CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107064 (7505)

Formula C₂₅H₂₀N₂O₆S

MW 476.5

InChIKey WODYSBGHWXNJKT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.2107

PSA 135.02

MR 127.756

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.79813

PM7_Total_Energy_ev -5659.80691

PM7_Electronic_Energy_ev -49856.08836

PM7_Dipole_Debye 6.40489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -1.591

PM7_COSMO_Area_square_ang 433.31

PM7_COSMO_Volue_cubic_ang 550.83

PM7_Electron_Affinity_ev 1.591

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 7.511

PM7_Global_Hardness_ev 3.7555

PM7_Global_Softness_ev 0.26627612834509384

PM7_Chemical_Potential_ev -5.3465

PM7_Electronigativity_ev 5.3465

PM7_Back_Donation_Energy_ev -0.938875

PM7_Electrophilicity_ev 3.805759852216749

OPENEYE_Name [~{N}-acetyl-3-[4-[(5-methyl-4-oxo-thieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]anilino] acetate

SMILES c1cc(cc(c1)N(C(=O)C)OC(=O)C)C(=O)c2ccc(cc2)Cc3nc4c(c(cs4)C)c(=O)o3

Canonical_SMILES CC(=O)ON(c1cccc(c1)C(=O)c1ccc(cc1)Cc1oc(=O)c2c(n1)scc2C)C(=O)C

InChI 1/C25H20N2O6S/c1-14-13-34-24-22(14)25(31)32-21(26-24)11-17-7-9-18(10-8-17)23(30)19-5-4-6-20(12-19)27(15(2)28)33-16(3)29/h4-10,12-13H,11H2,1-3H3

InChI_3D 1S/C25H20N2O6S/c1-14-13-34-24-22(14)25(31)32-21(26-24)11-17-7-9-18(10-8-17)23(30)19-5-4-6-20(12-19)27(15(2)28)33-16(3)29/h4-10,12-13H,11H2,1-3H3

AuxInfo 1/0/N:22,23,24,1,2,7,5,6,3,4,25,8,9,14,20,21,13,11,12,15,18,10,19,16,17,26,27,30,31,29,28,32,33,34/E:(7,8)(9,10)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s3d4;s2d8;s5d6;d9s10;d7s8;d10;s10;;s11s12;;;s14;s20;s21;s13s18;s16d18;s15s20;d17;d19;d20;d21;s17s18;s21s27;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:-4.1114,-5.3873,0;-4.1172,-4.3872,0;-3.4746,-1.01,0;-2.605,-2.5114,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;-4.9805,-5.8923,0;-5.8523,-4.3923,0;3.2858,.5022,0;1.736,1.0058,0;-3.4703,-2.0101,0;-4.9832,-3.8872,0;-1.7306,-1.0024,0;2.6938,1.3168,0;-5.8554,-5.3974,0;1.736,-.0013,0;.868,1.5137,0;;-4.9846,-2.8872,0;-8.2359,-5.7792,0;-8.2301,-7.7792,0;3.0028,2.2678,0;-8.2387,-4.7792,0;-8.2273,-8.7792,0;-.8653,-.5012,0;.868,-.4979,0;-7.3684,-6.2767,0;.868,2.5137,0;-5.8513,-2.3884,0;-9.1004,-6.2817,0;-9.0976,-7.2817,0;0,1.0058,0;-7.3655,-7.2767,0;2.6938,-.3126,0;-3.6773,-5.6354,0;-3.6849,-4.136,0;-3.9083,-.7613,0;-2.605,-3.0114,0;-2.607,-.0062,0;-1.3025,-2.2582,0;-4.9776,-6.3923,0;-6.2853,-4.1422,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-8.7387,-4.7806,0;-7.7387,-4.7778,0;-8.2401,-4.2792,0;-8.7273,-8.7806,0;-7.7273,-8.7778,0;-8.2259,-9.2792,0;-1.1159,-.0686,0;-.6147,-.9339,0;

Duplicates CHEMBL107064

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107064.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107064.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107064.sdf

Formula	C₂₅H₂₀N₂O₆S
MW	476.5
InChIKey	WODYSBGHWXNJKT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.2107
PSA	135.02
MR	127.756
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.79813
PM7_Total_Energy_ev	-5659.80691
PM7_Electronic_Energy_ev	-49856.08836
PM7_Dipole_Debye	6.40489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-1.591
PM7_COSMO_Area_square_ang	433.31
PM7_COSMO_Volue_cubic_ang	550.83
PM7_Electron_Affinity_ev	1.591
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	7.511
PM7_Global_Hardness_ev	3.7555
PM7_Global_Softness_ev	0.26627612834509384
PM7_Chemical_Potential_ev	-5.3465
PM7_Electronigativity_ev	5.3465
PM7_Back_Donation_Energy_ev	-0.938875
PM7_Electrophilicity_ev	3.805759852216749
OPENEYE_Name	[~{N}-acetyl-3-[4-[(5-methyl-4-oxo-thieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]anilino] acetate
SMILES	c1cc(cc(c1)N(C(=O)C)OC(=O)C)C(=O)c2ccc(cc2)Cc3nc4c(c(cs4)C)c(=O)o3
Canonical_SMILES	CC(=O)ON(c1cccc(c1)C(=O)c1ccc(cc1)Cc1oc(=O)c2c(n1)scc2C)C(=O)C
InChI	1/C25H20N2O6S/c1-14-13-34-24-22(14)25(31)32-21(26-24)11-17-7-9-18(10-8-17)23(30)19-5-4-6-20(12-19)27(15(2)28)33-16(3)29/h4-10,12-13H,11H2,1-3H3
InChI_3D	1S/C25H20N2O6S/c1-14-13-34-24-22(14)25(31)32-21(26-24)11-17-7-9-18(10-8-17)23(30)19-5-4-6-20(12-19)27(15(2)28)33-16(3)29/h4-10,12-13H,11H2,1-3H3
AuxInfo	1/0/N:22,23,24,1,2,7,5,6,3,4,25,8,9,14,20,21,13,11,12,15,18,10,19,16,17,26,27,30,31,29,28,32,33,34/E:(7,8)(9,10)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s3d4;s2d8;s5d6;d9s10;d7s8;d10;s10;;s11s12;;;s14;s20;s21;s13s18;s16d18;s15s20;d17;d19;d20;d21;s17s18;s21s27;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:-4.1114,-5.3873,0;-4.1172,-4.3872,0;-3.4746,-1.01,0;-2.605,-2.5114,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;-4.9805,-5.8923,0;-5.8523,-4.3923,0;3.2858,.5022,0;1.736,1.0058,0;-3.4703,-2.0101,0;-4.9832,-3.8872,0;-1.7306,-1.0024,0;2.6938,1.3168,0;-5.8554,-5.3974,0;1.736,-.0013,0;.868,1.5137,0;;-4.9846,-2.8872,0;-8.2359,-5.7792,0;-8.2301,-7.7792,0;3.0028,2.2678,0;-8.2387,-4.7792,0;-8.2273,-8.7792,0;-.8653,-.5012,0;.868,-.4979,0;-7.3684,-6.2767,0;.868,2.5137,0;-5.8513,-2.3884,0;-9.1004,-6.2817,0;-9.0976,-7.2817,0;0,1.0058,0;-7.3655,-7.2767,0;2.6938,-.3126,0;-3.6773,-5.6354,0;-3.6849,-4.136,0;-3.9083,-.7613,0;-2.605,-3.0114,0;-2.607,-.0062,0;-1.3025,-2.2582,0;-4.9776,-6.3923,0;-6.2853,-4.1422,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-8.7387,-4.7806,0;-7.7387,-4.7778,0;-8.2401,-4.2792,0;-8.7273,-8.7806,0;-7.7273,-8.7778,0;-8.2259,-9.2792,0;-1.1159,-.0686,0;-.6147,-.9339,0;
Duplicates	CHEMBL107064
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107064.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107064.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107064.sdf