CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104223 (4372)

Formula C₂₁H₁₉N₃O₄S

MW 409.46

InChIKey JEJQDIYQQSISMV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 5.8764

PSA 106.61

MR 109.448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.31168

PM7_Total_Energy_ev -4749.17595

PM7_Electronic_Energy_ev -40506.30458

PM7_Dipole_Debye 7.54391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 371.65

PM7_COSMO_Volue_cubic_ang 471.52

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 3.0499908455793783

OPENEYE_Name ~{N}-(3,4-dimethylisoxazol-5-yl)-2-[4-(4-methyloxazol-2-yl)phenyl]benzenesulfonamide

SMILES c1ccc(c(c1)c2ccc(cc2)c3nc(co3)C)S(=O)(=O)Nc4c(c(no4)C)C

Canonical_SMILES Cc1coc(n1)c1ccc(cc1)c1ccccc1S(=O)(=O)Nc1onc(c1C)C

InChI 1/C21H19N3O4S/c1-13-12-27-21(22-13)17-10-8-16(9-11-17)18-6-4-5-7-19(18)29(25,26)24-20-14(2)15(3)23-28-20/h4-12,24H,1-3H3

InChI_3D 1S/C21H19N3O4S/c1-13-12-27-21(22-13)17-10-8-16(9-11-17)18-6-4-5-7-19(18)29(25,26)24-20-14(2)15(3)23-28-20/h4-12,24H,1-3H3

AuxInfo 1/0/N:20,19,21,1,2,3,8,4,5,6,7,9,15,13,16,10,11,12,14,17,18,22,23,24,25,26,27,28,29/E:(8,9)(10,11)(25,26)/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;s6d7;d3s10;;d8s12;d9;s13;d13;s11;s13;s15;s16;s15d18;d16;s17;;;s9s18;s17s23;s14s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:7.5381,2.0489,0;7.753,3.0255,0;6.5866,1.7411,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;7.0089,3.7013,0;-.3065,.9519,0;4.1774,1.8784,0;2.2646,1.2597,0;5.8425,2.4169,0;4.1132,6.4662,0;6.0498,3.4005,0;;4.6173,7.3316,0;4.7814,5.7223,0;1.3131,.9519,0;3.1184,6.3642,0;-.5889,-.8082,0;4.213,8.2462,0;1.0014,0,0;5.5967,7.122,0;4.5693,4.7451,0;4.6373,3.3325,0;5.9819,4.813,0;.5007,1.5426,0;5.6982,6.1225,0;5.3096,4.0728,0;7.9082,1.7127,0;8.2294,3.1773,0;6.4812,1.2524,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;7.1164,4.1896,0;-.7821,1.1062,0;3.0674,6.8616,0;3.1694,5.8669,0;2.621,6.3133,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;4.6703,8.4484,0;3.7557,8.0441,0;4.0109,8.7036,0;4.0931,4.5926,0;

Duplicates CHEMBL104223

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104223.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104223.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104223.sdf

Formula	C₂₁H₁₉N₃O₄S
MW	409.46
InChIKey	JEJQDIYQQSISMV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	5.8764
PSA	106.61
MR	109.448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.31168
PM7_Total_Energy_ev	-4749.17595
PM7_Electronic_Energy_ev	-40506.30458
PM7_Dipole_Debye	7.54391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	371.65
PM7_COSMO_Volue_cubic_ang	471.52
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	3.0499908455793783
OPENEYE_Name	~{N}-(3,4-dimethylisoxazol-5-yl)-2-[4-(4-methyloxazol-2-yl)phenyl]benzenesulfonamide
SMILES	c1ccc(c(c1)c2ccc(cc2)c3nc(co3)C)S(=O)(=O)Nc4c(c(no4)C)C
Canonical_SMILES	Cc1coc(n1)c1ccc(cc1)c1ccccc1S(=O)(=O)Nc1onc(c1C)C
InChI	1/C21H19N3O4S/c1-13-12-27-21(22-13)17-10-8-16(9-11-17)18-6-4-5-7-19(18)29(25,26)24-20-14(2)15(3)23-28-20/h4-12,24H,1-3H3
InChI_3D	1S/C21H19N3O4S/c1-13-12-27-21(22-13)17-10-8-16(9-11-17)18-6-4-5-7-19(18)29(25,26)24-20-14(2)15(3)23-28-20/h4-12,24H,1-3H3
AuxInfo	1/0/N:20,19,21,1,2,3,8,4,5,6,7,9,15,13,16,10,11,12,14,17,18,22,23,24,25,26,27,28,29/E:(8,9)(10,11)(25,26)/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;s6d7;d3s10;;d8s12;d9;s13;d13;s11;s13;s15;s16;s15d18;d16;s17;;;s9s18;s17s23;s14s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:7.5381,2.0489,0;7.753,3.0255,0;6.5866,1.7411,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;7.0089,3.7013,0;-.3065,.9519,0;4.1774,1.8784,0;2.2646,1.2597,0;5.8425,2.4169,0;4.1132,6.4662,0;6.0498,3.4005,0;;4.6173,7.3316,0;4.7814,5.7223,0;1.3131,.9519,0;3.1184,6.3642,0;-.5889,-.8082,0;4.213,8.2462,0;1.0014,0,0;5.5967,7.122,0;4.5693,4.7451,0;4.6373,3.3325,0;5.9819,4.813,0;.5007,1.5426,0;5.6982,6.1225,0;5.3096,4.0728,0;7.9082,1.7127,0;8.2294,3.1773,0;6.4812,1.2524,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;7.1164,4.1896,0;-.7821,1.1062,0;3.0674,6.8616,0;3.1694,5.8669,0;2.621,6.3133,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;4.6703,8.4484,0;3.7557,8.0441,0;4.0109,8.7036,0;4.0931,4.5926,0;
Duplicates	CHEMBL104223
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104223.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104223.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104223.sdf