CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108702 (9321)

Formula C₂₄H₂₄N₄O₄S

MW 464.54

InChIKey POIOVHOBWCSGOH-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 2.9364

PSA 152.35

MR 129.779

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.45973

PM7_Total_Energy_ev -5375.58374

PM7_Electronic_Energy_ev -44225.72007

PM7_Dipole_Debye 7.46052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 470.19

PM7_COSMO_Volue_cubic_ang 536.44

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -4.817

PM7_Electronigativity_ev 4.817

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 3.033135816993464

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

SMILES c1cc(cc(c1)N)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)c1cccc(c1)N

InChI 1/C24H24N4O4S/c25-18-3-1-2-17(12-18)15-4-6-16(7-5-15)21(29)13-26-22(30)8-10-28-20-9-11-33-14-19(20)23(31)27-24(28)32/h1-7,12H,8-11,13-14,25H2,(H,26,30)(H,27,31,32)/f/h26-27H

InChI_3D 1S/C24H24N4O4S/c25-18-3-1-2-17(12-18)15-4-6-16(7-5-15)21(29)13-26-22(30)8-10-28-20-9-11-33-14-19(20)23(31)27-24(28)32/h1-7,12H,8-11,13-14,25H2,(H,26,30)(H,27,31,32)

AuxInfo 1/1/N:1,2,7,3,4,5,6,23,20,24,21,8,22,19,9,11,10,12,13,14,17,18,15,16,27,28,25,26,31,32,29,30,33/E:(4,5)(6,7)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;d7s8;;d13;s13;;s11;;s13;s14;s20;s17;s18;s23;s15s16;s14s16s24;s12;s18s22;d15;d16;d17;d18;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s28;/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;-3.4869,-7.9981,0;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;-4.3534,-7.4989,0;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;-4.7862,-7.7493,0;-4.3539,-6.9989,0;2.1653,-3.7485,0;

Duplicates CHEMBL108702

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108702.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108702.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108702.sdf

Formula	C₂₄H₂₄N₄O₄S
MW	464.54
InChIKey	POIOVHOBWCSGOH-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	2.9364
PSA	152.35
MR	129.779
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.45973
PM7_Total_Energy_ev	-5375.58374
PM7_Electronic_Energy_ev	-44225.72007
PM7_Dipole_Debye	7.46052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	470.19
PM7_COSMO_Volue_cubic_ang	536.44
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-4.817
PM7_Electronigativity_ev	4.817
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	3.033135816993464
OPENEYE_Name	~{N}-[2-[4-(3-aminophenyl)phenyl]-2-oxo-ethyl]-3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)propanamide
SMILES	c1cc(cc(c1)N)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)c1cccc(c1)N
InChI	1/C24H24N4O4S/c25-18-3-1-2-17(12-18)15-4-6-16(7-5-15)21(29)13-26-22(30)8-10-28-20-9-11-33-14-19(20)23(31)27-24(28)32/h1-7,12H,8-11,13-14,25H2,(H,26,30)(H,27,31,32)/f/h26-27H
InChI_3D	1S/C24H24N4O4S/c25-18-3-1-2-17(12-18)15-4-6-16(7-5-15)21(29)13-26-22(30)8-10-28-20-9-11-33-14-19(20)23(31)27-24(28)32/h1-7,12H,8-11,13-14,25H2,(H,26,30)(H,27,31,32)
AuxInfo	1/1/N:1,2,7,3,4,5,6,23,20,24,21,8,22,19,9,11,10,12,13,14,17,18,15,16,27,28,25,26,31,32,29,30,33/E:(4,5)(6,7)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;d7s8;;d13;s13;;s11;;s13;s14;s20;s17;s18;s23;s15s16;s14s16s24;s12;s18s22;d15;d16;d17;d18;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s28;/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;-3.4869,-7.9981,0;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;-4.3534,-7.4989,0;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;-4.7862,-7.7493,0;-4.3539,-6.9989,0;2.1653,-3.7485,0;
Duplicates	CHEMBL108702
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108702.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108702.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108702.sdf