CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196917 (2539766)

Formula C₁₈H₂₂FN₃O₃S₂

MW 411.51

InChIKey QSUNNHAGSZHBJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.6588

PSA 98.11

MR 105.99

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.26057

PM7_Total_Energy_ev -4770.86727

PM7_Electronic_Energy_ev -37233.52843

PM7_Dipole_Debye 7.13242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 390.58

PM7_COSMO_Volue_cubic_ang 452.04

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 2.4614702410231186

OPENEYE_Name 1-(2,3-dihydrobenzofuran-5-ylsulfonyl)-4-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine

SMILES c1cc(cc2c1OCC2)S(=O)(=O)N3CCC(CC3)(CSc4nccn4C)F

Canonical_SMILES Cn1ccnc1SCC1(F)CCN(CC1)S(=O)(=O)c1ccc2c(c1)CCO2

InChI 1/C18H22FN3O3S2/c1-21-10-7-20-17(21)26-13-18(19)5-8-22(9-6-18)27(23,24)15-2-3-16-14(12-15)4-11-25-16/h2-3,7,10,12H,4-6,8-9,11,13H2,1H3

InChI_3D 1S/C18H22FN3O3S2/c1-21-10-7-20-17(21)26-13-18(19)5-8-22(9-6-18)27(23,24)15-2-3-16-14(12-15)4-11-25-16/h2-3,7,10,12H,4-6,8-9,11,13H2,1H3

AuxInfo 1/0/N:17,2,1,10,11,12,4,13,14,5,15,3,18,6,8,7,9,16,25,19,20,21,22,23,24,26,27/E:(5,6)(8,9)(23,24)/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCNNNOOOFSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s3;s1d6;s2d3;;s6;;;s11;s12;s10;s11s12;;s16;s4d9;s5s9s17;s13s14;;;s7s15;s16;s9s18;s8s21d22d23;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;/rC:-.8748,5.5203,0;-.8703,4.5146,0;.8658,4.512,0;.3019,-4.5745,0;1.2867,-4.4005,0;.8712,5.512,0;-.0001,6.0167,0;0,4.0104,0;.5296,-2.9687,0;1.6207,6.1847,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2124,7.1054,0;;2.3163,-2.9447,0;1.1236,-1.3417,0;-.1662,-3.6892,0;1.4316,-3.4107,0;0,2.0104,0;1,3.0104,0;-1,3.0104,0;.2108,7.0014,0;-.642,-.7667,0;.3569,-1.9837,0;0,3.0104,0;-1.3075,5.7709,0;-1.303,4.2639,0;1.2984,4.2611,0;.0823,-5.0236,0;1.6454,-4.7487,0;2.0541,6.4341,0;1.914,5.7798,0;-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;1.1091,7.5946,0;1.6881,7.2592,0;2.5493,-3.387,0;2.0832,-2.5023,0;2.7587,-2.7116,0;1.5069,-1.0206,0;1.4446,-1.725,0;

Duplicates CHEMBL5196917

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196917.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196917.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196917.sdf

Formula	C₁₈H₂₂FN₃O₃S₂
MW	411.51
InChIKey	QSUNNHAGSZHBJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.6588
PSA	98.11
MR	105.99
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.26057
PM7_Total_Energy_ev	-4770.86727
PM7_Electronic_Energy_ev	-37233.52843
PM7_Dipole_Debye	7.13242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	390.58
PM7_COSMO_Volue_cubic_ang	452.04
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	2.4614702410231186
OPENEYE_Name	1-(2,3-dihydrobenzofuran-5-ylsulfonyl)-4-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine
SMILES	c1cc(cc2c1OCC2)S(=O)(=O)N3CCC(CC3)(CSc4nccn4C)F
Canonical_SMILES	Cn1ccnc1SCC1(F)CCN(CC1)S(=O)(=O)c1ccc2c(c1)CCO2
InChI	1/C18H22FN3O3S2/c1-21-10-7-20-17(21)26-13-18(19)5-8-22(9-6-18)27(23,24)15-2-3-16-14(12-15)4-11-25-16/h2-3,7,10,12H,4-6,8-9,11,13H2,1H3
InChI_3D	1S/C18H22FN3O3S2/c1-21-10-7-20-17(21)26-13-18(19)5-8-22(9-6-18)27(23,24)15-2-3-16-14(12-15)4-11-25-16/h2-3,7,10,12H,4-6,8-9,11,13H2,1H3
AuxInfo	1/0/N:17,2,1,10,11,12,4,13,14,5,15,3,18,6,8,7,9,16,25,19,20,21,22,23,24,26,27/E:(5,6)(8,9)(23,24)/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCNNNOOOFSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s3;s1d6;s2d3;;s6;;;s11;s12;s10;s11s12;;s16;s4d9;s5s9s17;s13s14;;;s7s15;s16;s9s18;s8s21d22d23;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;/rC:-.8748,5.5203,0;-.8703,4.5146,0;.8658,4.512,0;.3019,-4.5745,0;1.2867,-4.4005,0;.8712,5.512,0;-.0001,6.0167,0;0,4.0104,0;.5296,-2.9687,0;1.6207,6.1847,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2124,7.1054,0;;2.3163,-2.9447,0;1.1236,-1.3417,0;-.1662,-3.6892,0;1.4316,-3.4107,0;0,2.0104,0;1,3.0104,0;-1,3.0104,0;.2108,7.0014,0;-.642,-.7667,0;.3569,-1.9837,0;0,3.0104,0;-1.3075,5.7709,0;-1.303,4.2639,0;1.2984,4.2611,0;.0823,-5.0236,0;1.6454,-4.7487,0;2.0541,6.4341,0;1.914,5.7798,0;-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;1.1091,7.5946,0;1.6881,7.2592,0;2.5493,-3.387,0;2.0832,-2.5023,0;2.7587,-2.7116,0;1.5069,-1.0206,0;1.4446,-1.725,0;
Duplicates	CHEMBL5196917
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196917.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196917.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196917.sdf