CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110115 (10907)

Formula C₁₉H₁₉F₂N₃O₅S

MW 439.44

InChIKey WQXUAUXOFSEANF-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.7074

PSA 135.56

MR 106.533

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.01965

PM7_Total_Energy_ev -5734.36937

PM7_Electronic_Energy_ev -41694.31073

PM7_Dipole_Debye 4.1692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 420.62

PM7_COSMO_Volue_cubic_ang 477.03

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 3.209564212999217

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

SMILES c1cc(ccc1C(=O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CSCC3)OC(F)F

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

InChI 1/C19H19F2N3O5S/c20-18(21)29-12-3-1-11(2-4-12)15(25)9-22-16(26)5-7-24-14-6-8-30-10-13(14)17(27)23-19(24)28/h1-4,18H,5-10H2,(H,22,26)(H,23,27,28)/f/h22-23H

InChI_3D 1S/C19H19F2N3O5S/c20-18(21)29-12-3-1-11(2-4-12)15(25)9-22-16(26)5-7-24-14-6-8-30-10-13(14)17(27)23-19(24)28/h1-4,18H,5-10H2,(H,22,26)(H,23,27,28)

AuxInfo 1/1/N:1,2,3,4,17,14,18,15,16,13,5,6,7,8,11,12,9,19,10,28,29,22,20,21,25,26,23,24,27,30/E:(1,2)(3,4)(20,21)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOOOOFFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;s7;s8;s14;s11;s12;s17;;s9s10;s8s10s18;s12s16;d9;d10;d11;d12;s6s19;s19;s19;s13s15;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;/rC:.8673,-7.4978,0;.0005,-5.9948,0;-.0035,-8,0;-.8702,-6.497,0;.8649,-6.4978,0;-.8767,-7.5021,0;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;-1.7435,-9.0016,0;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;-1.743,-8.0016,0;-2.7435,-9.0011,0;-1.744,-10.0016,0;3.4774,1.0034,0;1.3005,-7.7474,0;.0015,-5.4948,0;-.0023,-8.5,0;-1.3024,-6.2455,0;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;-1.2435,-9.0019,0;-.4338,1.2544,0;2.1653,-3.7485,0;

Duplicates CHEMBL110115

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110115.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110115.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110115.sdf

Formula	C₁₉H₁₉F₂N₃O₅S
MW	439.44
InChIKey	WQXUAUXOFSEANF-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.7074
PSA	135.56
MR	106.533
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.01965
PM7_Total_Energy_ev	-5734.36937
PM7_Electronic_Energy_ev	-41694.31073
PM7_Dipole_Debye	4.1692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	420.62
PM7_COSMO_Volue_cubic_ang	477.03
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	3.209564212999217
OPENEYE_Name	~{N}-[2-[4-(difluoromethoxy)phenyl]-2-oxo-ethyl]-3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)propanamide
SMILES	c1cc(ccc1C(=O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CSCC3)OC(F)F
Canonical_SMILES	O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1ccc(cc1)OC(F)F
InChI	1/C19H19F2N3O5S/c20-18(21)29-12-3-1-11(2-4-12)15(25)9-22-16(26)5-7-24-14-6-8-30-10-13(14)17(27)23-19(24)28/h1-4,18H,5-10H2,(H,22,26)(H,23,27,28)/f/h22-23H
InChI_3D	1S/C19H19F2N3O5S/c20-18(21)29-12-3-1-11(2-4-12)15(25)9-22-16(26)5-7-24-14-6-8-30-10-13(14)17(27)23-19(24)28/h1-4,18H,5-10H2,(H,22,26)(H,23,27,28)
AuxInfo	1/1/N:1,2,3,4,17,14,18,15,16,13,5,6,7,8,11,12,9,19,10,28,29,22,20,21,25,26,23,24,27,30/E:(1,2)(3,4)(20,21)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOOOOFFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;s7;s8;s14;s11;s12;s17;;s9s10;s8s10s18;s12s16;d9;d10;d11;d12;s6s19;s19;s19;s13s15;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;/rC:.8673,-7.4978,0;.0005,-5.9948,0;-.0035,-8,0;-.8702,-6.497,0;.8649,-6.4978,0;-.8767,-7.5021,0;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;-1.7435,-9.0016,0;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;-1.743,-8.0016,0;-2.7435,-9.0011,0;-1.744,-10.0016,0;3.4774,1.0034,0;1.3005,-7.7474,0;.0015,-5.4948,0;-.0023,-8.5,0;-1.3024,-6.2455,0;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;-1.2435,-9.0019,0;-.4338,1.2544,0;2.1653,-3.7485,0;
Duplicates	CHEMBL110115
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110115.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110115.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110115.sdf