CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107357 (7851)

Formula C₂₂H₁₇NO₄S

MW 391.44

InChIKey BIFXILGAVVXNFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 3.872

PSA 108.64

MR 108.577

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.10332

PM7_Total_Energy_ev -4474.86446

PM7_Electronic_Energy_ev -33832.36014

PM7_Dipole_Debye 1.30728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -1.362

PM7_COSMO_Area_square_ang 399.99

PM7_COSMO_Volue_cubic_ang 446.71

PM7_Electron_Affinity_ev 1.362

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -5.2245

PM7_Electronigativity_ev 5.2245

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 3.533385145631068

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

SMILES c1cc(ccc1C(=O)c2ccc(cc2)CO)Cc3nc4c(c(cs4)C)c(=O)o3

Canonical_SMILES OCc1ccc(cc1)C(=O)c1ccc(cc1)Cc1nc2scc(c2c(=O)o1)C

InChI 1/C22H17NO4S/c1-13-12-28-21-19(13)22(26)27-18(23-21)10-14-2-6-16(7-3-14)20(25)17-8-4-15(11-24)5-9-17/h2-9,12,24H,10-11H2,1H3

InChI_3D 1S/C22H17NO4S/c1-13-12-28-21-19(13)22(26)27-18(23-21)10-14-2-6-16(7-3-14)20(25)17-8-4-15(11-24)5-9-17/h2-9,12,24H,10-11H2,1H3

AuxInfo 1/0/N:20,5,6,7,8,1,2,3,4,21,22,9,15,13,14,11,12,18,10,19,16,17,23,27,25,24,26,28/E:(2,3)(4,5)(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;s5d6;s7d8;d9s10;d10;s10;;s11s12;s15;s13s18;s14;s16d18;d17;d19;s17s18;s22;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s22;s22;s27;/rC:-3.4746,-1.01,0;-2.605,-2.5114,0;-4.115,-4.3835,0;-5.85,-4.3859,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;-4.1136,-5.3887,0;-5.8486,-5.3911,0;3.2858,.5022,0;1.736,1.0058,0;-3.4703,-2.0101,0;-4.9832,-3.8872,0;-1.7306,-1.0024,0;-4.9804,-5.8976,0;2.6938,1.3168,0;1.736,-.0013,0;.868,1.5137,0;;-4.9846,-2.8872,0;3.0028,2.2678,0;-.8653,-.5012,0;-4.979,-6.8976,0;.868,-.4979,0;.868,2.5137,0;-5.8513,-2.3884,0;0,1.0058,0;-4.9776,-7.8976,0;2.6938,-.3126,0;-3.9083,-.7613,0;-2.605,-3.0114,0;-3.6827,-4.1322,0;-6.283,-4.1359,0;-2.607,-.0062,0;-1.3025,-2.2582,0;-3.6795,-5.6368,0;-6.282,-5.6404,0;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;-4.479,-6.8969,0;-5.479,-6.8983,0;-4.5442,-8.147,0;

Duplicates CHEMBL107357

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107357.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107357.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107357.sdf

Formula	C₂₂H₁₇NO₄S
MW	391.44
InChIKey	BIFXILGAVVXNFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	3.872
PSA	108.64
MR	108.577
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.10332
PM7_Total_Energy_ev	-4474.86446
PM7_Electronic_Energy_ev	-33832.36014
PM7_Dipole_Debye	1.30728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-1.362
PM7_COSMO_Area_square_ang	399.99
PM7_COSMO_Volue_cubic_ang	446.71
PM7_Electron_Affinity_ev	1.362
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-5.2245
PM7_Electronigativity_ev	5.2245
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	3.533385145631068
OPENEYE_Name	2-[[4-[4-(hydroxymethyl)benzoyl]phenyl]methyl]-5-methyl-thieno[2,3-d][1,3]oxazin-4-one
SMILES	c1cc(ccc1C(=O)c2ccc(cc2)CO)Cc3nc4c(c(cs4)C)c(=O)o3
Canonical_SMILES	OCc1ccc(cc1)C(=O)c1ccc(cc1)Cc1nc2scc(c2c(=O)o1)C
InChI	1/C22H17NO4S/c1-13-12-28-21-19(13)22(26)27-18(23-21)10-14-2-6-16(7-3-14)20(25)17-8-4-15(11-24)5-9-17/h2-9,12,24H,10-11H2,1H3
InChI_3D	1S/C22H17NO4S/c1-13-12-28-21-19(13)22(26)27-18(23-21)10-14-2-6-16(7-3-14)20(25)17-8-4-15(11-24)5-9-17/h2-9,12,24H,10-11H2,1H3
AuxInfo	1/0/N:20,5,6,7,8,1,2,3,4,21,22,9,15,13,14,11,12,18,10,19,16,17,23,27,25,24,26,28/E:(2,3)(4,5)(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;s5d6;s7d8;d9s10;d10;s10;;s11s12;s15;s13s18;s14;s16d18;d17;d19;s17s18;s22;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s22;s22;s27;/rC:-3.4746,-1.01,0;-2.605,-2.5114,0;-4.115,-4.3835,0;-5.85,-4.3859,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;-4.1136,-5.3887,0;-5.8486,-5.3911,0;3.2858,.5022,0;1.736,1.0058,0;-3.4703,-2.0101,0;-4.9832,-3.8872,0;-1.7306,-1.0024,0;-4.9804,-5.8976,0;2.6938,1.3168,0;1.736,-.0013,0;.868,1.5137,0;;-4.9846,-2.8872,0;3.0028,2.2678,0;-.8653,-.5012,0;-4.979,-6.8976,0;.868,-.4979,0;.868,2.5137,0;-5.8513,-2.3884,0;0,1.0058,0;-4.9776,-7.8976,0;2.6938,-.3126,0;-3.9083,-.7613,0;-2.605,-3.0114,0;-3.6827,-4.1322,0;-6.283,-4.1359,0;-2.607,-.0062,0;-1.3025,-2.2582,0;-3.6795,-5.6368,0;-6.282,-5.6404,0;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;-4.479,-6.8969,0;-5.479,-6.8983,0;-4.5442,-8.147,0;
Duplicates	CHEMBL107357
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107357.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107357.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107357.sdf