CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104753_p0 (4947)

Formula C₁₈H₂₀N₄OS

MW 340.44

InChIKey MFHQYQOIPCWNJA-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.6968

PSA 89.26

MR 101.883

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.34825

PM7_Total_Energy_ev -3696.75304

PM7_Electronic_Energy_ev -28798.18821

PM7_Dipole_Debye 3.18966

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.425

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 356.91

PM7_COSMO_Volue_cubic_ang 401.17

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 8.425

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 2.796988185875558

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

SMILES c1cc(nc2c1[nH]cc2C3CCN(CC3)C)NC(=O)c4ccsc4

Canonical_SMILES CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1cscc1

InChI 1/C18H20N4OS/c1-22-7-4-12(5-8-22)14-10-19-15-2-3-16(20-17(14)15)21-18(23)13-6-9-24-11-13/h2-3,6,9-12,19H,4-5,7-8H2,1H3,(H,20,21,23)/f/h21H

InChI_3D 1S/C18H20N4OS/c1-22-7-4-12(5-8-22)14-10-19-15-2-3-16(20-17(14)15)21-18(23)13-6-9-24-11-13/h2-3,6,9-12,19H,4-5,7-8H2,1H3,(H,20,21,23)

AuxInfo 1/1/N:18,1,2,13,14,3,15,16,5,4,6,17,7,8,10,11,9,12,20,19,22,21,23,24/E:(4,5)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3d6;d4;s8;s1d9;s2;s7;;;s13;s14;s8s13s14;;s9d11;s4s10;s15s16s18;s11s12;d12;s5s6;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s20;s22;/rC:.868,.5079,0;;-1.8313,-4.0045,0;3.2858,-.5036,0;-2.8094,-4.2124,0;-2.6443,-2.601,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;-.8639,-2.507,0;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;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;.0028,-3.0058,0;-3.3148,-3.3491,0;.868,1.0079,0;-.4337,.2487,0;-1.4593,-4.3386,0;3.7858,-.5036,0;-3.0114,-4.6698,0;-2.7489,-2.1121,0;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;2.8483,.7865,0;-1.2987,-1.2576,0;

Duplicates CHEMBL104753_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104753_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104753_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104753_p0.sdf

Formula	C₁₈H₂₀N₄OS
MW	340.44
InChIKey	MFHQYQOIPCWNJA-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.6968
PSA	89.26
MR	101.883
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.34825
PM7_Total_Energy_ev	-3696.75304
PM7_Electronic_Energy_ev	-28798.18821
PM7_Dipole_Debye	3.18966
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.425
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	356.91
PM7_COSMO_Volue_cubic_ang	401.17
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	8.425
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	2.796988185875558
OPENEYE_Name	~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]thiophene-3-carboxamide
SMILES	c1cc(nc2c1[nH]cc2C3CCN(CC3)C)NC(=O)c4ccsc4
Canonical_SMILES	CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1cscc1
InChI	1/C18H20N4OS/c1-22-7-4-12(5-8-22)14-10-19-15-2-3-16(20-17(14)15)21-18(23)13-6-9-24-11-13/h2-3,6,9-12,19H,4-5,7-8H2,1H3,(H,20,21,23)/f/h21H
InChI_3D	1S/C18H20N4OS/c1-22-7-4-12(5-8-22)14-10-19-15-2-3-16(20-17(14)15)21-18(23)13-6-9-24-11-13/h2-3,6,9-12,19H,4-5,7-8H2,1H3,(H,20,21,23)
AuxInfo	1/1/N:18,1,2,13,14,3,15,16,5,4,6,17,7,8,10,11,9,12,20,19,22,21,23,24/E:(4,5)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3d6;d4;s8;s1d9;s2;s7;;;s13;s14;s8s13s14;;s9d11;s4s10;s15s16s18;s11s12;d12;s5s6;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s20;s22;/rC:.868,.5079,0;;-1.8313,-4.0045,0;3.2858,-.5036,0;-2.8094,-4.2124,0;-2.6443,-2.601,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;-.8639,-2.507,0;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;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;.0028,-3.0058,0;-3.3148,-3.3491,0;.868,1.0079,0;-.4337,.2487,0;-1.4593,-4.3386,0;3.7858,-.5036,0;-3.0114,-4.6698,0;-2.7489,-2.1121,0;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;2.8483,.7865,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL104753_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104753_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104753_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104753_p0.sdf