CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188042 (2529982)

Formula C₁₉H₂₅N₃O₃S₂

MW 407.54

InChIKey NRQBWJILECLRIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

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 2.8

logP 3.9552

PSA 98.11

MR 110.708

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.70195

PM7_Total_Energy_ev -4468.40051

PM7_Electronic_Energy_ev -37048.72418

PM7_Dipole_Debye 7.1458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 396.84

PM7_COSMO_Volue_cubic_ang 468.92

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -4.4255

PM7_Electronigativity_ev 4.4255

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 2.4080966740440184

OPENEYE_Name (1~{S},2~{S},4~{S})-1-(2,3-dihydrobenzofuran-5-ylsulfonyl)-2-methyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine

SMILES c1cc(cc2c1OCC2)S(=O)(=O)N3CCC(CC3C)CSc4nccn4C

Canonical_SMILES C[C@H]1C[C@H](CCN1S(=O)(=O)c1ccc2c(c1)CCO2)CSc1nccn1C

InChI 1/C19H25N3O3S2/c1-14-11-15(13-26-19-20-7-9-21(19)2)5-8-22(14)27(23,24)17-3-4-18-16(12-17)6-10-25-18/h3-4,7,9,12,14-15H,5-6,8,10-11,13H2,1-2H3

InChI_3D 1S/C19H25N3O3S2/c1-14-11-15(13-26-19-20-7-9-21(19)2)5-8-22(14)27(23,24)17-3-4-18-16(12-17)6-10-25-18/h3-4,7,9,12,14-15H,5-6,8,10-11,13H2,1-2H3/t14-,15-/m0/s1

AuxInfo 1/0/N:17,18,2,1,11,10,4,13,5,14,12,3,19,16,15,6,8,7,9,20,21,22,23,24,25,26,27/E:(23,24)/CRV:27.6/rA:52cCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s3;s1d6;s2d3;;s6;;;s11;s10;s11s12;s12;s16;;s15;s4d9;s5s9s18;s13s16;;;s7s14;s9s19;s8s22d23d24;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;/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;1.2124,7.1054,0;;.8675,1.5027,0;2.5903,1.1954,0;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;.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;1.1091,7.5946,0;1.6881,7.2592,0;-.321,-.3833,0;1.0404,1.9719,0;2.5025,.7032,0;2.6781,1.6877,0;3.0825,1.1076,0;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 CHEMBL5188042

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188042.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188042.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188042.sdf

Formula	C₁₉H₂₅N₃O₃S₂
MW	407.54
InChIKey	NRQBWJILECLRIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
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	2.8
logP	3.9552
PSA	98.11
MR	110.708
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.70195
PM7_Total_Energy_ev	-4468.40051
PM7_Electronic_Energy_ev	-37048.72418
PM7_Dipole_Debye	7.1458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	396.84
PM7_COSMO_Volue_cubic_ang	468.92
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-4.4255
PM7_Electronigativity_ev	4.4255
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	2.4080966740440184
OPENEYE_Name	(1~{S},2~{S},4~{S})-1-(2,3-dihydrobenzofuran-5-ylsulfonyl)-2-methyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine
SMILES	c1cc(cc2c1OCC2)S(=O)(=O)N3CCC(CC3C)CSc4nccn4C
Canonical_SMILES	C[C@H]1C[C@H](CCN1S(=O)(=O)c1ccc2c(c1)CCO2)CSc1nccn1C
InChI	1/C19H25N3O3S2/c1-14-11-15(13-26-19-20-7-9-21(19)2)5-8-22(14)27(23,24)17-3-4-18-16(12-17)6-10-25-18/h3-4,7,9,12,14-15H,5-6,8,10-11,13H2,1-2H3
InChI_3D	1S/C19H25N3O3S2/c1-14-11-15(13-26-19-20-7-9-21(19)2)5-8-22(14)27(23,24)17-3-4-18-16(12-17)6-10-25-18/h3-4,7,9,12,14-15H,5-6,8,10-11,13H2,1-2H3/t14-,15-/m0/s1
AuxInfo	1/0/N:17,18,2,1,11,10,4,13,5,14,12,3,19,16,15,6,8,7,9,20,21,22,23,24,25,26,27/E:(23,24)/CRV:27.6/rA:52cCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s3;s1d6;s2d3;;s6;;;s11;s10;s11s12;s12;s16;;s15;s4d9;s5s9s18;s13s16;;;s7s14;s9s19;s8s22d23d24;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;/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;1.2124,7.1054,0;;.8675,1.5027,0;2.5903,1.1954,0;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;.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;1.1091,7.5946,0;1.6881,7.2592,0;-.321,-.3833,0;1.0404,1.9719,0;2.5025,.7032,0;2.6781,1.6877,0;3.0825,1.1076,0;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	CHEMBL5188042
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188042.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188042.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188042.sdf