CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104662 (4842)

Formula C₂₁H₁₅NO₃S

MW 361.41

InChIKey YKXBRNSTEOUHDR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 4.3797

PSA 88.41

MR 102.45

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.81696

PM7_Total_Energy_ev -4029.70851

PM7_Electronic_Energy_ev -29841.03423

PM7_Dipole_Debye 4.33072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -1.403

PM7_COSMO_Area_square_ang 371.07

PM7_COSMO_Volue_cubic_ang 413.9

PM7_Electron_Affinity_ev 1.403

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -5.265

PM7_Electronigativity_ev 5.265

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 3.588843215950285

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

SMILES c1ccc(cc1)C(=O)c2ccc(cc2)Cc3nc4c(c(cs4)C)c(=O)o3

Canonical_SMILES O=C(c1ccccc1)c1ccc(cc1)Cc1oc(=O)c2c(n1)scc2C

InChI 1/C21H15NO3S/c1-13-12-26-20-18(13)21(24)25-17(22-20)11-14-7-9-16(10-8-14)19(23)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3

InChI_3D 1S/C21H15NO3S/c1-13-12-26-20-18(13)21(24)25-17(22-20)11-14-7-9-16(10-8-14)19(23)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3

AuxInfo 1/0/N:20,1,2,3,4,5,8,9,6,7,21,10,15,14,12,13,18,11,19,16,17,22,24,23,25,26/E:(3,4)(5,6)(7,8)(9,10)/rA:41nCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7;s8d9;d10s11;d11;s11;;s12s13;s15;s14s18;s16d18;d17;d19;s17s18;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;/rC:-7.5949,-.6356,0;-6.731,-.1319,0;-7.5964,-1.6357,0;-5.8597,-.6333,0;-6.7251,-2.1371,0;-3.4746,-1.01,0;-2.605,-2.5114,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;3.2858,.5022,0;1.736,1.0058,0;-5.8524,-1.6384,0;-3.4703,-2.0101,0;-1.7306,-1.0024,0;2.6938,1.3168,0;1.736,-.0013,0;.868,1.5137,0;;-4.3356,-2.5113,0;3.0028,2.2678,0;-.8653,-.5012,0;.868,-.4979,0;.868,2.5137,0;-4.3342,-3.5113,0;0,1.0058,0;2.6938,-.3126,0;-8.0282,-.3863,0;-6.7324,.3681,0;-8.0294,-1.8857,0;-5.4278,-.3814,0;-6.7259,-2.6371,0;-3.9083,-.7613,0;-2.605,-3.0114,0;-2.607,-.0062,0;-1.3025,-2.2582,0;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 CHEMBL104662

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104662.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104662.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104662.sdf

Formula	C₂₁H₁₅NO₃S
MW	361.41
InChIKey	YKXBRNSTEOUHDR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	4.3797
PSA	88.41
MR	102.45
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.81696
PM7_Total_Energy_ev	-4029.70851
PM7_Electronic_Energy_ev	-29841.03423
PM7_Dipole_Debye	4.33072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-1.403
PM7_COSMO_Area_square_ang	371.07
PM7_COSMO_Volue_cubic_ang	413.9
PM7_Electron_Affinity_ev	1.403
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-5.265
PM7_Electronigativity_ev	5.265
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	3.588843215950285
OPENEYE_Name	2-[(4-benzoylphenyl)methyl]-5-methyl-thieno[2,3-d][1,3]oxazin-4-one
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)Cc3nc4c(c(cs4)C)c(=O)o3
Canonical_SMILES	O=C(c1ccccc1)c1ccc(cc1)Cc1oc(=O)c2c(n1)scc2C
InChI	1/C21H15NO3S/c1-13-12-26-20-18(13)21(24)25-17(22-20)11-14-7-9-16(10-8-14)19(23)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3
InChI_3D	1S/C21H15NO3S/c1-13-12-26-20-18(13)21(24)25-17(22-20)11-14-7-9-16(10-8-14)19(23)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3
AuxInfo	1/0/N:20,1,2,3,4,5,8,9,6,7,21,10,15,14,12,13,18,11,19,16,17,22,24,23,25,26/E:(3,4)(5,6)(7,8)(9,10)/rA:41nCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7;s8d9;d10s11;d11;s11;;s12s13;s15;s14s18;s16d18;d17;d19;s17s18;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;/rC:-7.5949,-.6356,0;-6.731,-.1319,0;-7.5964,-1.6357,0;-5.8597,-.6333,0;-6.7251,-2.1371,0;-3.4746,-1.01,0;-2.605,-2.5114,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;3.2858,.5022,0;1.736,1.0058,0;-5.8524,-1.6384,0;-3.4703,-2.0101,0;-1.7306,-1.0024,0;2.6938,1.3168,0;1.736,-.0013,0;.868,1.5137,0;;-4.3356,-2.5113,0;3.0028,2.2678,0;-.8653,-.5012,0;.868,-.4979,0;.868,2.5137,0;-4.3342,-3.5113,0;0,1.0058,0;2.6938,-.3126,0;-8.0282,-.3863,0;-6.7324,.3681,0;-8.0294,-1.8857,0;-5.4278,-.3814,0;-6.7259,-2.6371,0;-3.9083,-.7613,0;-2.605,-3.0114,0;-2.607,-.0062,0;-1.3025,-2.2582,0;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	CHEMBL104662
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104662.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104662.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104662.sdf