CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193227_p7 (2535704)

Formula C₁₅H₂₂N₃OS

MW 292.42

InChIKey UTWAWNDFTMJUGN-DUBQIPNLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 1.9473

PSA 90.6

MR 85.4736

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.25931

PM7_Total_Energy_ev -3163.31704

PM7_Electronic_Energy_ev -23569.20538

PM7_Dipole_Debye 20.17854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.808

PM7_LUMO_Energy_ev -3.963

PM7_COSMO_Area_square_ang 324.52

PM7_COSMO_Volue_cubic_ang 371.17

PM7_Electron_Affinity_ev 3.963

PM7_Ionization_Energy_ev 10.808

PM7_Energy_Gap_ev 6.845

PM7_Global_Hardness_ev 3.4225

PM7_Global_Softness_ev 0.2921840759678597

PM7_Chemical_Potential_ev -7.3855

PM7_Electronigativity_ev 7.3855

PM7_Back_Donation_Energy_ev -0.855625

PM7_Electrophilicity_ev 7.968679364499635

OPENEYE_Name 2-[4-(4-acetyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)thiazol-2-yl]ethyl-methyl-ammonium

SMILES c1c(nc(s1)CC[NH2+]C)c2c(c(c([nH]2)C)C(=O)C)CC

Canonical_SMILES C[NH2+]CCc1scc(n1)c1[nH]c(c(c1CC)C(=O)C)C

InChI 1/C15H21N3OS/c1-5-11-14(10(3)19)9(2)17-15(11)12-8-20-13(18-12)6-7-16-4/h8,16-17H,5-7H2,1-4H3/p+1/fC15H22N3OS/h16H/q+1

InChI_3D 1S/C15H21N3OS/c1-5-11-14(10(3)19)9(2)17-15(11)12-8-20-13(18-12)6-7-16-4/h8,16-17H,5-7H2,1-4H3/p+1

AuxInfo 1/1/N:11,9,10,12,13,14,15,1,6,8,3,4,7,2,5,18,17,16,19,20/F:m/rA:42nCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;s6;s8;;;s3s11;s7;s14;s4d7;s5s6;s12s15;d8;s1s7;s1;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s18;/rC:-.3065,.9519,0;-1.0918,-2.3502,0;-.2816,-1.7615,0;;-.5889,-.8082,0;-1.8992,-1.7604,0;1.3131,.9519,0;-1.093,-3.3502,0;-2.8501,-2.0699,0;-.2276,-3.8513,0;1.6198,-2.3817,0;3.1878,-1.5947,0;.6691,-2.0716,0;2.2646,1.2597,0;2.5723,.3082,0;1.0014,0,0;-1.5934,-.8079,0;2.8801,-.6433,0;-1.9597,-3.8492,0;.5007,1.5426,0;-.7821,1.1062,0;-2.6954,-2.5454,0;-3.0049,-1.5945,0;-3.3256,-2.2246,0;.0229,-3.4186,0;.2051,-4.1018,0;-.4781,-4.284,0;1.7749,-1.9063,0;1.4648,-2.857,0;2.0952,-2.5367,0;3.6636,-1.4409,0;2.7121,-1.7486,0;3.3417,-2.0705,0;.8242,-1.5962,0;.5141,-2.547,0;2.7403,1.4135,0;2.1107,1.7354,0;3.0481,.4621,0;2.0966,.1543,0;-1.888,-.4039,0;2.4043,-.7972,0;3.3558,-.4894,0;

Duplicates CHEMBL5193227_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193227_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193227_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193227_p7.sdf

Formula	C₁₅H₂₂N₃OS
MW	292.42
InChIKey	UTWAWNDFTMJUGN-DUBQIPNLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	1.9473
PSA	90.6
MR	85.4736
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.25931
PM7_Total_Energy_ev	-3163.31704
PM7_Electronic_Energy_ev	-23569.20538
PM7_Dipole_Debye	20.17854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.808
PM7_LUMO_Energy_ev	-3.963
PM7_COSMO_Area_square_ang	324.52
PM7_COSMO_Volue_cubic_ang	371.17
PM7_Electron_Affinity_ev	3.963
PM7_Ionization_Energy_ev	10.808
PM7_Energy_Gap_ev	6.845
PM7_Global_Hardness_ev	3.4225
PM7_Global_Softness_ev	0.2921840759678597
PM7_Chemical_Potential_ev	-7.3855
PM7_Electronigativity_ev	7.3855
PM7_Back_Donation_Energy_ev	-0.855625
PM7_Electrophilicity_ev	7.968679364499635
OPENEYE_Name	2-[4-(4-acetyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)thiazol-2-yl]ethyl-methyl-ammonium
SMILES	c1c(nc(s1)CC[NH2+]C)c2c(c(c([nH]2)C)C(=O)C)CC
Canonical_SMILES	C[NH2+]CCc1scc(n1)c1[nH]c(c(c1CC)C(=O)C)C
InChI	1/C15H21N3OS/c1-5-11-14(10(3)19)9(2)17-15(11)12-8-20-13(18-12)6-7-16-4/h8,16-17H,5-7H2,1-4H3/p+1/fC15H22N3OS/h16H/q+1
InChI_3D	1S/C15H21N3OS/c1-5-11-14(10(3)19)9(2)17-15(11)12-8-20-13(18-12)6-7-16-4/h8,16-17H,5-7H2,1-4H3/p+1
AuxInfo	1/1/N:11,9,10,12,13,14,15,1,6,8,3,4,7,2,5,18,17,16,19,20/F:m/rA:42nCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;s6;s8;;;s3s11;s7;s14;s4d7;s5s6;s12s15;d8;s1s7;s1;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s18;/rC:-.3065,.9519,0;-1.0918,-2.3502,0;-.2816,-1.7615,0;;-.5889,-.8082,0;-1.8992,-1.7604,0;1.3131,.9519,0;-1.093,-3.3502,0;-2.8501,-2.0699,0;-.2276,-3.8513,0;1.6198,-2.3817,0;3.1878,-1.5947,0;.6691,-2.0716,0;2.2646,1.2597,0;2.5723,.3082,0;1.0014,0,0;-1.5934,-.8079,0;2.8801,-.6433,0;-1.9597,-3.8492,0;.5007,1.5426,0;-.7821,1.1062,0;-2.6954,-2.5454,0;-3.0049,-1.5945,0;-3.3256,-2.2246,0;.0229,-3.4186,0;.2051,-4.1018,0;-.4781,-4.284,0;1.7749,-1.9063,0;1.4648,-2.857,0;2.0952,-2.5367,0;3.6636,-1.4409,0;2.7121,-1.7486,0;3.3417,-2.0705,0;.8242,-1.5962,0;.5141,-2.547,0;2.7403,1.4135,0;2.1107,1.7354,0;3.0481,.4621,0;2.0966,.1543,0;-1.888,-.4039,0;2.4043,-.7972,0;3.3558,-.4894,0;
Duplicates	CHEMBL5193227_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193227_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193227_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193227_p7.sdf