CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104848 (5047)

Formula C₂₀H₁₇N₃O₄S

MW 395.43

InChIKey BQEPLLPCPMRGBT-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 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 3.51

logP 5.568

PSA 106.61

MR 104.482

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.26323

PM7_Total_Energy_ev -4598.95978

PM7_Electronic_Energy_ev -37857.27906

PM7_Dipole_Debye 8.16229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 356.37

PM7_COSMO_Volue_cubic_ang 449.25

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 2.9697231424514907

OPENEYE_Name ~{N}-(3,4-dimethylisoxazol-5-yl)-2-(4-oxazol-4-ylphenyl)benzenesulfonamide

SMILES c1ccc(c(c1)c2ccc(cc2)c3cocn3)S(=O)(=O)Nc4c(c(no4)C)C

Canonical_SMILES Cc1c(C)noc1NS(=O)(=O)c1ccccc1c1ccc(cc1)c1ncoc1

InChI 1/C20H17N3O4S/c1-13-14(2)22-27-20(13)23-28(24,25)19-6-4-3-5-17(19)15-7-9-16(10-8-15)18-11-26-12-21-18/h3-12,23H,1-2H3

InChI_3D 1S/C20H17N3O4S/c1-13-14(2)22-27-20(13)23-28(24,25)19-6-4-3-5-17(19)15-7-9-16(10-8-15)18-11-26-12-21-18/h3-12,23H,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,8,4,5,6,7,9,10,14,17,11,12,13,16,15,18,21,22,23,24,25,26,27,28/E:(7,8)(9,10)(24,25)/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;s4d5;s6d7;d3s11;;d8s13;d9s12;s14;d14;s14;s17;d10s16;d17;s18;;;s9s10;s18s22;s15s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s23;/rC:-2.9817,-5.5734,0;-3.9767,-5.4734,0;-2.3929,-4.7652,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;-4.3871,-4.5558,0;-.3065,.9519,0;1.3131,.9519,0;-1.7727,-2.4331,0;-.5889,-.8082,0;-2.8032,-3.8475,0;-6.1123,-.9428,0;-3.8024,-3.7382,0;;-7.0916,-1.1522,0;-5.6135,-1.8095,0;-5.7054,-.0293,0;-7.8348,-.4831,0;1.0014,0,0;-7.1975,-2.1482,0;-4.6188,-1.9124,0;-3.2977,-2.4171,0;-5.1235,-3.2335,0;.5007,1.5426,0;-6.2794,-2.5561,0;-4.2106,-2.8253,0;-2.7776,-6.0299,0;-4.2694,-5.8788,0;-1.8956,-4.8173,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;-4.8846,-4.5058,0;-.7821,1.1062,0;1.7888,1.1058,0;-6.1622,.1741,0;-5.2487,-.2327,0;-5.502,.4274,0;-8.1693,-.8547,0;-7.5002,-.1115,0;-8.2063,-.1486,0;-4.3256,-1.5074,0;

Duplicates CHEMBL104848

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104848.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104848.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104848.sdf

Formula	C₂₀H₁₇N₃O₄S
MW	395.43
InChIKey	BQEPLLPCPMRGBT-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	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	3.51
logP	5.568
PSA	106.61
MR	104.482
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.26323
PM7_Total_Energy_ev	-4598.95978
PM7_Electronic_Energy_ev	-37857.27906
PM7_Dipole_Debye	8.16229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	356.37
PM7_COSMO_Volue_cubic_ang	449.25
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	2.9697231424514907
OPENEYE_Name	~{N}-(3,4-dimethylisoxazol-5-yl)-2-(4-oxazol-4-ylphenyl)benzenesulfonamide
SMILES	c1ccc(c(c1)c2ccc(cc2)c3cocn3)S(=O)(=O)Nc4c(c(no4)C)C
Canonical_SMILES	Cc1c(C)noc1NS(=O)(=O)c1ccccc1c1ccc(cc1)c1ncoc1
InChI	1/C20H17N3O4S/c1-13-14(2)22-27-20(13)23-28(24,25)19-6-4-3-5-17(19)15-7-9-16(10-8-15)18-11-26-12-21-18/h3-12,23H,1-2H3
InChI_3D	1S/C20H17N3O4S/c1-13-14(2)22-27-20(13)23-28(24,25)19-6-4-3-5-17(19)15-7-9-16(10-8-15)18-11-26-12-21-18/h3-12,23H,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,8,4,5,6,7,9,10,14,17,11,12,13,16,15,18,21,22,23,24,25,26,27,28/E:(7,8)(9,10)(24,25)/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;s4d5;s6d7;d3s11;;d8s13;d9s12;s14;d14;s14;s17;d10s16;d17;s18;;;s9s10;s18s22;s15s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s23;/rC:-2.9817,-5.5734,0;-3.9767,-5.4734,0;-2.3929,-4.7652,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;-4.3871,-4.5558,0;-.3065,.9519,0;1.3131,.9519,0;-1.7727,-2.4331,0;-.5889,-.8082,0;-2.8032,-3.8475,0;-6.1123,-.9428,0;-3.8024,-3.7382,0;;-7.0916,-1.1522,0;-5.6135,-1.8095,0;-5.7054,-.0293,0;-7.8348,-.4831,0;1.0014,0,0;-7.1975,-2.1482,0;-4.6188,-1.9124,0;-3.2977,-2.4171,0;-5.1235,-3.2335,0;.5007,1.5426,0;-6.2794,-2.5561,0;-4.2106,-2.8253,0;-2.7776,-6.0299,0;-4.2694,-5.8788,0;-1.8956,-4.8173,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;-4.8846,-4.5058,0;-.7821,1.1062,0;1.7888,1.1058,0;-6.1622,.1741,0;-5.2487,-.2327,0;-5.502,.4274,0;-8.1693,-.8547,0;-7.5002,-.1115,0;-8.2063,-.1486,0;-4.3256,-1.5074,0;
Duplicates	CHEMBL104848
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104848.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104848.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104848.sdf