CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107764 (8303)

Formula C₂₃H₂₂N₄O₄S

MW 450.51

InChIKey HXNKEUNXCLKSAO-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 2.168

PSA 139.22

MR 123.17

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.13235

PM7_Total_Energy_ev -5225.36538

PM7_Electronic_Energy_ev -42173.31447

PM7_Dipole_Debye 5.19137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 452.06

PM7_COSMO_Volue_cubic_ang 516.96

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 3.3213632615057196

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

SMILES c1cc(cnc1)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)c1cccnc1

InChI 1/C23H22N4O4S/c28-20(16-5-3-15(4-6-16)17-2-1-9-24-12-17)13-25-21(29)7-10-27-19-8-11-32-14-18(19)22(30)26-23(27)31/h1-6,9,12H,7-8,10-11,13-14H2,(H,25,29)(H,26,30,31)/f/h25-26H

InChI_3D 1S/C23H22N4O4S/c28-20(16-5-3-15(4-6-16)17-2-1-9-24-12-17)13-25-21(29)7-10-27-19-8-11-32-14-18(19)22(30)26-23(27)31/h1-6,9,12H,7-8,10-11,13-14H2,(H,25,29)(H,26,30,31)

AuxInfo 1/1/N:1,2,3,4,5,6,22,19,7,23,20,8,21,18,9,11,10,12,13,16,17,14,15,24,27,25,26,30,31,28,29,32/E:(3,4)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;;d12;s12;;s11;;s12;s13;s19;s16;s17;s22;d7s8;s14s15;s13s15s23;s17s21;d14;d15;d16;d17;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;/rC:-2.6091,-9.505,0;-1.745,-9.0017,0;-.8791,-6.5021,0;-.0124,-8.0051,0;-.0083,-5.9999,0;.8584,-7.5029,0;-3.4801,-9.0032,0;-2.614,-7.4999,0;-.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;-3.4869,-7.9981,0;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;-2.6079,-10.005,0;-1.3117,-9.2513,0;-1.3123,-6.2525,0;-.0134,-8.5051,0;-.0095,-5.4999,0;1.2906,-7.7544,0;-3.9121,-9.2549,0;-2.613,-6.9999,0;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 CHEMBL107764

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107764.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107764.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107764.sdf

Formula	C₂₃H₂₂N₄O₄S
MW	450.51
InChIKey	HXNKEUNXCLKSAO-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	2.168
PSA	139.22
MR	123.17
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.13235
PM7_Total_Energy_ev	-5225.36538
PM7_Electronic_Energy_ev	-42173.31447
PM7_Dipole_Debye	5.19137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	452.06
PM7_COSMO_Volue_cubic_ang	516.96
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	3.3213632615057196
OPENEYE_Name	3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-oxo-2-[4-(3-pyridyl)phenyl]ethyl]propanamide
SMILES	c1cc(cnc1)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)c1cccnc1
InChI	1/C23H22N4O4S/c28-20(16-5-3-15(4-6-16)17-2-1-9-24-12-17)13-25-21(29)7-10-27-19-8-11-32-14-18(19)22(30)26-23(27)31/h1-6,9,12H,7-8,10-11,13-14H2,(H,25,29)(H,26,30,31)/f/h25-26H
InChI_3D	1S/C23H22N4O4S/c28-20(16-5-3-15(4-6-16)17-2-1-9-24-12-17)13-25-21(29)7-10-27-19-8-11-32-14-18(19)22(30)26-23(27)31/h1-6,9,12H,7-8,10-11,13-14H2,(H,25,29)(H,26,30,31)
AuxInfo	1/1/N:1,2,3,4,5,6,22,19,7,23,20,8,21,18,9,11,10,12,13,16,17,14,15,24,27,25,26,30,31,28,29,32/E:(3,4)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;;d12;s12;;s11;;s12;s13;s19;s16;s17;s22;d7s8;s14s15;s13s15s23;s17s21;d14;d15;d16;d17;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;/rC:-2.6091,-9.505,0;-1.745,-9.0017,0;-.8791,-6.5021,0;-.0124,-8.0051,0;-.0083,-5.9999,0;.8584,-7.5029,0;-3.4801,-9.0032,0;-2.614,-7.4999,0;-.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;-3.4869,-7.9981,0;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;-2.6079,-10.005,0;-1.3117,-9.2513,0;-1.3123,-6.2525,0;-.0134,-8.5051,0;-.0095,-5.4999,0;1.2906,-7.7544,0;-3.9121,-9.2549,0;-2.613,-6.9999,0;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	CHEMBL107764
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107764.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107764.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107764.sdf