CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186224 (2528059)

Formula C₁₆H₁₇N₇OS₃

MW 419.54

InChIKey RPXZUCOCEKQSRG-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.3851

PSA 186.36

MR 107.567

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.59085

PM7_Total_Energy_ev -4320.32328

PM7_Electronic_Energy_ev -33210.65899

PM7_Dipole_Debye 5.90697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 409.66

PM7_COSMO_Volue_cubic_ang 459

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -4.7755

PM7_Electronigativity_ev 4.7755

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 3.1040425003402747

OPENEYE_Name (1~{S})-1-(4-methylthiazol-2-yl)-1-[5-[[1-[(2-methylthiazol-4-yl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanol

SMILES c1cn(nc1Nc2nnc(s2)C(c3nc(cs3)C)(C)O)Cc4csc(n4)C

Canonical_SMILES Cc1scc(n1)Cn1ccc(n1)Nc1nnc(s1)[C@](c1scc(n1)C)(O)C

InChI 1/C16H17N7OS3/c1-9-7-26-13(17-9)16(3,24)14-20-21-15(27-14)19-12-4-5-23(22-12)6-11-8-25-10(2)18-11/h4-5,7-8,24H,6H2,1-3H3,(H,19,21,22)/f/h19H

InChI_3D 1S/C16H17N7OS3/c1-9-7-26-13(17-9)16(3,24)14-20-21-15(27-14)19-12-4-5-23(22-12)6-11-8-25-10(2)18-11/h4-5,7-8,24H,6H2,1-3H3,(H,19,21,22)/t16-/m0/s1

AuxInfo 1/1/N:12,13,14,1,2,15,3,4,5,8,6,7,9,10,11,16,17,18,23,20,21,19,22,24,25,26,27/F:m/rA:44cCCCCCCCCCCCCCCCCNNNNNNNOSSSHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;;;;;s5;s8;;s6;s9s10s14;s5d9;s6d8;d7;d10;d11s20;s2s15s19;s7s11;s16;s4s8;s3s9;s10s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s23;s24;/rC:;1.0015,0,0;-3.0641,-4.3787,0;3.5279,2.5174,0;-4.0423,-4.1707,0;3.2163,1.5672,0;-.3065,.9518,0;4.8381,1.5653,0;-3.229,-2.7675,0;-2.8105,-.8118,0;-2.0006,.591,0;-4.7864,-4.8388,0;5.7887,1.255,0;-2.0419,-1.9989,0;2.2648,1.2595,0;-3.0197,-1.7897,0;-4.1442,-3.1745,0;4.0264,.9785,0;.5008,1.5426,0;-3.4788,-.0659,0;-2.9781,.8015,0;1.3133,.9518,0;-1.2577,1.2604,0;-3.9976,-1.5804,0;4.5281,2.5208,0;-2.5587,-3.5155,0;-1.8926,-.4036,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.8622,-4.8361,0;3.2339,2.9218,0;-5.1204,-4.4667,0;-4.4523,-5.2108,0;-5.1584,-5.1728,0;5.9439,1.7303,0;5.6336,.7797,0;6.264,1.0998,0;-1.9372,-1.51,0;-2.1465,-2.4879,0;-1.553,-2.1036,0;2.1109,1.7352,0;2.4186,.7837,0;-1.3618,1.7495,0;-4.3327,-1.9515,0;

Duplicates CHEMBL5186224

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186224.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186224.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186224.sdf

Formula	C₁₆H₁₇N₇OS₃
MW	419.54
InChIKey	RPXZUCOCEKQSRG-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.3851
PSA	186.36
MR	107.567
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.59085
PM7_Total_Energy_ev	-4320.32328
PM7_Electronic_Energy_ev	-33210.65899
PM7_Dipole_Debye	5.90697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	409.66
PM7_COSMO_Volue_cubic_ang	459
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-4.7755
PM7_Electronigativity_ev	4.7755
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	3.1040425003402747
OPENEYE_Name	(1~{S})-1-(4-methylthiazol-2-yl)-1-[5-[[1-[(2-methylthiazol-4-yl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanol
SMILES	c1cn(nc1Nc2nnc(s2)C(c3nc(cs3)C)(C)O)Cc4csc(n4)C
Canonical_SMILES	Cc1scc(n1)Cn1ccc(n1)Nc1nnc(s1)[C@](c1scc(n1)C)(O)C
InChI	1/C16H17N7OS3/c1-9-7-26-13(17-9)16(3,24)14-20-21-15(27-14)19-12-4-5-23(22-12)6-11-8-25-10(2)18-11/h4-5,7-8,24H,6H2,1-3H3,(H,19,21,22)/f/h19H
InChI_3D	1S/C16H17N7OS3/c1-9-7-26-13(17-9)16(3,24)14-20-21-15(27-14)19-12-4-5-23(22-12)6-11-8-25-10(2)18-11/h4-5,7-8,24H,6H2,1-3H3,(H,19,21,22)/t16-/m0/s1
AuxInfo	1/1/N:12,13,14,1,2,15,3,4,5,8,6,7,9,10,11,16,17,18,23,20,21,19,22,24,25,26,27/F:m/rA:44cCCCCCCCCCCCCCCCCNNNNNNNOSSSHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;;;;;s5;s8;;s6;s9s10s14;s5d9;s6d8;d7;d10;d11s20;s2s15s19;s7s11;s16;s4s8;s3s9;s10s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s23;s24;/rC:;1.0015,0,0;-3.0641,-4.3787,0;3.5279,2.5174,0;-4.0423,-4.1707,0;3.2163,1.5672,0;-.3065,.9518,0;4.8381,1.5653,0;-3.229,-2.7675,0;-2.8105,-.8118,0;-2.0006,.591,0;-4.7864,-4.8388,0;5.7887,1.255,0;-2.0419,-1.9989,0;2.2648,1.2595,0;-3.0197,-1.7897,0;-4.1442,-3.1745,0;4.0264,.9785,0;.5008,1.5426,0;-3.4788,-.0659,0;-2.9781,.8015,0;1.3133,.9518,0;-1.2577,1.2604,0;-3.9976,-1.5804,0;4.5281,2.5208,0;-2.5587,-3.5155,0;-1.8926,-.4036,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.8622,-4.8361,0;3.2339,2.9218,0;-5.1204,-4.4667,0;-4.4523,-5.2108,0;-5.1584,-5.1728,0;5.9439,1.7303,0;5.6336,.7797,0;6.264,1.0998,0;-1.9372,-1.51,0;-2.1465,-2.4879,0;-1.553,-2.1036,0;2.1109,1.7352,0;2.4186,.7837,0;-1.3618,1.7495,0;-4.3327,-1.9515,0;
Duplicates	CHEMBL5186224
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186224.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186224.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186224.sdf