CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108339 (8899)

Formula C₂₃H₂₉N₅O₅S

MW 487.57

InChIKey WNOZERPNFJNXMQ-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.2

logP 0.5834

PSA 142.04

MR 137.503

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.18024

PM7_Total_Energy_ev -5801.38816

PM7_Electronic_Energy_ev -49442.41481

PM7_Dipole_Debye 5.94313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.884

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 490.66

PM7_COSMO_Volue_cubic_ang 561.53

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 7.884

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -4.1565

PM7_Electronigativity_ev 4.1565

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 2.317436921529175

OPENEYE_Name 3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]propanamide

SMILES c1cc(ccc1N2CCN(CC2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4)OC

Canonical_SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)CNC(=O)CCn1c(=O)[nH]c(=O)c2c1CCSC2

InChI 1/C23H29N5O5S/c1-33-17-4-2-16(3-5-17)26-9-11-27(12-10-26)21(30)14-24-20(29)6-8-28-19-7-13-34-15-18(19)22(31)25-23(28)32/h2-5H,6-15H2,1H3,(H,24,29)(H,25,31,32)/f/h24-25H

InChI_3D 1S/C23H29N5O5S/c1-33-17-4-2-16(3-5-17)26-9-11-27(12-10-26)21(30)14-24-20(29)6-8-28-19-7-13-34-15-18(19)22(31)25-23(28)32/h2-5H,6-15H2,1H3,(H,24,29)(H,25,31,32)

AuxInfo 1/1/N:20,1,2,3,4,22,14,23,15,16,17,18,19,21,13,5,6,7,8,12,11,9,10,28,24,25,27,26,32,31,29,30,33,34/E:(2,3)(4,5)(9,10)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s7;s8;;;s15;s16;s14;;s11;s12;s22;s9s10;s5s15s16;s8s10s23;s11s17s18;s12s21;d9;d10;d11;d12;s6s20;s13s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;/rC:6.0679,-7.5031,0;5.1996,-9.0052,0;6.9382,-8.0061,0;6.0699,-9.5082,0;5.2031,-8.0052,0;6.9436,-9.0113,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;1.7312,-5.9983,0;.8664,-3.4978,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4724,-8.0066,0;4.3406,-6.5047,0;2.6022,-7.5036,0;3.4704,-6.0017,0;3.4761,-.0036,0;8.6756,-9.0122,0;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;0,1.0057,0;4.3373,-7.5047,0;.868,-.4978,0;2.5969,-6.4987,0;1.7322,-3.9983,0;.8676,2.5138,0;-.8653,-.5013,0;.8649,-6.4978,0;.0002,-3.9973,0;7.8094,-9.5117,0;3.4774,1.0034,0;6.0674,-7.0031,0;4.7661,-9.2543,0;7.3706,-7.7551,0;6.0682,-10.0082,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.7943,-8.3892,0;3.1512,-8.3898,0;4.5123,-6.0351,0;4.8328,-6.5927,0;2.4319,-7.9737,0;2.1095,-7.4185,0;3.1507,-5.6173,0;3.7927,-5.6195,0;3.9687,.0821,0;3.6456,-.474,0;8.4259,-8.579,0;8.9254,-9.4453,0;9.1088,-8.7624,0;1.2317,-4.998,0;2.2317,-4.9985,0;.367,-2.4975,0;1.367,-2.4981,0;.3675,-1.4975,0;1.3675,-1.4981,0;-.4338,1.2544,0;2.1653,-3.7485,0;

Duplicates CHEMBL108339

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108339.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108339.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108339.sdf

Formula	C₂₃H₂₉N₅O₅S
MW	487.57
InChIKey	WNOZERPNFJNXMQ-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.2
logP	0.5834
PSA	142.04
MR	137.503
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.18024
PM7_Total_Energy_ev	-5801.38816
PM7_Electronic_Energy_ev	-49442.41481
PM7_Dipole_Debye	5.94313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.884
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	490.66
PM7_COSMO_Volue_cubic_ang	561.53
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	7.884
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-4.1565
PM7_Electronigativity_ev	4.1565
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	2.317436921529175
OPENEYE_Name	3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]propanamide
SMILES	c1cc(ccc1N2CCN(CC2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4)OC
Canonical_SMILES	COc1ccc(cc1)N1CCN(CC1)C(=O)CNC(=O)CCn1c(=O)[nH]c(=O)c2c1CCSC2
InChI	1/C23H29N5O5S/c1-33-17-4-2-16(3-5-17)26-9-11-27(12-10-26)21(30)14-24-20(29)6-8-28-19-7-13-34-15-18(19)22(31)25-23(28)32/h2-5H,6-15H2,1H3,(H,24,29)(H,25,31,32)/f/h24-25H
InChI_3D	1S/C23H29N5O5S/c1-33-17-4-2-16(3-5-17)26-9-11-27(12-10-26)21(30)14-24-20(29)6-8-28-19-7-13-34-15-18(19)22(31)25-23(28)32/h2-5H,6-15H2,1H3,(H,24,29)(H,25,31,32)
AuxInfo	1/1/N:20,1,2,3,4,22,14,23,15,16,17,18,19,21,13,5,6,7,8,12,11,9,10,28,24,25,27,26,32,31,29,30,33,34/E:(2,3)(4,5)(9,10)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s7;s8;;;s15;s16;s14;;s11;s12;s22;s9s10;s5s15s16;s8s10s23;s11s17s18;s12s21;d9;d10;d11;d12;s6s20;s13s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;/rC:6.0679,-7.5031,0;5.1996,-9.0052,0;6.9382,-8.0061,0;6.0699,-9.5082,0;5.2031,-8.0052,0;6.9436,-9.0113,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;1.7312,-5.9983,0;.8664,-3.4978,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4724,-8.0066,0;4.3406,-6.5047,0;2.6022,-7.5036,0;3.4704,-6.0017,0;3.4761,-.0036,0;8.6756,-9.0122,0;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;0,1.0057,0;4.3373,-7.5047,0;.868,-.4978,0;2.5969,-6.4987,0;1.7322,-3.9983,0;.8676,2.5138,0;-.8653,-.5013,0;.8649,-6.4978,0;.0002,-3.9973,0;7.8094,-9.5117,0;3.4774,1.0034,0;6.0674,-7.0031,0;4.7661,-9.2543,0;7.3706,-7.7551,0;6.0682,-10.0082,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.7943,-8.3892,0;3.1512,-8.3898,0;4.5123,-6.0351,0;4.8328,-6.5927,0;2.4319,-7.9737,0;2.1095,-7.4185,0;3.1507,-5.6173,0;3.7927,-5.6195,0;3.9687,.0821,0;3.6456,-.474,0;8.4259,-8.579,0;8.9254,-9.4453,0;9.1088,-8.7624,0;1.2317,-4.998,0;2.2317,-4.9985,0;.367,-2.4975,0;1.367,-2.4981,0;.3675,-1.4975,0;1.3675,-1.4981,0;-.4338,1.2544,0;2.1653,-3.7485,0;
Duplicates	CHEMBL108339
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108339.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108339.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108339.sdf