CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108055 (8618)

Formula C₂₂H₁₇NO₄S

MW 391.44

InChIKey FCTAOWVGRKYJHX-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 -64.87122

PM7_Total_Energy_ev -4474.83804

PM7_Electronic_Energy_ev -34451.03085

PM7_Dipole_Debye 2.73042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 397.15

PM7_COSMO_Volue_cubic_ang 450.98

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -5.1915

PM7_Electronigativity_ev 5.1915

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 3.486181897555297

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

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

Canonical_SMILES OCc1cccc(c1)C(=O)c1ccc(cc1)Cc1oc(=O)c2c(n1)scc2C

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

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

AuxInfo 1/0/N:20,1,5,2,6,7,3,4,8,21,22,9,15,13,14,11,12,18,10,19,16,17,23,27,25,24,26,28/E:(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;s3d4;s2d8;s6d7;d5s8;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:-4.1114,-5.3873,0;-4.1172,-4.3872,0;-3.4746,-1.01,0;-2.605,-2.5114,0;-4.9805,-5.8923,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;-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;-5.8554,-5.3974,0;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;-6.72,-5.8999,0;.868,-.4979,0;.868,2.5137,0;-5.8513,-2.3884,0;0,1.0058,0;-7.5846,-6.4024,0;2.6938,-.3126,0;-3.6773,-5.6354,0;-3.6849,-4.136,0;-3.9083,-.7613,0;-2.605,-3.0114,0;-4.9776,-6.3923,0;-2.607,-.0062,0;-1.3025,-2.2582,0;-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;-6.4687,-6.3322,0;-6.9712,-5.4676,0;-7.5831,-6.9023,0;

Duplicates CHEMBL108055

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108055.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108055.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108055.sdf

Formula	C₂₂H₁₇NO₄S
MW	391.44
InChIKey	FCTAOWVGRKYJHX-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	-64.87122
PM7_Total_Energy_ev	-4474.83804
PM7_Electronic_Energy_ev	-34451.03085
PM7_Dipole_Debye	2.73042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	397.15
PM7_COSMO_Volue_cubic_ang	450.98
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-5.1915
PM7_Electronigativity_ev	5.1915
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	3.486181897555297
OPENEYE_Name	2-[[4-[3-(hydroxymethyl)benzoyl]phenyl]methyl]-5-methyl-thieno[2,3-d][1,3]oxazin-4-one
SMILES	c1cc(cc(c1)CO)C(=O)c2ccc(cc2)Cc3nc4c(c(cs4)C)c(=O)o3
Canonical_SMILES	OCc1cccc(c1)C(=O)c1ccc(cc1)Cc1oc(=O)c2c(n1)scc2C
InChI	1/C22H17NO4S/c1-13-12-28-21-19(13)22(26)27-18(23-21)10-14-5-7-16(8-6-14)20(25)17-4-2-3-15(9-17)11-24/h2-9,12,24H,10-11H2,1H3
InChI_3D	1S/C22H17NO4S/c1-13-12-28-21-19(13)22(26)27-18(23-21)10-14-5-7-16(8-6-14)20(25)17-4-2-3-15(9-17)11-24/h2-9,12,24H,10-11H2,1H3
AuxInfo	1/0/N:20,1,5,2,6,7,3,4,8,21,22,9,15,13,14,11,12,18,10,19,16,17,23,27,25,24,26,28/E:(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;s3d4;s2d8;s6d7;d5s8;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:-4.1114,-5.3873,0;-4.1172,-4.3872,0;-3.4746,-1.01,0;-2.605,-2.5114,0;-4.9805,-5.8923,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;-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;-5.8554,-5.3974,0;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;-6.72,-5.8999,0;.868,-.4979,0;.868,2.5137,0;-5.8513,-2.3884,0;0,1.0058,0;-7.5846,-6.4024,0;2.6938,-.3126,0;-3.6773,-5.6354,0;-3.6849,-4.136,0;-3.9083,-.7613,0;-2.605,-3.0114,0;-4.9776,-6.3923,0;-2.607,-.0062,0;-1.3025,-2.2582,0;-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;-6.4687,-6.3322,0;-6.9712,-5.4676,0;-7.5831,-6.9023,0;
Duplicates	CHEMBL108055
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108055.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108055.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108055.sdf