CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195431 (2538154)

Formula C₁₆H₁₅N₃O₃S

MW 329.37

InChIKey GRNMDJLPDDZBNK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 3.535

PSA 93.32

MR 85.8917

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.71148

PM7_Total_Energy_ev -3786.97947

PM7_Electronic_Energy_ev -25350.1927

PM7_Dipole_Debye 4.01583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 341.92

PM7_COSMO_Volue_cubic_ang 366.82

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -5.146

PM7_Electronigativity_ev 5.146

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 3.1706556513409963

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

SMILES c1cc(ccc1COc2ccc(nc2)c3ccn[nH]3)S(=O)(=O)C

Canonical_SMILES CS(=O)(=O)c1ccc(cc1)COc1ccc(nc1)c1ccn[nH]1

InChI 1/C16H15N3O3S/c1-23(20,21)14-5-2-12(3-6-14)11-22-13-4-7-15(17-10-13)16-8-9-18-19-16/h2-10H,11H2,1H3,(H,18,19)/f/h19H

InChI_3D 1S/C16H15N3O3S/c1-23(20,21)14-5-2-12(3-6-14)11-22-13-4-7-15(17-10-13)16-8-9-18-19-16/h2-10H,11H2,1H3,(H,18,19)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,9,16,10,11,12,13,14,17,18,19,20,21,22,23/E:(2,3)(5,6)(20,21)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;;s1d2;s3d9;s4d5;s6;d7s13;;s10;s9d13;d8;s14s18;;;s11s16;s12s15d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s19;/rC:4.3302,.49,0;3.4648,1.9938,0;;5.2014,.9913,0;4.3361,2.4951,0;-.8675,.4975,0;-2.6482,1.589,0;-3.3184,2.3311,0;.8675,1.5027,0;3.4663,.9937,0;.8675,.4975,0;5.2088,1.9964,0;-.8675,1.5027,0;-1.735,2.0001,0;6.9423,2.9939,0;2.5995,.495,0;0,2.0104,0;-2.8248,3.2012,0;-1.8414,2.996,0;6.5743,1.6284,0;5.5768,3.3619,0;1.7328,-.0038,0;6.0756,2.4951,0;4.3287,-.01,0;3.0318,2.2438,0;0,-.5,0;5.6333,.7394,0;4.3354,2.9951,0;-1.3001,.2469,0;-2.7508,1.0996,0;-3.8155,2.2765,0;1.3012,1.7514,0;7.1917,2.5605,0;6.6929,3.4273,0;7.3757,3.2433,0;2.8489,.0616,0;2.3502,.9284,0;-1.4708,3.3316,0;

Duplicates CHEMBL5195431

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195431.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195431.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195431.sdf

Formula	C₁₆H₁₅N₃O₃S
MW	329.37
InChIKey	GRNMDJLPDDZBNK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	3.535
PSA	93.32
MR	85.8917
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.71148
PM7_Total_Energy_ev	-3786.97947
PM7_Electronic_Energy_ev	-25350.1927
PM7_Dipole_Debye	4.01583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	341.92
PM7_COSMO_Volue_cubic_ang	366.82
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-5.146
PM7_Electronigativity_ev	5.146
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	3.1706556513409963
OPENEYE_Name	5-[(4-methylsulfonylphenyl)methoxy]-2-(1~{H}-pyrazol-5-yl)pyridine
SMILES	c1cc(ccc1COc2ccc(nc2)c3ccn[nH]3)S(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)c1ccc(cc1)COc1ccc(nc1)c1ccn[nH]1
InChI	1/C16H15N3O3S/c1-23(20,21)14-5-2-12(3-6-14)11-22-13-4-7-15(17-10-13)16-8-9-18-19-16/h2-10H,11H2,1H3,(H,18,19)/f/h19H
InChI_3D	1S/C16H15N3O3S/c1-23(20,21)14-5-2-12(3-6-14)11-22-13-4-7-15(17-10-13)16-8-9-18-19-16/h2-10H,11H2,1H3,(H,18,19)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,9,16,10,11,12,13,14,17,18,19,20,21,22,23/E:(2,3)(5,6)(20,21)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;;s1d2;s3d9;s4d5;s6;d7s13;;s10;s9d13;d8;s14s18;;;s11s16;s12s15d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s19;/rC:4.3302,.49,0;3.4648,1.9938,0;;5.2014,.9913,0;4.3361,2.4951,0;-.8675,.4975,0;-2.6482,1.589,0;-3.3184,2.3311,0;.8675,1.5027,0;3.4663,.9937,0;.8675,.4975,0;5.2088,1.9964,0;-.8675,1.5027,0;-1.735,2.0001,0;6.9423,2.9939,0;2.5995,.495,0;0,2.0104,0;-2.8248,3.2012,0;-1.8414,2.996,0;6.5743,1.6284,0;5.5768,3.3619,0;1.7328,-.0038,0;6.0756,2.4951,0;4.3287,-.01,0;3.0318,2.2438,0;0,-.5,0;5.6333,.7394,0;4.3354,2.9951,0;-1.3001,.2469,0;-2.7508,1.0996,0;-3.8155,2.2765,0;1.3012,1.7514,0;7.1917,2.5605,0;6.6929,3.4273,0;7.3757,3.2433,0;2.8489,.0616,0;2.3502,.9284,0;-1.4708,3.3316,0;
Duplicates	CHEMBL5195431
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195431.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195431.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195431.sdf