CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108326 (8884)

Formula C₁₆H₁₇ClN₂O₅S

MW 384.83

InChIKey PAAZPCFQODDKDI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.7086

PSA 97.97

MR 95.465

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.46632

PM7_Total_Energy_ev -4485.73944

PM7_Electronic_Energy_ev -33861.63404

PM7_Dipole_Debye 8.57233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.855

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 354.64

PM7_COSMO_Volue_cubic_ang 407.4

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 9.855

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -5.6195

PM7_Electronigativity_ev 5.6195

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 3.727869230315193

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

SMILES c1cc(ccc1S(=O)(=O)c2c(n(oc2=O)C(=O)N3CCCCC3)C)Cl

Canonical_SMILES Clc1ccc(cc1)S(=O)(=O)c1c(=O)on(c1C)C(=O)N1CCCCC1

InChI 1/C16H17ClN2O5S/c1-11-14(25(22,23)13-7-5-12(17)6-8-13)15(20)24-19(11)16(21)18-9-3-2-4-10-18/h5-8H,2-4,9-10H2,1H3

InChI_3D 1S/C16H17ClN2O5S/c1-11-14(25(22,23)13-7-5-12(17)6-8-13)15(20)24-19(11)16(21)18-9-3-2-4-10-18/h5-8H,2-4,9-10H2,1H3

AuxInfo 1/0/N:16,11,12,13,3,4,1,2,14,15,8,6,5,7,9,10,25,18,17,19,20,21,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCNNOOOOOSClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s11;s11;s12;s13;s8;s8s10;s10s14s15;d9;d10;;;s9s17;s5s7d21d22;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:2.1741,7.3504,0;3.7592,6.6449,0;2.5829,8.2688,0;4.168,7.5632,0;2.7644,6.5431,0;3.5819,8.3798,0;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;3.2713,5.2229,0;1.4441,6.0362,0;1.7842,3.1027,0;2.3577,5.6296,0;3.9885,9.2934,0;1.677,7.2974,0;4.0525,6.24,0;2.2878,8.6724,0;4.6654,7.614,0;.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 CHEMBL108326

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108326.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108326.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108326.sdf

Formula	C₁₆H₁₇ClN₂O₅S
MW	384.83
InChIKey	PAAZPCFQODDKDI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.7086
PSA	97.97
MR	95.465
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.46632
PM7_Total_Energy_ev	-4485.73944
PM7_Electronic_Energy_ev	-33861.63404
PM7_Dipole_Debye	8.57233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.855
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	354.64
PM7_COSMO_Volue_cubic_ang	407.4
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	9.855
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-5.6195
PM7_Electronigativity_ev	5.6195
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	3.727869230315193
OPENEYE_Name	4-(4-chlorophenyl)sulfonyl-3-methyl-2-(piperidine-1-carbonyl)isoxazol-5-one
SMILES	c1cc(ccc1S(=O)(=O)c2c(n(oc2=O)C(=O)N3CCCCC3)C)Cl
Canonical_SMILES	Clc1ccc(cc1)S(=O)(=O)c1c(=O)on(c1C)C(=O)N1CCCCC1
InChI	1/C16H17ClN2O5S/c1-11-14(25(22,23)13-7-5-12(17)6-8-13)15(20)24-19(11)16(21)18-9-3-2-4-10-18/h5-8H,2-4,9-10H2,1H3
InChI_3D	1S/C16H17ClN2O5S/c1-11-14(25(22,23)13-7-5-12(17)6-8-13)15(20)24-19(11)16(21)18-9-3-2-4-10-18/h5-8H,2-4,9-10H2,1H3
AuxInfo	1/0/N:16,11,12,13,3,4,1,2,14,15,8,6,5,7,9,10,25,18,17,19,20,21,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCNNOOOOOSClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s11;s11;s12;s13;s8;s8s10;s10s14s15;d9;d10;;;s9s17;s5s7d21d22;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:2.1741,7.3504,0;3.7592,6.6449,0;2.5829,8.2688,0;4.168,7.5632,0;2.7644,6.5431,0;3.5819,8.3798,0;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;3.2713,5.2229,0;1.4441,6.0362,0;1.7842,3.1027,0;2.3577,5.6296,0;3.9885,9.2934,0;1.677,7.2974,0;4.0525,6.24,0;2.2878,8.6724,0;4.6654,7.614,0;.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	CHEMBL108326
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108326.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108326.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108326.sdf