CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108840 (9464)

Formula C₂₂H₂₁N₅O₄S

MW 451.5

InChIKey TVVFADUSZWDUMT-HPRFPMAVNA-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 -0.17

logP 1.563

PSA 152.11

MR 120.965

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.20212

PM7_Total_Energy_ev -5274.3125

PM7_Electronic_Energy_ev -42264.15002

PM7_Dipole_Debye 6.74025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -1.488

PM7_COSMO_Area_square_ang 448.36

PM7_COSMO_Volue_cubic_ang 510.97

PM7_Electron_Affinity_ev 1.488

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -5.123

PM7_Electronigativity_ev 5.123

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 3.610059009628611

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

SMILES c1cc(nnc1)c2ccc(cc2)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)c1cccnn1

InChI 1/C22H21N5O4S/c28-19(15-5-3-14(4-6-15)17-2-1-9-24-26-17)12-23-20(29)7-10-27-18-8-11-32-13-16(18)21(30)25-22(27)31/h1-6,9H,7-8,10-13H2,(H,23,29)(H,25,30,31)/f/h23,25H

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

AuxInfo 1/1/N:1,6,2,3,4,5,21,18,7,22,19,20,17,8,9,11,10,12,15,16,13,14,27,23,25,24,26,30,31,28,29,32/E:(3,4)(5,6)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;s6s8;;d11;s11;;s9;;s11;s12;s18;s15;s16;s21;d7;d10s23;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:-2.6091,-9.5048,0;-.8791,-6.5021,0;-.0124,-8.0051,0;-.0083,-5.9999,0;.8584,-7.5029,0;-1.7449,-9.0016,0;-3.48,-9.003,0;-.8767,-7.5021,0;.8649,-6.4978,0;-1.743,-8.0016,0;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;-3.4866,-7.998,0;-2.6139,-7.4998,0;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;-2.608,-10.0048,0;-1.3123,-6.2525,0;-.0134,-8.5051,0;-.0095,-5.4999,0;1.2906,-7.7544,0;-1.3117,-9.2513,0;-3.912,-9.2546,0;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 CHEMBL108840

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108840.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108840.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108840.sdf

Formula	C₂₂H₂₁N₅O₄S
MW	451.5
InChIKey	TVVFADUSZWDUMT-HPRFPMAVNA-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	-0.17
logP	1.563
PSA	152.11
MR	120.965
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.20212
PM7_Total_Energy_ev	-5274.3125
PM7_Electronic_Energy_ev	-42264.15002
PM7_Dipole_Debye	6.74025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-1.488
PM7_COSMO_Area_square_ang	448.36
PM7_COSMO_Volue_cubic_ang	510.97
PM7_Electron_Affinity_ev	1.488
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-5.123
PM7_Electronigativity_ev	5.123
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	3.610059009628611
OPENEYE_Name	3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-oxo-2-(4-pyridazin-3-ylphenyl)ethyl]propanamide
SMILES	c1cc(nnc1)c2ccc(cc2)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)c1cccnn1
InChI	1/C22H21N5O4S/c28-19(15-5-3-14(4-6-15)17-2-1-9-24-26-17)12-23-20(29)7-10-27-18-8-11-32-13-16(18)21(30)25-22(27)31/h1-6,9H,7-8,10-13H2,(H,23,29)(H,25,30,31)/f/h23,25H
InChI_3D	1S/C22H21N5O4S/c28-19(15-5-3-14(4-6-15)17-2-1-9-24-26-17)12-23-20(29)7-10-27-18-8-11-32-13-16(18)21(30)25-22(27)31/h1-6,9H,7-8,10-13H2,(H,23,29)(H,25,30,31)
AuxInfo	1/1/N:1,6,2,3,4,5,21,18,7,22,19,20,17,8,9,11,10,12,15,16,13,14,27,23,25,24,26,30,31,28,29,32/E:(3,4)(5,6)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;s6s8;;d11;s11;;s9;;s11;s12;s18;s15;s16;s21;d7;d10s23;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:-2.6091,-9.5048,0;-.8791,-6.5021,0;-.0124,-8.0051,0;-.0083,-5.9999,0;.8584,-7.5029,0;-1.7449,-9.0016,0;-3.48,-9.003,0;-.8767,-7.5021,0;.8649,-6.4978,0;-1.743,-8.0016,0;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;-3.4866,-7.998,0;-2.6139,-7.4998,0;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;-2.608,-10.0048,0;-1.3123,-6.2525,0;-.0134,-8.5051,0;-.0095,-5.4999,0;1.2906,-7.7544,0;-1.3117,-9.2513,0;-3.912,-9.2546,0;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	CHEMBL108840
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108840.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108840.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108840.sdf