CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186561_p7 (2528413)

Formula C₁₆H₂₁N₄OS

MW 317.43

InChIKey HRDOIKMHSZXEOA-JQSKOSACNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 2.9832

PSA 93.84

MR 97.0416

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.26795

PM7_Total_Energy_ev -3458.32016

PM7_Electronic_Energy_ev -26564.93128

PM7_Dipole_Debye 27.69532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.577

PM7_LUMO_Energy_ev -4.236

PM7_COSMO_Area_square_ang 331.04

PM7_COSMO_Volue_cubic_ang 374.66

PM7_Electron_Affinity_ev 4.236

PM7_Ionization_Energy_ev 10.577

PM7_Energy_Gap_ev 6.341

PM7_Global_Hardness_ev 3.1705

PM7_Global_Softness_ev 0.31540766440624507

PM7_Chemical_Potential_ev -7.4065

PM7_Electronigativity_ev 7.4065

PM7_Back_Donation_Energy_ev -0.792625

PM7_Electrophilicity_ev 8.651039623087842

OPENEYE_Name 3-methyl-1-(2-piperazin-4-ium-1-ylthiazol-4-yl)-2,5,6,7-tetrahydroisoindol-4-one

SMILES c1c(nc(s1)N2CC[NH2+]CC2)c3c4c(c([nH]3)C)C(=O)CCC4

Canonical_SMILES O=C1CCCc2c1c(C)[nH]c2c1csc(n1)N1CC[NH2+]CC1

InChI 1/C16H20N4OS/c1-10-14-11(3-2-4-13(14)21)15(18-10)12-9-22-16(19-12)20-7-5-17-6-8-20/h9,17-18H,2-8H2,1H3/p+1/fC16H21N4OS/h17H/q+1

InChI_3D 1S/C16H20N4OS/c1-10-14-11(3-2-4-13(14)21)15(18-10)12-9-22-16(19-12)20-7-5-17-6-8-20/h9,17-18H,2-8H2,1H3/p+1

AuxInfo 1/1/N:16,11,9,10,12,13,14,15,1,6,3,4,8,2,5,7,19,18,17,20,21,22/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;s3;s8;s9s10;;;s12;s13;s6;s4d7;s5s6;s12s13;s7s14s15;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s19;/rC:2.4161,3.0777,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;2.6938,1.3168,0;2.6938,-.3126,0;3.9558,3.5802,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;5.4708,5.7529,0;6.4904,4.3494,0;4.6576,5.1621,0;5.6773,3.7586,0;3.0028,-1.2637,0;3.9548,2.5785,0;3.2858,.5022,0;6.3912,5.3494,0;4.7649,4.1679,0;.8674,-1.4979,0;3.0003,3.8897,0;1.9162,3.0768,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;5.1105,6.0995,0;5.7488,6.1685,0;6.9716,4.4853,0;6.7087,3.8996,0;4.1772,5.0235,0;4.438,5.6113,0;6.0366,3.411,0;5.3969,3.3446,0;3.4783,-1.1092,0;3.1573,-1.7392,0;2.5272,-1.4182,0;3.7858,.5022,0;6.5112,5.8348,0;6.8899,5.3136,0;

Duplicates CHEMBL5186561_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186561_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186561_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186561_p7.sdf

Formula	C₁₆H₂₁N₄OS
MW	317.43
InChIKey	HRDOIKMHSZXEOA-JQSKOSACNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	2.9832
PSA	93.84
MR	97.0416
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.26795
PM7_Total_Energy_ev	-3458.32016
PM7_Electronic_Energy_ev	-26564.93128
PM7_Dipole_Debye	27.69532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.577
PM7_LUMO_Energy_ev	-4.236
PM7_COSMO_Area_square_ang	331.04
PM7_COSMO_Volue_cubic_ang	374.66
PM7_Electron_Affinity_ev	4.236
PM7_Ionization_Energy_ev	10.577
PM7_Energy_Gap_ev	6.341
PM7_Global_Hardness_ev	3.1705
PM7_Global_Softness_ev	0.31540766440624507
PM7_Chemical_Potential_ev	-7.4065
PM7_Electronigativity_ev	7.4065
PM7_Back_Donation_Energy_ev	-0.792625
PM7_Electrophilicity_ev	8.651039623087842
OPENEYE_Name	3-methyl-1-(2-piperazin-4-ium-1-ylthiazol-4-yl)-2,5,6,7-tetrahydroisoindol-4-one
SMILES	c1c(nc(s1)N2CC[NH2+]CC2)c3c4c(c([nH]3)C)C(=O)CCC4
Canonical_SMILES	O=C1CCCc2c1c(C)[nH]c2c1csc(n1)N1CC[NH2+]CC1
InChI	1/C16H20N4OS/c1-10-14-11(3-2-4-13(14)21)15(18-10)12-9-22-16(19-12)20-7-5-17-6-8-20/h9,17-18H,2-8H2,1H3/p+1/fC16H21N4OS/h17H/q+1
InChI_3D	1S/C16H20N4OS/c1-10-14-11(3-2-4-13(14)21)15(18-10)12-9-22-16(19-12)20-7-5-17-6-8-20/h9,17-18H,2-8H2,1H3/p+1
AuxInfo	1/1/N:16,11,9,10,12,13,14,15,1,6,3,4,8,2,5,7,19,18,17,20,21,22/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;s3;s8;s9s10;;;s12;s13;s6;s4d7;s5s6;s12s13;s7s14s15;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s19;/rC:2.4161,3.0777,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;2.6938,1.3168,0;2.6938,-.3126,0;3.9558,3.5802,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;5.4708,5.7529,0;6.4904,4.3494,0;4.6576,5.1621,0;5.6773,3.7586,0;3.0028,-1.2637,0;3.9548,2.5785,0;3.2858,.5022,0;6.3912,5.3494,0;4.7649,4.1679,0;.8674,-1.4979,0;3.0003,3.8897,0;1.9162,3.0768,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;5.1105,6.0995,0;5.7488,6.1685,0;6.9716,4.4853,0;6.7087,3.8996,0;4.1772,5.0235,0;4.438,5.6113,0;6.0366,3.411,0;5.3969,3.3446,0;3.4783,-1.1092,0;3.1573,-1.7392,0;2.5272,-1.4182,0;3.7858,.5022,0;6.5112,5.8348,0;6.8899,5.3136,0;
Duplicates	CHEMBL5186561_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186561_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186561_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186561_p7.sdf