CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192588 (2534990)

Formula C₂₂H₂₅N₅O₃S

MW 439.53

InChIKey XIPMIAQFOCCQEU-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

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 2.51

logP 3.5943

PSA 117.71

MR 124.175

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.27754

PM7_Total_Energy_ev -5031.68104

PM7_Electronic_Energy_ev -41549.67446

PM7_Dipole_Debye 5.30372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 452.52

PM7_COSMO_Volue_cubic_ang 503.12

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 3.0933412745485698

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

SMILES c1c2c(ncnc2sc1c3cc(c(nc3)OC)OC)NC4CCN(C4)C(=O)C5CCC5

Canonical_SMILES COc1cc(cnc1OC)c1sc2c(c1)c(ncn2)N[C@H]1CCN(C1)C(=O)C1CCC1

InChI 1/C22H25N5O3S/c1-29-17-8-14(10-23-20(17)30-2)18-9-16-19(24-12-25-21(16)31-18)26-15-6-7-27(11-15)22(28)13-4-3-5-13/h8-10,12-13,15H,3-7,11H2,1-2H3,(H,24,25,26)/f/h26H

InChI_3D 1S/C22H25N5O3S/c1-29-17-8-14(10-23-20(17)30-2)18-9-16-19(24-12-25-21(16)31-18)26-15-6-7-27(11-15)22(28)13-4-3-5-13/h8-10,12-13,15H,3-7,11H2,1-2H3,(H,24,25,26)/t15-/m0/s1

AuxInfo 1/1/N:21,22,13,14,15,16,17,2,1,3,18,4,19,6,20,5,7,8,9,10,11,12,23,24,25,27,26,28,29,30,31/E:(4,5)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;s2;d1s6;d5;d7;s5;;;s13;s13;;s16;;s12s14s15;s16s18;;;d3s10;d4s9;s4d11;s12s17s18;s9s20;d12;s7s21;s10s22;s8s11;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;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;-3.1763,-2.944,0;-4.3853,-4.8251,0;-4.2779,-3.8309,0;-3.3911,-4.9325,0;-1.0547,-1.4566,0;-2.049,-1.5624,0;-1.3921,-3.043,0;-3.2837,-3.9382,0;-.6485,-2.372,0;5.7819,3.1042,0;7.7948,-.357,0;5.7948,-.3718,0;;.868,1.5138,0;-2.2616,-2.5399,0;.8675,-1.4978,0;-3.9837,-2.3539,0;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;-4.439,-5.3222,0;-4.8824,-4.7714,0;-4.775,-3.7772,0;-4.2242,-3.3338,0;-2.894,-4.9861,0;-3.4448,-5.4296,0;-.5791,-1.3023,0;-1.1588,-.9675,0;-2.0486,-1.0624,0;-2.5461,-1.5087,0;-1.6861,-3.4474,0;-1.0204,-3.3774,0;-2.7866,-3.9919,0;-.3545,-2.7764,0;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;1.3004,-1.748,0;

Duplicates CHEMBL5192588

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192588.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192588.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192588.sdf

Formula	C₂₂H₂₅N₅O₃S
MW	439.53
InChIKey	XIPMIAQFOCCQEU-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
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	2.51
logP	3.5943
PSA	117.71
MR	124.175
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.27754
PM7_Total_Energy_ev	-5031.68104
PM7_Electronic_Energy_ev	-41549.67446
PM7_Dipole_Debye	5.30372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	452.52
PM7_COSMO_Volue_cubic_ang	503.12
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	3.0933412745485698
OPENEYE_Name	cyclobutyl-[(3~{S})-3-[[6-(5,6-dimethoxy-3-pyridyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
SMILES	c1c2c(ncnc2sc1c3cc(c(nc3)OC)OC)NC4CCN(C4)C(=O)C5CCC5
Canonical_SMILES	COc1cc(cnc1OC)c1sc2c(c1)c(ncn2)N[C@H]1CCN(C1)C(=O)C1CCC1
InChI	1/C22H25N5O3S/c1-29-17-8-14(10-23-20(17)30-2)18-9-16-19(24-12-25-21(16)31-18)26-15-6-7-27(11-15)22(28)13-4-3-5-13/h8-10,12-13,15H,3-7,11H2,1-2H3,(H,24,25,26)/f/h26H
InChI_3D	1S/C22H25N5O3S/c1-29-17-8-14(10-23-20(17)30-2)18-9-16-19(24-12-25-21(16)31-18)26-15-6-7-27(11-15)22(28)13-4-3-5-13/h8-10,12-13,15H,3-7,11H2,1-2H3,(H,24,25,26)/t15-/m0/s1
AuxInfo	1/1/N:21,22,13,14,15,16,17,2,1,3,18,4,19,6,20,5,7,8,9,10,11,12,23,24,25,27,26,28,29,30,31/E:(4,5)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;s2;d1s6;d5;d7;s5;;;s13;s13;;s16;;s12s14s15;s16s18;;;d3s10;d4s9;s4d11;s12s17s18;s9s20;d12;s7s21;s10s22;s8s11;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;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;-3.1763,-2.944,0;-4.3853,-4.8251,0;-4.2779,-3.8309,0;-3.3911,-4.9325,0;-1.0547,-1.4566,0;-2.049,-1.5624,0;-1.3921,-3.043,0;-3.2837,-3.9382,0;-.6485,-2.372,0;5.7819,3.1042,0;7.7948,-.357,0;5.7948,-.3718,0;;.868,1.5138,0;-2.2616,-2.5399,0;.8675,-1.4978,0;-3.9837,-2.3539,0;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;-4.439,-5.3222,0;-4.8824,-4.7714,0;-4.775,-3.7772,0;-4.2242,-3.3338,0;-2.894,-4.9861,0;-3.4448,-5.4296,0;-.5791,-1.3023,0;-1.1588,-.9675,0;-2.0486,-1.0624,0;-2.5461,-1.5087,0;-1.6861,-3.4474,0;-1.0204,-3.3774,0;-2.7866,-3.9919,0;-.3545,-2.7764,0;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;1.3004,-1.748,0;
Duplicates	CHEMBL5192588
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192588.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192588.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192588.sdf