CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198797 (2541733)

Formula C₂₀H₂₇N₃O₃S₂

MW 421.57

InChIKey MJLNGNOEHXUILR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

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 2.74

logP 4.1835

PSA 98.11

MR 115.833

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.068

PM7_Total_Energy_ev -4618.80117

PM7_Electronic_Energy_ev -38175.08145

PM7_Dipole_Debye 8.32418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.199

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 422.35

PM7_COSMO_Volue_cubic_ang 486.48

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 8.199

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -4.286

PM7_Electronigativity_ev 4.286

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 2.3472777919754666

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

SMILES c1cc(cc2c1OCC2)S(=O)(=O)N3CCC(CC3)CSc4nc(c(n4C)C)C

Canonical_SMILES Cc1c(C)nc(n1C)SCC1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CCO2

InChI 1/C20H27N3O3S2/c1-14-15(2)22(3)20(21-14)27-13-16-6-9-23(10-7-16)28(24,25)18-4-5-19-17(12-18)8-11-26-19/h4-5,12,16H,6-11,13H2,1-3H3

InChI_3D 1S/C20H27N3O3S2/c1-14-15(2)22(3)20(21-14)27-13-16-6-9-23(10-7-16)28(24,25)18-4-5-19-17(12-18)8-11-26-19/h4-5,12,16H,6-11,13H2,1-3H3

AuxInfo 1/0/N:17,18,19,2,1,11,12,10,13,14,15,3,20,7,8,16,4,6,5,9,21,22,23,24,25,26,27,28/E:(6,7)(9,10)(24,25)/CRV:28.6/rA:55nCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;d7;;s4;;;s11;s12;s10;s11s12;s7;s8;;s16;s7d9;s8s9s19;s13s14;;;s5s15;s9s20;s6s23d24d25;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:-.8748,5.5203,0;-.8703,4.5146,0;.8658,4.512,0;.8712,5.512,0;-.0001,6.0167,0;0,4.0104,0;.3019,-4.5745,0;1.2867,-4.4005,0;.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;;-.1373,-5.4728,0;2.0042,-5.097,0;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;.3569,-1.9837,0;0,3.0104,0;-1.3075,5.7709,0;-1.303,4.2639,0;1.2984,4.2611,0;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;-.321,-.3833,0;-.5865,-5.2532,0;.3119,-5.6924,0;-.357,-5.922,0;1.6559,-5.4558,0;2.3524,-4.7383,0;2.3629,-5.4453,0;2.5493,-3.387,0;2.0832,-2.5023,0;2.7587,-2.7116,0;1.4446,-1.725,0;1.5069,-1.0206,0;

Duplicates CHEMBL5198797

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198797.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198797.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198797.sdf

Formula	C₂₀H₂₇N₃O₃S₂
MW	421.57
InChIKey	MJLNGNOEHXUILR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
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	2.74
logP	4.1835
PSA	98.11
MR	115.833
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.068
PM7_Total_Energy_ev	-4618.80117
PM7_Electronic_Energy_ev	-38175.08145
PM7_Dipole_Debye	8.32418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.199
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	422.35
PM7_COSMO_Volue_cubic_ang	486.48
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	8.199
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-4.286
PM7_Electronigativity_ev	4.286
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	2.3472777919754666
OPENEYE_Name	1-(2,3-dihydrobenzofuran-5-ylsulfonyl)-4-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]piperidine
SMILES	c1cc(cc2c1OCC2)S(=O)(=O)N3CCC(CC3)CSc4nc(c(n4C)C)C
Canonical_SMILES	Cc1c(C)nc(n1C)SCC1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CCO2
InChI	1/C20H27N3O3S2/c1-14-15(2)22(3)20(21-14)27-13-16-6-9-23(10-7-16)28(24,25)18-4-5-19-17(12-18)8-11-26-19/h4-5,12,16H,6-11,13H2,1-3H3
InChI_3D	1S/C20H27N3O3S2/c1-14-15(2)22(3)20(21-14)27-13-16-6-9-23(10-7-16)28(24,25)18-4-5-19-17(12-18)8-11-26-19/h4-5,12,16H,6-11,13H2,1-3H3
AuxInfo	1/0/N:17,18,19,2,1,11,12,10,13,14,15,3,20,7,8,16,4,6,5,9,21,22,23,24,25,26,27,28/E:(6,7)(9,10)(24,25)/CRV:28.6/rA:55nCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;d7;;s4;;;s11;s12;s10;s11s12;s7;s8;;s16;s7d9;s8s9s19;s13s14;;;s5s15;s9s20;s6s23d24d25;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:-.8748,5.5203,0;-.8703,4.5146,0;.8658,4.512,0;.8712,5.512,0;-.0001,6.0167,0;0,4.0104,0;.3019,-4.5745,0;1.2867,-4.4005,0;.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;;-.1373,-5.4728,0;2.0042,-5.097,0;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;.3569,-1.9837,0;0,3.0104,0;-1.3075,5.7709,0;-1.303,4.2639,0;1.2984,4.2611,0;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;-.321,-.3833,0;-.5865,-5.2532,0;.3119,-5.6924,0;-.357,-5.922,0;1.6559,-5.4558,0;2.3524,-4.7383,0;2.3629,-5.4453,0;2.5493,-3.387,0;2.0832,-2.5023,0;2.7587,-2.7116,0;1.4446,-1.725,0;1.5069,-1.0206,0;
Duplicates	CHEMBL5198797
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198797.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198797.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198797.sdf