CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108325 (8883)

Formula C₁₆H₂₄N₂O₃S

MW 324.44

InChIKey BYLUYHAOVDDZTL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 3

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 2.47

logP 2.9982

PSA 80.75

MR 92.995

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.40846

PM7_Total_Energy_ev -3723.6055

PM7_Electronic_Energy_ev -29129.08746

PM7_Dipole_Debye 5.1707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.247

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 337.14

PM7_COSMO_Volue_cubic_ang 388.85

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 8.247

PM7_Energy_Gap_ev 7.517

PM7_Global_Hardness_ev 3.7585

PM7_Global_Softness_ev 0.26606358919781825

PM7_Chemical_Potential_ev -4.4885

PM7_Electronigativity_ev 4.4885

PM7_Back_Donation_Energy_ev -0.939625

PM7_Electrophilicity_ev 2.6801426433417586

OPENEYE_Name 3-methyl-2-(4-methylpiperidine-1-carbonyl)-4-tetrahydrothiopyran-4-yl-isoxazol-5-one

SMILES c1(c(n(oc1=O)C(=O)N2CCC(CC2)C)C)C3CCSCC3

Canonical_SMILES CC1CCN(CC1)C(=O)n1oc(=O)c(c1C)C1CCSCC1

InChI 1/C16H24N2O3S/c1-11-3-7-17(8-4-11)16(20)18-12(2)14(15(19)21-18)13-5-9-22-10-6-13/h11,13H,3-10H2,1-2H3

InChI_3D 1S/C16H24N2O3S/c1-11-3-7-17(8-4-11)16(20)18-12(2)14(15(19)21-18)13-5-9-22-10-6-13/h11,13H,3-10H2,1-2H3

AuxInfo 1/0/N:16,15,5,6,7,8,9,10,11,12,14,2,13,1,3,4,18,17,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s5;s6;s7;s8;s1s7s8;s5s6;s2;s14;s2s4;s4s9s10;d3;d4;s3s17;s11s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;2.7285,7.3126,0;3.4907,5.754,0;-.8675,1.5027,0;.8675,1.5027,0;3.6315,7.7542,0;4.3937,6.1956,0;2.6627,6.3147,0;;.2284,5.1754,0;1.1236,-1.3417,0;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;1.7842,3.1027,0;4.4687,7.198,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.2314,7.2589,0;2.5897,7.793,0;3.7847,5.3495,0;3.1431,5.3946,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.3364,8.1578,0;3.977,8.1156,0;4.8911,6.2464,0;4.5311,5.7149,0;2.1773,6.4347,0;-.321,-.3833,0;-.106,4.8037,0;-.1432,5.5099,0;.5629,5.547,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;

Duplicates CHEMBL108325

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108325.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108325.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108325.sdf

Formula	C₁₆H₂₄N₂O₃S
MW	324.44
InChIKey	BYLUYHAOVDDZTL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	3
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	2.47
logP	2.9982
PSA	80.75
MR	92.995
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.40846
PM7_Total_Energy_ev	-3723.6055
PM7_Electronic_Energy_ev	-29129.08746
PM7_Dipole_Debye	5.1707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.247
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	337.14
PM7_COSMO_Volue_cubic_ang	388.85
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	8.247
PM7_Energy_Gap_ev	7.517
PM7_Global_Hardness_ev	3.7585
PM7_Global_Softness_ev	0.26606358919781825
PM7_Chemical_Potential_ev	-4.4885
PM7_Electronigativity_ev	4.4885
PM7_Back_Donation_Energy_ev	-0.939625
PM7_Electrophilicity_ev	2.6801426433417586
OPENEYE_Name	3-methyl-2-(4-methylpiperidine-1-carbonyl)-4-tetrahydrothiopyran-4-yl-isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCC(CC2)C)C)C3CCSCC3
Canonical_SMILES	CC1CCN(CC1)C(=O)n1oc(=O)c(c1C)C1CCSCC1
InChI	1/C16H24N2O3S/c1-11-3-7-17(8-4-11)16(20)18-12(2)14(15(19)21-18)13-5-9-22-10-6-13/h11,13H,3-10H2,1-2H3
InChI_3D	1S/C16H24N2O3S/c1-11-3-7-17(8-4-11)16(20)18-12(2)14(15(19)21-18)13-5-9-22-10-6-13/h11,13H,3-10H2,1-2H3
AuxInfo	1/0/N:16,15,5,6,7,8,9,10,11,12,14,2,13,1,3,4,18,17,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s5;s6;s7;s8;s1s7s8;s5s6;s2;s14;s2s4;s4s9s10;d3;d4;s3s17;s11s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;2.7285,7.3126,0;3.4907,5.754,0;-.8675,1.5027,0;.8675,1.5027,0;3.6315,7.7542,0;4.3937,6.1956,0;2.6627,6.3147,0;;.2284,5.1754,0;1.1236,-1.3417,0;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;1.7842,3.1027,0;4.4687,7.198,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.2314,7.2589,0;2.5897,7.793,0;3.7847,5.3495,0;3.1431,5.3946,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.3364,8.1578,0;3.977,8.1156,0;4.8911,6.2464,0;4.5311,5.7149,0;2.1773,6.4347,0;-.321,-.3833,0;-.106,4.8037,0;-.1432,5.5099,0;.5629,5.547,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;
Duplicates	CHEMBL108325
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108325.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108325.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108325.sdf