CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106846 (7264)

Formula C₂₁H₁₉N₃O₄S

MW 409.46

InChIKey NLXBGPMWVJISIR-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 -15.4266

PM7_Total_Energy_ev -4749.17133

PM7_Electronic_Energy_ev -40119.23419

PM7_Dipole_Debye 7.92478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 375.73

PM7_COSMO_Volue_cubic_ang 469.87

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 2.862179593418386

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

SMILES c1ccc(c(c1)c2ccc(cc2)c3coc(n3)C)S(=O)(=O)Nc4c(c(no4)C)C

Canonical_SMILES Cc1occ(n1)c1ccc(cc1)c1ccccc1S(=O)(=O)Nc1onc(c1C)C

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

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

AuxInfo 1/0/N:19,20,21,1,2,3,8,4,5,6,7,9,13,16,18,10,11,12,15,14,17,22,23,24,25,26,27,28,29/E:(8,9)(10,11)(25,26)/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;s6d7;d3s10;;d8s12;d9s11;s13;d13;;s13;s16;s18;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:-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;-1.7727,-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;1.3131,.9519,0;-5.7054,-.0293,0;-7.8348,-.4831,0;2.2646,1.2597,0;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;-6.1622,.1741,0;-5.2487,-.2327,0;-5.502,.4274,0;-8.1693,-.8547,0;-7.5002,-.1115,0;-8.2063,-.1486,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-4.3256,-1.5074,0;

Duplicates CHEMBL106846

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106846.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106846.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106846.sdf

Formula	C₂₁H₁₉N₃O₄S
MW	409.46
InChIKey	NLXBGPMWVJISIR-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	-15.4266
PM7_Total_Energy_ev	-4749.17133
PM7_Electronic_Energy_ev	-40119.23419
PM7_Dipole_Debye	7.92478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	375.73
PM7_COSMO_Volue_cubic_ang	469.87
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	2.862179593418386
OPENEYE_Name	~{N}-(3,4-dimethylisoxazol-5-yl)-2-[4-(2-methyloxazol-4-yl)phenyl]benzenesulfonamide
SMILES	c1ccc(c(c1)c2ccc(cc2)c3coc(n3)C)S(=O)(=O)Nc4c(c(no4)C)C
Canonical_SMILES	Cc1occ(n1)c1ccc(cc1)c1ccccc1S(=O)(=O)Nc1onc(c1C)C
InChI	1/C21H19N3O4S/c1-13-14(2)23-28-21(13)24-29(25,26)20-7-5-4-6-18(20)16-8-10-17(11-9-16)19-12-27-15(3)22-19/h4-12,24H,1-3H3
InChI_3D	1S/C21H19N3O4S/c1-13-14(2)23-28-21(13)24-29(25,26)20-7-5-4-6-18(20)16-8-10-17(11-9-16)19-12-27-15(3)22-19/h4-12,24H,1-3H3
AuxInfo	1/0/N:19,20,21,1,2,3,8,4,5,6,7,9,13,16,18,10,11,12,15,14,17,22,23,24,25,26,27,28,29/E:(8,9)(10,11)(25,26)/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;s6d7;d3s10;;d8s12;d9s11;s13;d13;;s13;s16;s18;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:-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;-1.7727,-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;1.3131,.9519,0;-5.7054,-.0293,0;-7.8348,-.4831,0;2.2646,1.2597,0;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;-6.1622,.1741,0;-5.2487,-.2327,0;-5.502,.4274,0;-8.1693,-.8547,0;-7.5002,-.1115,0;-8.2063,-.1486,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-4.3256,-1.5074,0;
Duplicates	CHEMBL106846
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106846.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106846.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106846.sdf