CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108623 (9240)

Formula C₂₂H₂₅F₃N₆O₄S

MW 526.54

InChIKey CALSGYWWVDVJQK-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.96

logP 0.9886

PSA 145.7

MR 133.808

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.32217

PM7_Total_Energy_ev -6913.52356

PM7_Electronic_Energy_ev -54701.91309

PM7_Dipole_Debye 5.64655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 496.79

PM7_COSMO_Volue_cubic_ang 572.92

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -4.964

PM7_Electronigativity_ev 4.964

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 3.222769552707298

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

SMILES c1cnc(cc1C(F)(F)F)N2CCN(CC2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4

Canonical_SMILES O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)N1CCN(CC1)c1nccc(c1)C(F)(F)F

InChI 1/C22H25F3N6O4S/c23-22(24,25)14-1-4-26-17(11-14)29-6-8-30(9-7-29)19(33)12-27-18(32)2-5-31-16-3-10-36-13-15(16)20(34)28-21(31)35/h1,4,11H,2-3,5-10,12-13H2,(H,27,32)(H,28,34,35)/f/h27-28H

InChI_3D 1S/C22H25F3N6O4S/c23-22(24,25)14-1-4-26-17(11-14)29-6-8-30(9-7-29)19(33)12-27-18(32)2-5-31-16-3-10-36-13-15(16)20(34)28-21(31)35/h1,4,11H,2-3,5-10,12-13H2,(H,27,32)(H,28,34,35)

AuxInfo 1/1/N:1,20,13,3,21,14,15,16,17,18,2,19,12,4,6,7,5,11,10,8,9,22,33,34,35,23,28,24,25,27,26,32,31,29,30,36/E:(6,7)(8,9)(23,24,25)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;d6;s6;;;;s6;s7;;;s14;s15;s13;s10;s11;s20;s4;s3d5;s8s9;s5s14s15;s7s9s21;s10s16s17;s11s19;d8;d9;d10;d11;s22;s22;s22;s12s18;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s28;/rC:6.9435,-9.0009,0;6.0724,-7.5004,0;6.0742,-9.5056,0;6.9382,-8.0009,0;5.2031,-8.0052,0;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;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;7.803,-7.4988,0;5.1996,-9.0103,0;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;7.3009,-6.634,0;8.3051,-8.3636,0;8.6678,-6.9967,0;3.4774,1.0034,0;7.3775,-9.2492,0;6.0719,-7.0004,0;6.0769,-10.0056,0;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;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 CHEMBL108623

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108623.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108623.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108623.sdf

Formula	C₂₂H₂₅F₃N₆O₄S
MW	526.54
InChIKey	CALSGYWWVDVJQK-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.96
logP	0.9886
PSA	145.7
MR	133.808
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.32217
PM7_Total_Energy_ev	-6913.52356
PM7_Electronic_Energy_ev	-54701.91309
PM7_Dipole_Debye	5.64655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	496.79
PM7_COSMO_Volue_cubic_ang	572.92
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-4.964
PM7_Electronigativity_ev	4.964
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	3.222769552707298
OPENEYE_Name	3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]ethyl]propanamide
SMILES	c1cnc(cc1C(F)(F)F)N2CCN(CC2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4
Canonical_SMILES	O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)N1CCN(CC1)c1nccc(c1)C(F)(F)F
InChI	1/C22H25F3N6O4S/c23-22(24,25)14-1-4-26-17(11-14)29-6-8-30(9-7-29)19(33)12-27-18(32)2-5-31-16-3-10-36-13-15(16)20(34)28-21(31)35/h1,4,11H,2-3,5-10,12-13H2,(H,27,32)(H,28,34,35)/f/h27-28H
InChI_3D	1S/C22H25F3N6O4S/c23-22(24,25)14-1-4-26-17(11-14)29-6-8-30(9-7-29)19(33)12-27-18(32)2-5-31-16-3-10-36-13-15(16)20(34)28-21(31)35/h1,4,11H,2-3,5-10,12-13H2,(H,27,32)(H,28,34,35)
AuxInfo	1/1/N:1,20,13,3,21,14,15,16,17,18,2,19,12,4,6,7,5,11,10,8,9,22,33,34,35,23,28,24,25,27,26,32,31,29,30,36/E:(6,7)(8,9)(23,24,25)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;d6;s6;;;;s6;s7;;;s14;s15;s13;s10;s11;s20;s4;s3d5;s8s9;s5s14s15;s7s9s21;s10s16s17;s11s19;d8;d9;d10;d11;s22;s22;s22;s12s18;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s28;/rC:6.9435,-9.0009,0;6.0724,-7.5004,0;6.0742,-9.5056,0;6.9382,-8.0009,0;5.2031,-8.0052,0;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;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;7.803,-7.4988,0;5.1996,-9.0103,0;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;7.3009,-6.634,0;8.3051,-8.3636,0;8.6678,-6.9967,0;3.4774,1.0034,0;7.3775,-9.2492,0;6.0719,-7.0004,0;6.0769,-10.0056,0;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;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	CHEMBL108623
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108623.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108623.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108623.sdf