CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108137 (8698)

Formula C₂₂H₂₁N₅O₄S

MW 451.5

InChIKey GVYHAJLWQRJFGP-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 1.563

PSA 152.11

MR 120.965

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.44116

PM7_Total_Energy_ev -5275.05774

PM7_Electronic_Energy_ev -42271.04967

PM7_Dipole_Debye 4.71356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -1.476

PM7_COSMO_Area_square_ang 448.02

PM7_COSMO_Volue_cubic_ang 512.42

PM7_Electron_Affinity_ev 1.476

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 7.3

PM7_Global_Hardness_ev 3.65

PM7_Global_Softness_ev 0.273972602739726

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -0.9125

PM7_Electrophilicity_ev 3.599435068493151

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

SMILES c1cc(ccc1c2cncnc2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4

Canonical_SMILES O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1ccc(cc1)c1cncnc1

InChI 1/C22H21N5O4S/c28-19(15-3-1-14(2-4-15)16-9-23-13-24-10-16)11-25-20(29)5-7-27-18-6-8-32-12-17(18)21(30)26-22(27)31/h1-4,9-10,13H,5-8,11-12H2,(H,25,29)(H,26,30,31)/f/h25-26H

InChI_3D 1S/C22H21N5O4S/c28-19(15-3-1-14(2-4-15)16-9-23-13-24-10-16)11-25-20(29)5-7-27-18-6-8-32-12-17(18)21(30)26-22(27)31/h1-4,9-10,13H,5-8,11-12H2,(H,25,29)(H,26,30,31)

AuxInfo 1/1/N:1,2,3,4,21,18,22,19,5,6,20,17,7,8,10,9,11,12,15,16,13,14,23,24,27,25,26,30,31,28,29,32/E:(1,2)(3,4)(9,10)(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;;d11;s11;;s10;;s11;s12;s18;s15;s16;s21;s5d7;d6s7;s13s14;s12s14s22;s16s20;d13;d14;d15;d16;s17s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;/rC:-.8791,-6.5021,0;-.0124,-8.0051,0;-.0083,-5.9999,0;.8584,-7.5029,0;-1.7449,-9.0067,0;-2.6094,-7.5024,0;-3.4797,-9.0034,0;-.8767,-7.5021,0;-1.743,-8.0016,0;.8649,-6.4978,0;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;3.4761,-.0036,0;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;-2.6133,-9.5126,0;-3.4778,-7.9983,0;0,1.0057,0;.868,-.4978,0;1.7322,-3.9983,0;.8676,2.5138,0;-.8653,-.5013,0;2.5969,-6.4987,0;.0002,-3.9973,0;3.4774,1.0034,0;-1.3123,-6.2525,0;-.0134,-8.5051,0;-.0095,-5.4999,0;1.2906,-7.7544,0;-1.3116,-9.2563,0;-2.6085,-7.0024,0;-3.9139,-9.2514,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;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 CHEMBL108137

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108137.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108137.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108137.sdf

Formula	C₂₂H₂₁N₅O₄S
MW	451.5
InChIKey	GVYHAJLWQRJFGP-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	1.563
PSA	152.11
MR	120.965
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.44116
PM7_Total_Energy_ev	-5275.05774
PM7_Electronic_Energy_ev	-42271.04967
PM7_Dipole_Debye	4.71356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-1.476
PM7_COSMO_Area_square_ang	448.02
PM7_COSMO_Volue_cubic_ang	512.42
PM7_Electron_Affinity_ev	1.476
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	7.3
PM7_Global_Hardness_ev	3.65
PM7_Global_Softness_ev	0.273972602739726
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-0.9125
PM7_Electrophilicity_ev	3.599435068493151
OPENEYE_Name	3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-oxo-2-(4-pyrimidin-5-ylphenyl)ethyl]propanamide
SMILES	c1cc(ccc1c2cncnc2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4
Canonical_SMILES	O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1ccc(cc1)c1cncnc1
InChI	1/C22H21N5O4S/c28-19(15-3-1-14(2-4-15)16-9-23-13-24-10-16)11-25-20(29)5-7-27-18-6-8-32-12-17(18)21(30)26-22(27)31/h1-4,9-10,13H,5-8,11-12H2,(H,25,29)(H,26,30,31)/f/h25-26H
InChI_3D	1S/C22H21N5O4S/c28-19(15-3-1-14(2-4-15)16-9-23-13-24-10-16)11-25-20(29)5-7-27-18-6-8-32-12-17(18)21(30)26-22(27)31/h1-4,9-10,13H,5-8,11-12H2,(H,25,29)(H,26,30,31)
AuxInfo	1/1/N:1,2,3,4,21,18,22,19,5,6,20,17,7,8,10,9,11,12,15,16,13,14,23,24,27,25,26,30,31,28,29,32/E:(1,2)(3,4)(9,10)(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;;d11;s11;;s10;;s11;s12;s18;s15;s16;s21;s5d7;d6s7;s13s14;s12s14s22;s16s20;d13;d14;d15;d16;s17s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;/rC:-.8791,-6.5021,0;-.0124,-8.0051,0;-.0083,-5.9999,0;.8584,-7.5029,0;-1.7449,-9.0067,0;-2.6094,-7.5024,0;-3.4797,-9.0034,0;-.8767,-7.5021,0;-1.743,-8.0016,0;.8649,-6.4978,0;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;3.4761,-.0036,0;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;-2.6133,-9.5126,0;-3.4778,-7.9983,0;0,1.0057,0;.868,-.4978,0;1.7322,-3.9983,0;.8676,2.5138,0;-.8653,-.5013,0;2.5969,-6.4987,0;.0002,-3.9973,0;3.4774,1.0034,0;-1.3123,-6.2525,0;-.0134,-8.5051,0;-.0095,-5.4999,0;1.2906,-7.7544,0;-1.3116,-9.2563,0;-2.6085,-7.0024,0;-3.9139,-9.2514,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;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	CHEMBL108137
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108137.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108137.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108137.sdf