CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107935 (8494)

Formula C₂₄H₂₃N₃O₅S

MW 465.52

InChIKey XMQYQUOCNVCVBS-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

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 1.29

logP 2.8983

PSA 135.56

MR 126.455

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.21312

PM7_Total_Energy_ev -5470.53003

PM7_Electronic_Energy_ev -44773.32649

PM7_Dipole_Debye 6.20572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 466.03

PM7_COSMO_Volue_cubic_ang 535.71

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 3.035158057054742

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

SMILES c1ccc(cc1)Oc2ccc(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)Oc1ccccc1

InChI 1/C24H23N3O5S/c28-21(16-6-8-18(9-7-16)32-17-4-2-1-3-5-17)14-25-22(29)10-12-27-20-11-13-33-15-19(20)23(30)26-24(27)31/h1-9H,10-15H2,(H,25,29)(H,26,30,31)/f/h25-26H

InChI_3D 1S/C24H23N3O5S/c28-21(16-6-8-18(9-7-16)32-17-4-2-1-3-5-17)14-25-22(29)10-12-27-20-11-13-33-15-19(20)23(30)26-24(27)31/h1-9H,10-15H2,(H,25,29)(H,26,30,31)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,23,20,24,21,22,19,10,11,12,13,14,17,18,15,16,27,25,26,30,31,28,29,32,33/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;d13;s13;;s10;;s13;s14;s20;s17;s18;s23;s15s16;s14s16s24;s18s22;d15;d16;d17;d18;s11s12;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;/rC:-4.9986,-6.1197,0;-4.1338,-5.6177,0;-5.002,-7.1198,0;.8673,-7.4978,0;.0005,-5.9948,0;-3.2635,-6.1207,0;-4.1318,-7.6228,0;-.0035,-8,0;-.8702,-6.497,0;.8649,-6.4978,0;-3.2581,-7.1259,0;-.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;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;3.4774,1.0034,0;-5.4315,-5.8695,0;-4.1342,-5.1177,0;-5.4355,-7.3689,0;1.3005,-7.7474,0;.0015,-5.4948,0;-2.8311,-5.8697,0;-4.1335,-8.1228,0;-.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;-.4338,1.2544,0;2.1653,-3.7485,0;

Duplicates CHEMBL107935

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107935.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107935.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107935.sdf

Formula	C₂₄H₂₃N₃O₅S
MW	465.52
InChIKey	XMQYQUOCNVCVBS-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
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	1.29
logP	2.8983
PSA	135.56
MR	126.455
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.21312
PM7_Total_Energy_ev	-5470.53003
PM7_Electronic_Energy_ev	-44773.32649
PM7_Dipole_Debye	6.20572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	466.03
PM7_COSMO_Volue_cubic_ang	535.71
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	3.035158057054742
OPENEYE_Name	3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-oxo-2-(4-phenoxyphenyl)ethyl]propanamide
SMILES	c1ccc(cc1)Oc2ccc(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)Oc1ccccc1
InChI	1/C24H23N3O5S/c28-21(16-6-8-18(9-7-16)32-17-4-2-1-3-5-17)14-25-22(29)10-12-27-20-11-13-33-15-19(20)23(30)26-24(27)31/h1-9H,10-15H2,(H,25,29)(H,26,30,31)/f/h25-26H
InChI_3D	1S/C24H23N3O5S/c28-21(16-6-8-18(9-7-16)32-17-4-2-1-3-5-17)14-25-22(29)10-12-27-20-11-13-33-15-19(20)23(30)26-24(27)31/h1-9H,10-15H2,(H,25,29)(H,26,30,31)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,23,20,24,21,22,19,10,11,12,13,14,17,18,15,16,27,25,26,30,31,28,29,32,33/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;d13;s13;;s10;;s13;s14;s20;s17;s18;s23;s15s16;s14s16s24;s18s22;d15;d16;d17;d18;s11s12;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;/rC:-4.9986,-6.1197,0;-4.1338,-5.6177,0;-5.002,-7.1198,0;.8673,-7.4978,0;.0005,-5.9948,0;-3.2635,-6.1207,0;-4.1318,-7.6228,0;-.0035,-8,0;-.8702,-6.497,0;.8649,-6.4978,0;-3.2581,-7.1259,0;-.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;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;3.4774,1.0034,0;-5.4315,-5.8695,0;-4.1342,-5.1177,0;-5.4355,-7.3689,0;1.3005,-7.7474,0;.0015,-5.4948,0;-2.8311,-5.8697,0;-4.1335,-8.1228,0;-.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;-.4338,1.2544,0;2.1653,-3.7485,0;
Duplicates	CHEMBL107935
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107935.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107935.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107935.sdf