CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195609 (2538346)

Formula C₁₅H₂₀N₄O₃S

MW 336.41

InChIKey WYCCWOMXNFAYQP-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 0

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 -39.75312

PM7_Total_Energy_ev -3918.3851

PM7_Electronic_Energy_ev -27834.82885

PM7_Dipole_Debye 6.74529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 348.07

PM7_COSMO_Volue_cubic_ang 382.39

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -5.004

PM7_Electronigativity_ev 5.004

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 2.9514398868458276

OPENEYE_Name 5-[(1-methylsulfonyl-4-piperidyl)methoxy]-2-(1~{H}-pyrazol-5-yl)pyridine

SMILES c1cc(ncc1OCC2CCN(CC2)S(=O)(=O)C)c3ccn[nH]3

Canonical_SMILES CS(=O)(=O)N1CCC(CC1)COc1ccc(nc1)c1ccn[nH]1

InChI 1/C15H20N4O3S/c1-23(20,21)19-8-5-12(6-9-19)11-22-13-2-3-14(16-10-13)15-4-7-17-18-15/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,17,18)/f/h18H

InChI_3D 1S/C15H20N4O3S/c1-23(20,21)19-8-5-12(6-9-19)11-22-13-2-3-14(16-10-13)15-4-7-17-18-15/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,17,18)

AuxInfo 1/1/N:14,1,2,3,9,10,4,11,12,5,15,13,6,7,8,16,17,18,19,20,21,22,23/E:(5,6)(8,9)(20,21)/F:m/E:m/CRV:23.6/rA:43nCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s2;d3s7;;;s9;s10;s9s10;;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;4.7573,2.1354,0;4.4552,.4269,0;5.7472,1.9604,0;5.4451,.2519,0;4.1164,1.3678,0;8.0655,.6695,0;2.5995,.495,0;0,2.0104,0;-2.8248,3.2012,0;-1.8414,2.996,0;6.096,1.0177,0;6.9066,-.1411,0;7.2549,1.8283,0;1.7328,-.0038,0;7.0808,.8436,0;0,-.5,0;-1.3001,.2469,0;-2.7508,1.0996,0;-3.8155,2.2765,0;1.3012,1.7514,0;4.3239,2.3848,0;4.9281,2.6053,0;4.4545,-.0731,0;3.9626,.3413,0;5.7464,2.4604,0;6.2393,2.0489,0;5.877,0,0;5.2729,-.2175,0;3.7948,1.7507,0;8.1526,1.1618,0;7.9784,.1771,0;8.5579,.5824,0;2.8489,.0616,0;2.3502,.9284,0;-1.4708,3.3316,0;

Duplicates CHEMBL5195609

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195609.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195609.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195609.sdf

Formula	C₁₅H₂₀N₄O₃S
MW	336.41
InChIKey	WYCCWOMXNFAYQP-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	0
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	-39.75312
PM7_Total_Energy_ev	-3918.3851
PM7_Electronic_Energy_ev	-27834.82885
PM7_Dipole_Debye	6.74529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	348.07
PM7_COSMO_Volue_cubic_ang	382.39
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-5.004
PM7_Electronigativity_ev	5.004
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	2.9514398868458276
OPENEYE_Name	5-[(1-methylsulfonyl-4-piperidyl)methoxy]-2-(1~{H}-pyrazol-5-yl)pyridine
SMILES	c1cc(ncc1OCC2CCN(CC2)S(=O)(=O)C)c3ccn[nH]3
Canonical_SMILES	CS(=O)(=O)N1CCC(CC1)COc1ccc(nc1)c1ccn[nH]1
InChI	1/C15H20N4O3S/c1-23(20,21)19-8-5-12(6-9-19)11-22-13-2-3-14(16-10-13)15-4-7-17-18-15/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,17,18)/f/h18H
InChI_3D	1S/C15H20N4O3S/c1-23(20,21)19-8-5-12(6-9-19)11-22-13-2-3-14(16-10-13)15-4-7-17-18-15/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,17,18)
AuxInfo	1/1/N:14,1,2,3,9,10,4,11,12,5,15,13,6,7,8,16,17,18,19,20,21,22,23/E:(5,6)(8,9)(20,21)/F:m/E:m/CRV:23.6/rA:43nCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s2;d3s7;;;s9;s10;s9s10;;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;4.7573,2.1354,0;4.4552,.4269,0;5.7472,1.9604,0;5.4451,.2519,0;4.1164,1.3678,0;8.0655,.6695,0;2.5995,.495,0;0,2.0104,0;-2.8248,3.2012,0;-1.8414,2.996,0;6.096,1.0177,0;6.9066,-.1411,0;7.2549,1.8283,0;1.7328,-.0038,0;7.0808,.8436,0;0,-.5,0;-1.3001,.2469,0;-2.7508,1.0996,0;-3.8155,2.2765,0;1.3012,1.7514,0;4.3239,2.3848,0;4.9281,2.6053,0;4.4545,-.0731,0;3.9626,.3413,0;5.7464,2.4604,0;6.2393,2.0489,0;5.877,0,0;5.2729,-.2175,0;3.7948,1.7507,0;8.1526,1.1618,0;7.9784,.1771,0;8.5579,.5824,0;2.8489,.0616,0;2.3502,.9284,0;-1.4708,3.3316,0;
Duplicates	CHEMBL5195609
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195609.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195609.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195609.sdf