CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107078 (7520)

Formula C₂₁H₁₄N₂O₄S

MW 390.41

InChIKey IEIOMVQOSIIOLW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.7776

PSA 117.84

MR 107.905

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.15839

PM7_Total_Energy_ev -4495.39739

PM7_Electronic_Energy_ev -33815.59795

PM7_Dipole_Debye 3.27071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.091

PM7_LUMO_Energy_ev -1.575

PM7_COSMO_Area_square_ang 388.2

PM7_COSMO_Volue_cubic_ang 434.65

PM7_Electron_Affinity_ev 1.575

PM7_Ionization_Energy_ev 9.091

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -5.333

PM7_Electronigativity_ev 5.333

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 3.784045902075572

OPENEYE_Name 5-methyl-2-[[4-(3-nitrosobenzoyl)phenyl]methyl]thieno[2,3-d][1,3]oxazin-4-one

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

Canonical_SMILES O=Nc1cccc(c1)C(=O)c1ccc(cc1)Cc1oc(=O)c2c(n1)scc2C

InChI 1/C21H14N2O4S/c1-12-11-28-20-18(12)21(25)27-17(22-20)9-13-5-7-14(8-6-13)19(24)15-3-2-4-16(10-15)23-26/h2-8,10-11H,9H2,1H3

InChI_3D 1S/C21H14N2O4S/c1-12-11-28-20-18(12)21(25)27-17(22-20)9-13-5-7-14(8-6-13)19(24)15-3-2-4-16(10-15)23-26/h2-8,10-11H,9H2,1H3

AuxInfo 1/0/N:20,1,2,7,5,6,3,4,21,8,9,14,13,11,12,15,18,10,19,16,17,22,23,25,24,26,27,28/E:(5,6)(7,8)/rA:42nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s3d4;s2d8;s5d6;d9s10;d7s8;d10;s10;;s11s12;s14;s13s18;s16d18;s15;d17;d19;d23;s17s18;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;/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;3.0028,2.2678,0;-.8653,-.5012,0;.868,-.4979,0;-6.72,-5.8999,0;.868,2.5137,0;-5.8513,-2.3884,0;-6.7171,-6.8999,0;0,1.0058,0;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;-1.1159,-.0686,0;-.6147,-.9339,0;

Duplicates CHEMBL107078

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107078.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107078.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107078.sdf

Formula	C₂₁H₁₄N₂O₄S
MW	390.41
InChIKey	IEIOMVQOSIIOLW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.7776
PSA	117.84
MR	107.905
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.15839
PM7_Total_Energy_ev	-4495.39739
PM7_Electronic_Energy_ev	-33815.59795
PM7_Dipole_Debye	3.27071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.091
PM7_LUMO_Energy_ev	-1.575
PM7_COSMO_Area_square_ang	388.2
PM7_COSMO_Volue_cubic_ang	434.65
PM7_Electron_Affinity_ev	1.575
PM7_Ionization_Energy_ev	9.091
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-5.333
PM7_Electronigativity_ev	5.333
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	3.784045902075572
OPENEYE_Name	5-methyl-2-[[4-(3-nitrosobenzoyl)phenyl]methyl]thieno[2,3-d][1,3]oxazin-4-one
SMILES	c1cc(cc(c1)N=O)C(=O)c2ccc(cc2)Cc3nc4c(c(cs4)C)c(=O)o3
Canonical_SMILES	O=Nc1cccc(c1)C(=O)c1ccc(cc1)Cc1oc(=O)c2c(n1)scc2C
InChI	1/C21H14N2O4S/c1-12-11-28-20-18(12)21(25)27-17(22-20)9-13-5-7-14(8-6-13)19(24)15-3-2-4-16(10-15)23-26/h2-8,10-11H,9H2,1H3
InChI_3D	1S/C21H14N2O4S/c1-12-11-28-20-18(12)21(25)27-17(22-20)9-13-5-7-14(8-6-13)19(24)15-3-2-4-16(10-15)23-26/h2-8,10-11H,9H2,1H3
AuxInfo	1/0/N:20,1,2,7,5,6,3,4,21,8,9,14,13,11,12,15,18,10,19,16,17,22,23,25,24,26,27,28/E:(5,6)(7,8)/rA:42nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s3d4;s2d8;s5d6;d9s10;d7s8;d10;s10;;s11s12;s14;s13s18;s16d18;s15;d17;d19;d23;s17s18;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;/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;3.0028,2.2678,0;-.8653,-.5012,0;.868,-.4979,0;-6.72,-5.8999,0;.868,2.5137,0;-5.8513,-2.3884,0;-6.7171,-6.8999,0;0,1.0058,0;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;-1.1159,-.0686,0;-.6147,-.9339,0;
Duplicates	CHEMBL107078
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107078.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107078.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107078.sdf