CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189943 (2532085)

Formula C₁₅H₂₀N₄O₃S

MW 336.41

InChIKey UECNDNPLSBOMTF-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 2.5408

PSA 96.56

MR 90.8137

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.33368

PM7_Total_Energy_ev -3918.36097

PM7_Electronic_Energy_ev -28021.495

PM7_Dipole_Debye 5.57811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 347.74

PM7_COSMO_Volue_cubic_ang 382.49

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 2.960400966753124

OPENEYE_Name 5-[[(1~{R},3~{S})-1-methylsulfonyl-3-piperidyl]methoxy]-2-(1~{H}-pyrazol-5-yl)pyridine

SMILES c1cc(ncc1OCC2CCCN(C2)S(=O)(=O)C)c3ccn[nH]3

Canonical_SMILES CS(=O)(=O)N1CCC[C@@H](C1)COc1ccc(nc1)c1ccn[nH]1

InChI 1/C15H20N4O3S/c1-23(20,21)19-8-2-3-12(10-19)11-22-13-4-5-14(16-9-13)15-6-7-17-18-15/h4-7,9,12H,2-3,8,10-11H2,1H3,(H,17,18)/f/h18H

InChI_3D 1S/C15H20N4O3S/c1-23(20,21)19-8-2-3-12(10-19)11-22-13-4-5-14(16-9-13)15-6-7-17-18-15/h4-7,9,12H,2-3,8,10-11H2,1H3,(H,17,18)/t12-/m0/s1

AuxInfo 1/1/N:14,9,10,1,2,3,4,11,5,12,15,13,6,7,8,16,17,18,19,20,21,22,23/E:(20,21)/F:m/E:m/CRV:23.6/rA:43cCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s2;d3s7;;s9;s9;;s10s12;;s13;s5d7;d4;s8s17;s11s12;;;s6s15;s14s19d20d21;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s18;/rC:;-.8675,.4975,0;-2.6482,1.589,0;-3.3184,2.3311,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;1.4267,-4.4622,0;2.0677,-3.6946,0;.4369,-4.2872,0;.739,-2.5787,0;1.7288,-2.7538,0;-1.8815,-2.9963,0;1.7313,-1.0038,0;0,2.0104,0;-2.8248,3.2012,0;-1.8414,2.996,0;.088,-3.3446,0;-.7226,-2.1857,0;-1.0709,-4.1552,0;1.7328,-.0038,0;-.8968,-3.1704,0;0,-.5,0;-1.3001,.2469,0;-2.7508,1.0996,0;-3.8155,2.2765,0;1.3012,1.7514,0;1.8601,-4.7116,0;1.2559,-4.9322,0;2.501,-3.4453,0;2.3892,-4.0775,0;.4376,-4.7872,0;-.0552,-4.3757,0;.3071,-2.3268,0;.9111,-2.1093,0;2.2214,-2.6681,0;-1.9685,-3.4887,0;-1.7944,-2.504,0;-2.3738,-2.9093,0;1.2313,-1.003,0;2.2313,-1.0045,0;-1.4708,3.3316,0;

Duplicates CHEMBL5189943;CHEMBL5199278

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189943.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189943.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189943.sdf

Formula	C₁₅H₂₀N₄O₃S
MW	336.41
InChIKey	UECNDNPLSBOMTF-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	2.5408
PSA	96.56
MR	90.8137
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.33368
PM7_Total_Energy_ev	-3918.36097
PM7_Electronic_Energy_ev	-28021.495
PM7_Dipole_Debye	5.57811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	347.74
PM7_COSMO_Volue_cubic_ang	382.49
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	2.960400966753124
OPENEYE_Name	5-[[(1~{R},3~{S})-1-methylsulfonyl-3-piperidyl]methoxy]-2-(1~{H}-pyrazol-5-yl)pyridine
SMILES	c1cc(ncc1OCC2CCCN(C2)S(=O)(=O)C)c3ccn[nH]3
Canonical_SMILES	CS(=O)(=O)N1CCC[C@@H](C1)COc1ccc(nc1)c1ccn[nH]1
InChI	1/C15H20N4O3S/c1-23(20,21)19-8-2-3-12(10-19)11-22-13-4-5-14(16-9-13)15-6-7-17-18-15/h4-7,9,12H,2-3,8,10-11H2,1H3,(H,17,18)/f/h18H
InChI_3D	1S/C15H20N4O3S/c1-23(20,21)19-8-2-3-12(10-19)11-22-13-4-5-14(16-9-13)15-6-7-17-18-15/h4-7,9,12H,2-3,8,10-11H2,1H3,(H,17,18)/t12-/m0/s1
AuxInfo	1/1/N:14,9,10,1,2,3,4,11,5,12,15,13,6,7,8,16,17,18,19,20,21,22,23/E:(20,21)/F:m/E:m/CRV:23.6/rA:43cCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s2;d3s7;;s9;s9;;s10s12;;s13;s5d7;d4;s8s17;s11s12;;;s6s15;s14s19d20d21;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s18;/rC:;-.8675,.4975,0;-2.6482,1.589,0;-3.3184,2.3311,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;1.4267,-4.4622,0;2.0677,-3.6946,0;.4369,-4.2872,0;.739,-2.5787,0;1.7288,-2.7538,0;-1.8815,-2.9963,0;1.7313,-1.0038,0;0,2.0104,0;-2.8248,3.2012,0;-1.8414,2.996,0;.088,-3.3446,0;-.7226,-2.1857,0;-1.0709,-4.1552,0;1.7328,-.0038,0;-.8968,-3.1704,0;0,-.5,0;-1.3001,.2469,0;-2.7508,1.0996,0;-3.8155,2.2765,0;1.3012,1.7514,0;1.8601,-4.7116,0;1.2559,-4.9322,0;2.501,-3.4453,0;2.3892,-4.0775,0;.4376,-4.7872,0;-.0552,-4.3757,0;.3071,-2.3268,0;.9111,-2.1093,0;2.2214,-2.6681,0;-1.9685,-3.4887,0;-1.7944,-2.504,0;-2.3738,-2.9093,0;1.2313,-1.003,0;2.2313,-1.0045,0;-1.4708,3.3316,0;
Duplicates	CHEMBL5189943;CHEMBL5199278
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189943.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189943.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189943.sdf