CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194543_p7 (2537155)

Formula C₁₉H₂₁N₃O₂S

MW 355.45

InChIKey PGZHYLDDJOVDMW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 4.2074

PSA 87.28

MR 105.091

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.83846

PM7_Total_Energy_ev -3940.65143

PM7_Electronic_Energy_ev -33028.02768

PM7_Dipole_Debye 22.67305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.885

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 344.72

PM7_COSMO_Volue_cubic_ang 428.15

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 7.885

PM7_Energy_Gap_ev 6.794

PM7_Global_Hardness_ev 3.397

PM7_Global_Softness_ev 0.2943773918163085

PM7_Chemical_Potential_ev -4.488

PM7_Electronigativity_ev 4.488

PM7_Back_Donation_Energy_ev -0.84925

PM7_Electrophilicity_ev 2.964695908154254

OPENEYE_Name 6-(piperidin-1-ium-1-ylmethyl)-5-(p-tolyl)imidazo[2,1-b]thiazole-3-carboxylate

SMILES c1cc(ccc1c2c(nc3n2c(cs3)C(=O)[O-])C[NH+]4CCCCC4)C

Canonical_SMILES Cc1ccc(cc1)c1c(C[NH+]2CCCCC2)nc2n1c(cs2)C(=O)O

InChI 1/C19H21N3O2S/c1-13-5-7-14(8-6-13)17-15(11-21-9-3-2-4-10-21)20-19-22(17)16(12-25-19)18(23)24/h5-8,12H,2-4,9-11H2,1H3,(H,23,24)/f/h21H

InChI_3D 1S/C19H21N3O2S/c1-13-5-7-14(8-6-13)17-15(11-21-9-3-2-4-10-21)20-19-22(17)16(12-25-19)18(23)24/h5-8,12H,2-4,9-11H2,1H3,(H,23,24)/p+1

AuxInfo 1/1/N:18,13,14,15,3,4,1,2,16,17,19,10,6,5,8,11,7,12,9,20,22,21,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(23,24)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNN+OO-SHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;s13;s13;s14;s15;s6;s8;s8d9;s7s9s11;s16s17s19;d12;s12;s9s10;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;/rC:-.7088,-1.9621,0;.9388,-2.5057,0;-1.0238,-2.9167,0;.6238,-3.4603,0;.2709,-1.7614,0;-.3591,-3.6706,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;3.0186,-2.4881,0;-4.2816,1.3147,0;-3.3406,1.6534,0;-4.4645,.3316,0;-2.5748,1.0023,0;-3.6987,-.3196,0;-.6724,-4.6202,0;-1,.0045,0;.5915,.8064,0;1.5367,-.5071,0;-2.75,.0125,0;2.3457,-3.2278,0;3.9957,-2.7009,0;2.4944,.797,0;-1.0412,-1.5885,0;1.4282,-2.4033,0;-1.5136,-3.0169,0;.9578,-3.8324,0;3.5782,-.0174,0;-4.7816,1.3185,0;-4.3657,1.8076,0;-3.5887,2.0875,0;-2.9558,1.9726,0;-4.7177,-.0996,0;-4.9329,.5065,0;-2.3229,1.4341,0;-2.1054,.83,0;-3.4532,-.7552,0;-4.0844,-.6377,0;-1.1472,-4.4636,0;-.1976,-4.7769,0;-.8291,-5.0951,0;-1.0023,-.4955,0;-.9977,.5045,0;-2.6673,-.4806,0;

Duplicates CHEMBL5194543_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194543_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194543_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194543_p7.sdf

Formula	C₁₉H₂₁N₃O₂S
MW	355.45
InChIKey	PGZHYLDDJOVDMW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	4.2074
PSA	87.28
MR	105.091
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.83846
PM7_Total_Energy_ev	-3940.65143
PM7_Electronic_Energy_ev	-33028.02768
PM7_Dipole_Debye	22.67305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.885
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	344.72
PM7_COSMO_Volue_cubic_ang	428.15
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	7.885
PM7_Energy_Gap_ev	6.794
PM7_Global_Hardness_ev	3.397
PM7_Global_Softness_ev	0.2943773918163085
PM7_Chemical_Potential_ev	-4.488
PM7_Electronigativity_ev	4.488
PM7_Back_Donation_Energy_ev	-0.84925
PM7_Electrophilicity_ev	2.964695908154254
OPENEYE_Name	6-(piperidin-1-ium-1-ylmethyl)-5-(p-tolyl)imidazo[2,1-b]thiazole-3-carboxylate
SMILES	c1cc(ccc1c2c(nc3n2c(cs3)C(=O)[O-])C[NH+]4CCCCC4)C
Canonical_SMILES	Cc1ccc(cc1)c1c(C[NH+]2CCCCC2)nc2n1c(cs2)C(=O)O
InChI	1/C19H21N3O2S/c1-13-5-7-14(8-6-13)17-15(11-21-9-3-2-4-10-21)20-19-22(17)16(12-25-19)18(23)24/h5-8,12H,2-4,9-11H2,1H3,(H,23,24)/f/h21H
InChI_3D	1S/C19H21N3O2S/c1-13-5-7-14(8-6-13)17-15(11-21-9-3-2-4-10-21)20-19-22(17)16(12-25-19)18(23)24/h5-8,12H,2-4,9-11H2,1H3,(H,23,24)/p+1
AuxInfo	1/1/N:18,13,14,15,3,4,1,2,16,17,19,10,6,5,8,11,7,12,9,20,22,21,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(23,24)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNN+OO-SHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;s13;s13;s14;s15;s6;s8;s8d9;s7s9s11;s16s17s19;d12;s12;s9s10;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;/rC:-.7088,-1.9621,0;.9388,-2.5057,0;-1.0238,-2.9167,0;.6238,-3.4603,0;.2709,-1.7614,0;-.3591,-3.6706,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;3.0186,-2.4881,0;-4.2816,1.3147,0;-3.3406,1.6534,0;-4.4645,.3316,0;-2.5748,1.0023,0;-3.6987,-.3196,0;-.6724,-4.6202,0;-1,.0045,0;.5915,.8064,0;1.5367,-.5071,0;-2.75,.0125,0;2.3457,-3.2278,0;3.9957,-2.7009,0;2.4944,.797,0;-1.0412,-1.5885,0;1.4282,-2.4033,0;-1.5136,-3.0169,0;.9578,-3.8324,0;3.5782,-.0174,0;-4.7816,1.3185,0;-4.3657,1.8076,0;-3.5887,2.0875,0;-2.9558,1.9726,0;-4.7177,-.0996,0;-4.9329,.5065,0;-2.3229,1.4341,0;-2.1054,.83,0;-3.4532,-.7552,0;-4.0844,-.6377,0;-1.1472,-4.4636,0;-.1976,-4.7769,0;-.8291,-5.0951,0;-1.0023,-.4955,0;-.9977,.5045,0;-2.6673,-.4806,0;
Duplicates	CHEMBL5194543_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194543_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194543_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194543_p7.sdf