CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106921 (7345)

Formula C₂₁H₁₆N₂O₃S

MW 376.43

InChIKey YBWPVGAHGPRQFY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.474

PSA 100.44

MR 106.789

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.77499

PM7_Total_Energy_ev -4229.82667

PM7_Electronic_Energy_ev -31854.41552

PM7_Dipole_Debye 4.11947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 388.56

PM7_COSMO_Volue_cubic_ang 429.11

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 3.3315775884327397

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

SMILES c1ccc(cc1)C(=O)Nc2cccc(c2)Cc3nc4c(c(cs4)C)c(=O)o3

Canonical_SMILES O=C(c1ccccc1)Nc1cccc(c1)Cc1oc(=O)c2c(n1)scc2C

InChI 1/C21H16N2O3S/c1-13-12-27-20-18(13)21(25)26-17(23-20)11-14-6-5-9-16(10-14)22-19(24)15-7-3-2-4-8-15/h2-10,12H,11H2,1H3,(H,22,24)/f/h22H

InChI_3D 1S/C21H16N2O3S/c1-13-12-27-20-18(13)21(25)26-17(23-20)11-14-6-5-9-16(10-14)22-19(24)15-7-3-2-4-8-15/h2-10,12H,11H2,1H3,(H,22,24)

AuxInfo 1/1/N:20,1,2,3,4,7,5,6,8,9,21,10,14,13,12,15,18,11,19,16,17,23,22,25,24,26,27/E:(3,4)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d9;d10s11;d8s9;d11;s11;;s12;s14;s13s18;s16d18;s15s19;d17;d19;s17s18;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s23;/rC:-7.818,.4906,0;-6.9549,.9956,0;-7.8181,-.5094,0;-2.5939,-2.5075,0;-6.0829,.4955,0;-6.9461,-1.0096,0;-1.7307,-2.0025,0;-3.4658,-2.0073,0;-2.6026,-.5023,0;3.2858,.5022,0;1.736,1.0058,0;-6.0741,-.5096,0;-1.7306,-1.0024,0;2.6938,1.3168,0;-3.4746,-1.0022,0;1.736,-.0013,0;.868,1.5137,0;;-5.2067,-1.0072,0;3.0028,2.2678,0;-.8653,-.5012,0;.868,-.4979,0;-4.3421,-.5047,0;.868,2.5137,0;-5.2038,-2.0072,0;0,1.0058,0;2.6938,-.3126,0;-8.2517,.7393,0;-6.957,1.4956,0;-8.2507,-.7601,0;-2.5917,-3.0074,0;-5.6514,.748,0;-6.9462,-1.5096,0;-1.297,-2.2512,0;-3.8974,-2.2598,0;-2.6026,-.0023,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-1.1159,-.0686,0;-.6147,-.9339,0;-4.3435,-.0047,0;

Duplicates CHEMBL106921

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106921.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106921.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106921.sdf

Formula	C₂₁H₁₆N₂O₃S
MW	376.43
InChIKey	YBWPVGAHGPRQFY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.474
PSA	100.44
MR	106.789
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.77499
PM7_Total_Energy_ev	-4229.82667
PM7_Electronic_Energy_ev	-31854.41552
PM7_Dipole_Debye	4.11947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	388.56
PM7_COSMO_Volue_cubic_ang	429.11
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	3.3315775884327397
OPENEYE_Name	~{N}-[3-[(5-methyl-4-oxo-thieno[2,3-d][1,3]oxazin-2-yl)methyl]phenyl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2cccc(c2)Cc3nc4c(c(cs4)C)c(=O)o3
Canonical_SMILES	O=C(c1ccccc1)Nc1cccc(c1)Cc1oc(=O)c2c(n1)scc2C
InChI	1/C21H16N2O3S/c1-13-12-27-20-18(13)21(25)26-17(23-20)11-14-6-5-9-16(10-14)22-19(24)15-7-3-2-4-8-15/h2-10,12H,11H2,1H3,(H,22,24)/f/h22H
InChI_3D	1S/C21H16N2O3S/c1-13-12-27-20-18(13)21(25)26-17(23-20)11-14-6-5-9-16(10-14)22-19(24)15-7-3-2-4-8-15/h2-10,12H,11H2,1H3,(H,22,24)
AuxInfo	1/1/N:20,1,2,3,4,7,5,6,8,9,21,10,14,13,12,15,18,11,19,16,17,23,22,25,24,26,27/E:(3,4)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d9;d10s11;d8s9;d11;s11;;s12;s14;s13s18;s16d18;s15s19;d17;d19;s17s18;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s23;/rC:-7.818,.4906,0;-6.9549,.9956,0;-7.8181,-.5094,0;-2.5939,-2.5075,0;-6.0829,.4955,0;-6.9461,-1.0096,0;-1.7307,-2.0025,0;-3.4658,-2.0073,0;-2.6026,-.5023,0;3.2858,.5022,0;1.736,1.0058,0;-6.0741,-.5096,0;-1.7306,-1.0024,0;2.6938,1.3168,0;-3.4746,-1.0022,0;1.736,-.0013,0;.868,1.5137,0;;-5.2067,-1.0072,0;3.0028,2.2678,0;-.8653,-.5012,0;.868,-.4979,0;-4.3421,-.5047,0;.868,2.5137,0;-5.2038,-2.0072,0;0,1.0058,0;2.6938,-.3126,0;-8.2517,.7393,0;-6.957,1.4956,0;-8.2507,-.7601,0;-2.5917,-3.0074,0;-5.6514,.748,0;-6.9462,-1.5096,0;-1.297,-2.2512,0;-3.8974,-2.2598,0;-2.6026,-.0023,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-1.1159,-.0686,0;-.6147,-.9339,0;-4.3435,-.0047,0;
Duplicates	CHEMBL106921
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106921.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106921.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106921.sdf