CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106200 (6513)

Formula C₁₆H₁₈N₂O₃S

MW 318.39

InChIKey IVLNUTJVYSYRNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.2928

PSA 80.75

MR 89.082

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.73365

PM7_Total_Energy_ev -3641.75544

PM7_Electronic_Energy_ev -26960.71098

PM7_Dipole_Debye 5.11527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 323.02

PM7_COSMO_Volue_cubic_ang 369.01

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -4.635

PM7_Electronigativity_ev 4.635

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 2.825253156233561

OPENEYE_Name 3-methyl-4-phenylsulfanyl-2-(piperidine-1-carbonyl)isoxazol-5-one

SMILES c1ccc(cc1)Sc2c(n(oc2=O)C(=O)N3CCCCC3)C

Canonical_SMILES O=C(n1oc(=O)c(c1C)Sc1ccccc1)N1CCCCC1

InChI 1/C16H18N2O3S/c1-12-14(22-13-8-4-2-5-9-13)15(19)21-18(12)16(20)17-10-6-3-7-11-17/h2,4-5,8-9H,3,6-7,10-11H2,1H3

InChI_3D 1S/C16H18N2O3S/c1-12-14(22-13-8-4-2-5-9-13)15(19)21-18(12)16(20)17-10-6-3-7-11-17/h2,4-5,8-9H,3,6-7,10-11H2,1H3

AuxInfo 1/0/N:16,1,11,2,3,12,13,4,5,14,15,8,6,7,9,10,18,17,19,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/rA:40nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s11;s11;s12;s13;s8;s8s10;s10s14s15;d9;d10;s9s17;s6s7;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:6.0975,6.023,0;5.6935,5.1082,0;5.5119,6.8337,0;4.6938,5.003,0;4.5123,6.7285,0;4.0981,5.8126,0;1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2284,5.1754,0;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;1.7842,3.1027,0;2.3577,5.6296,0;6.5947,6.0753,0;5.988,4.7041,0;5.7159,7.2901,0;4.4918,4.5456,0;4.2195,7.1338,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.106,4.8037,0;.5629,5.547,0;-.1432,5.5099,0;

Duplicates CHEMBL106200

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106200.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106200.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106200.sdf

Formula	C₁₆H₁₈N₂O₃S
MW	318.39
InChIKey	IVLNUTJVYSYRNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.2928
PSA	80.75
MR	89.082
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.73365
PM7_Total_Energy_ev	-3641.75544
PM7_Electronic_Energy_ev	-26960.71098
PM7_Dipole_Debye	5.11527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	323.02
PM7_COSMO_Volue_cubic_ang	369.01
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-4.635
PM7_Electronigativity_ev	4.635
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	2.825253156233561
OPENEYE_Name	3-methyl-4-phenylsulfanyl-2-(piperidine-1-carbonyl)isoxazol-5-one
SMILES	c1ccc(cc1)Sc2c(n(oc2=O)C(=O)N3CCCCC3)C
Canonical_SMILES	O=C(n1oc(=O)c(c1C)Sc1ccccc1)N1CCCCC1
InChI	1/C16H18N2O3S/c1-12-14(22-13-8-4-2-5-9-13)15(19)21-18(12)16(20)17-10-6-3-7-11-17/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChI_3D	1S/C16H18N2O3S/c1-12-14(22-13-8-4-2-5-9-13)15(19)21-18(12)16(20)17-10-6-3-7-11-17/h2,4-5,8-9H,3,6-7,10-11H2,1H3
AuxInfo	1/0/N:16,1,11,2,3,12,13,4,5,14,15,8,6,7,9,10,18,17,19,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/rA:40nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s11;s11;s12;s13;s8;s8s10;s10s14s15;d9;d10;s9s17;s6s7;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:6.0975,6.023,0;5.6935,5.1082,0;5.5119,6.8337,0;4.6938,5.003,0;4.5123,6.7285,0;4.0981,5.8126,0;1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2284,5.1754,0;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;1.7842,3.1027,0;2.3577,5.6296,0;6.5947,6.0753,0;5.988,4.7041,0;5.7159,7.2901,0;4.4918,4.5456,0;4.2195,7.1338,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.106,4.8037,0;.5629,5.547,0;-.1432,5.5099,0;
Duplicates	CHEMBL106200
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106200.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106200.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106200.sdf