;-1.0368,-3.8228,0;-.3711,-3.7528,0;.2948,-3.1518,0;-3.834,-1.93,0;-3.0266,-2.5201,0;-3.1352,-1.8214,0;-5.0141,-3.5447,0;-4.2068,-4.1347,0;-4.9055,-4.2434,0;-4.5327,-2.0386,0;-5.1228,-2.8459,0;-5.2314,-2.1472,0;5.3496,2.8529,0;6.2142,3.3554,0;5.5306,3.5364,0;7.3629,-.6089,0;8.2267,-.105,0;8.0467,-.7889,0;1.3,-2.498,0;
Duplicates	CHEMBL5185603
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185603.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185603.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185603.sdf