CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106244 (6563)

Formula C₂₃H₁₈N₂O₅S

MW 434.47

InChIKey YYUVBJSVGUHFJZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.1218

PSA 128.95

MR 117.586

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.33734

PM7_Total_Energy_ev -5091.60369

PM7_Electronic_Energy_ev -41505.5041

PM7_Dipole_Debye 5.09395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -1.252

PM7_COSMO_Area_square_ang 423.79

PM7_COSMO_Volue_cubic_ang 485.52

PM7_Electron_Affinity_ev 1.252

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -5.122

PM7_Electronigativity_ev 5.122

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 3.389519896640827

OPENEYE_Name ~{N}-hydroxy-~{N}-[3-[4-[(5-methyl-4-oxo-thieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]phenyl]acetamide

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

Canonical_SMILES ON(c1cccc(c1)C(=O)c1ccc(cc1)Cc1nc2scc(c2c(=O)o1)C)C(=O)C

InChI 1/C23H18N2O5S/c1-13-12-31-22-20(13)23(28)30-19(24-22)10-15-6-8-16(9-7-15)21(27)17-4-3-5-18(11-17)25(29)14(2)26/h3-9,11-12,29H,10H2,1-2H3

InChI_3D 1S/C23H18N2O5S/c1-13-12-31-22-20(13)23(28)30-19(24-22)10-15-6-8-16(9-7-15)21(27)17-4-3-5-18(11-17)25(29)14(2)26/h3-9,11-12,29H,10H2,1-2H3

AuxInfo 1/0/N:21,22,1,2,7,5,6,3,4,23,8,9,14,20,13,11,12,15,18,10,19,16,17,24,25,28,27,26,30,29,31/E:(6,7)(8,9)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s3d4;s2d8;s5d6;d9s10;d7s8;d10;s10;;s11s12;;s14;s20;s13s18;s16d18;s15s20;d17;d19;d20;s17s18;s25;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s30;/rC:-3.4614,-5.7614,0;-3.4671,-4.7613,0;-3.4746,-1.01,0;-2.605,-2.5114,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;-4.3305,-6.2664,0;-5.2023,-4.7664,0;3.2858,.5022,0;1.736,1.0058,0;-3.4703,-2.0101,0;-4.3332,-4.2613,0;-1.7306,-1.0024,0;2.6938,1.3168,0;-5.2053,-5.7715,0;1.736,-.0013,0;.868,1.5137,0;;-4.3356,-2.5113,0;-6.9374,-5.7764,0;3.0028,2.2678,0;-7.802,-6.2789,0;-.8653,-.5012,0;.868,-.4979,0;-6.0699,-6.274,0;.868,2.5137,0;-5.2023,-2.0125,0;-6.9402,-4.7764,0;0,1.0058,0;-6.0671,-7.274,0;2.6938,-.3126,0;-3.0273,-6.0095,0;-3.0348,-4.5101,0;-3.9083,-.7613,0;-2.605,-3.0114,0;-2.607,-.0062,0;-1.3025,-2.2582,0;-4.3276,-6.7664,0;-5.6352,-4.5163,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-8.0532,-5.8466,0;-7.5507,-6.7112,0;-8.2343,-6.5301,0;-1.1159,-.0686,0;-.6147,-.9339,0;-5.6333,-7.5227,0;

Duplicates CHEMBL106244

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106244.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106244.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106244.sdf

Formula	C₂₃H₁₈N₂O₅S
MW	434.47
InChIKey	YYUVBJSVGUHFJZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.1218
PSA	128.95
MR	117.586
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.33734
PM7_Total_Energy_ev	-5091.60369
PM7_Electronic_Energy_ev	-41505.5041
PM7_Dipole_Debye	5.09395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-1.252
PM7_COSMO_Area_square_ang	423.79
PM7_COSMO_Volue_cubic_ang	485.52
PM7_Electron_Affinity_ev	1.252
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-5.122
PM7_Electronigativity_ev	5.122
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	3.389519896640827
OPENEYE_Name	~{N}-hydroxy-~{N}-[3-[4-[(5-methyl-4-oxo-thieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]phenyl]acetamide
SMILES	c1cc(cc(c1)N(C(=O)C)O)C(=O)c2ccc(cc2)Cc3nc4c(c(cs4)C)c(=O)o3
Canonical_SMILES	ON(c1cccc(c1)C(=O)c1ccc(cc1)Cc1nc2scc(c2c(=O)o1)C)C(=O)C
InChI	1/C23H18N2O5S/c1-13-12-31-22-20(13)23(28)30-19(24-22)10-15-6-8-16(9-7-15)21(27)17-4-3-5-18(11-17)25(29)14(2)26/h3-9,11-12,29H,10H2,1-2H3
InChI_3D	1S/C23H18N2O5S/c1-13-12-31-22-20(13)23(28)30-19(24-22)10-15-6-8-16(9-7-15)21(27)17-4-3-5-18(11-17)25(29)14(2)26/h3-9,11-12,29H,10H2,1-2H3
AuxInfo	1/0/N:21,22,1,2,7,5,6,3,4,23,8,9,14,20,13,11,12,15,18,10,19,16,17,24,25,28,27,26,30,29,31/E:(6,7)(8,9)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s3d4;s2d8;s5d6;d9s10;d7s8;d10;s10;;s11s12;;s14;s20;s13s18;s16d18;s15s20;d17;d19;d20;s17s18;s25;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s30;/rC:-3.4614,-5.7614,0;-3.4671,-4.7613,0;-3.4746,-1.01,0;-2.605,-2.5114,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;-4.3305,-6.2664,0;-5.2023,-4.7664,0;3.2858,.5022,0;1.736,1.0058,0;-3.4703,-2.0101,0;-4.3332,-4.2613,0;-1.7306,-1.0024,0;2.6938,1.3168,0;-5.2053,-5.7715,0;1.736,-.0013,0;.868,1.5137,0;;-4.3356,-2.5113,0;-6.9374,-5.7764,0;3.0028,2.2678,0;-7.802,-6.2789,0;-.8653,-.5012,0;.868,-.4979,0;-6.0699,-6.274,0;.868,2.5137,0;-5.2023,-2.0125,0;-6.9402,-4.7764,0;0,1.0058,0;-6.0671,-7.274,0;2.6938,-.3126,0;-3.0273,-6.0095,0;-3.0348,-4.5101,0;-3.9083,-.7613,0;-2.605,-3.0114,0;-2.607,-.0062,0;-1.3025,-2.2582,0;-4.3276,-6.7664,0;-5.6352,-4.5163,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-8.0532,-5.8466,0;-7.5507,-6.7112,0;-8.2343,-6.5301,0;-1.1159,-.0686,0;-.6147,-.9339,0;-5.6333,-7.5227,0;
Duplicates	CHEMBL106244
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106244.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106244.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106244.sdf