CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105327_p0 (5525)

Formula C₁₄H₂₀N₄O₂S

MW 308.4

InChIKey OWQAKCJQWBWSAP-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 2.8353

PSA 86.47

MR 88.0614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.28622

PM7_Total_Energy_ev -3501.2615

PM7_Electronic_Energy_ev -26725.59959

PM7_Dipole_Debye 7.7154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 303.22

PM7_COSMO_Volue_cubic_ang 360.28

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 2.748615919677704

OPENEYE_Name ~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]methanesulfonamide

SMILES c1cc(nc2c1[nH]cc2C3CCN(CC3)C)NS(=O)(=O)C

Canonical_SMILES CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NS(=O)(=O)C

InChI 1/C14H20N4O2S/c1-18-7-5-10(6-8-18)11-9-15-12-3-4-13(16-14(11)12)17-21(2,19)20/h3-4,9-10,15H,5-8H2,1-2H3,(H,16,17)/f/h17H

InChI_3D 1S/C14H20N4O2S/c1-18-7-5-10(6-8-18)11-9-15-12-3-4-13(16-14(11)12)17-21(2,19)20/h3-4,9-10,15H,5-8H2,1-2H3,(H,16,17)

AuxInfo 1/1/N:13,14,1,2,8,9,10,11,3,12,4,6,7,5,16,15,18,17,19,20,21/E:(5,6)(7,8)(19,20)/F:m/E:m/CRV:21.6/rA:41nCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;s8;s9;s4s8s9;;;s5d7;s3s6;s10s11s13;s7;;;s14s18d19d20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s16;s18;/rC:.868,.5079,0;;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;1.8776,-5.0617,0;-1.8639,-2.5084,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;.1361,-2.5056,0;-.8625,-3.507,0;-.8639,-2.507,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;-1.8632,-3.0084,0;-1.8646,-2.0084,0;-2.3639,-2.5091,0;2.8483,.7865,0;-1.2987,-1.2576,0;

Duplicates CHEMBL105327_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105327_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105327_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105327_p0.sdf

Formula	C₁₄H₂₀N₄O₂S
MW	308.4
InChIKey	OWQAKCJQWBWSAP-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	2.8353
PSA	86.47
MR	88.0614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.28622
PM7_Total_Energy_ev	-3501.2615
PM7_Electronic_Energy_ev	-26725.59959
PM7_Dipole_Debye	7.7154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	303.22
PM7_COSMO_Volue_cubic_ang	360.28
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	2.748615919677704
OPENEYE_Name	~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]methanesulfonamide
SMILES	c1cc(nc2c1[nH]cc2C3CCN(CC3)C)NS(=O)(=O)C
Canonical_SMILES	CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NS(=O)(=O)C
InChI	1/C14H20N4O2S/c1-18-7-5-10(6-8-18)11-9-15-12-3-4-13(16-14(11)12)17-21(2,19)20/h3-4,9-10,15H,5-8H2,1-2H3,(H,16,17)/f/h17H
InChI_3D	1S/C14H20N4O2S/c1-18-7-5-10(6-8-18)11-9-15-12-3-4-13(16-14(11)12)17-21(2,19)20/h3-4,9-10,15H,5-8H2,1-2H3,(H,16,17)
AuxInfo	1/1/N:13,14,1,2,8,9,10,11,3,12,4,6,7,5,16,15,18,17,19,20,21/E:(5,6)(7,8)(19,20)/F:m/E:m/CRV:21.6/rA:41nCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;s8;s9;s4s8s9;;;s5d7;s3s6;s10s11s13;s7;;;s14s18d19d20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s16;s18;/rC:.868,.5079,0;;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;1.8776,-5.0617,0;-1.8639,-2.5084,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;.1361,-2.5056,0;-.8625,-3.507,0;-.8639,-2.507,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;-1.8632,-3.0084,0;-1.8646,-2.0084,0;-2.3639,-2.5091,0;2.8483,.7865,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL105327_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105327_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105327_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105327_p0.sdf