CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102508_p0 (2656)

Formula C₁₆H₂₆N₄O₃S

MW 354.47

InChIKey KHPHYWSZYWQXRD-HWHDIUAINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP 1.1565

PSA 129.83

MR 99.9498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.64085

PM7_Total_Energy_ev -4124.82809

PM7_Electronic_Energy_ev -35016.27326

PM7_Dipole_Debye 4.49195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 349.19

PM7_COSMO_Volue_cubic_ang 426.63

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.437

PM7_Global_Hardness_ev 4.2185

PM7_Global_Softness_ev 0.23705108450871162

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -1.054625

PM7_Electrophilicity_ev 2.8953782446367193

OPENEYE_Name (3~{S},6~{R},7~{a}~{R})-6-isobutyl-5-oxo-6-[[(2~{S})-pyrrolidine-2-carbonyl]amino]-2,3,7,7~{a}-tetrahydropyrrolo[2,1-b]thiazole-3-carboxamide

SMILES C1(=O)C(CC2N1C(CS2)C(=O)N)(CC(C)C)NC(=O)C3CCCN3

Canonical_SMILES CC(C[C@@]1(NC(=O)[C@@H]2CCCN2)C[C@@H]2N(C1=O)[C@H](CS2)C(=O)N)C

InChI 1/C16H26N4O3S/c1-9(2)6-16(19-14(22)10-4-3-5-18-10)7-12-20(15(16)23)11(8-24-12)13(17)21/h9-12,18H,3-8H2,1-2H3,(H2,17,21)(H,19,22)/f/h19H,17H2

InChI_3D 1S/C16H26N4O3S/c1-9(2)6-16(19-14(22)10-4-3-5-18-10)7-12-20(15(16)23)11(8-24-12)13(17)21/h9-12,18H,3-8H2,1-2H3,(H2,17,21)(H,19,22)/t10-,11+,12+,16+/m0/s1

AuxInfo 1/1/N:13,14,4,5,7,15,6,8,16,10,9,11,2,3,1,12,19,17,20,18,22,23,21,24/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;;s2s8;s3s5;s6;s1s6;;;s12;s13s14s15;s7s10;s1s9s11;s2;s3s12;d1;d2;d3;s8s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s19;s19;s20;/rC:.5842,-.8118,0;3.9974,-1.7037,0;-1.0828,2.1541,0;-2.4757,4.3113,0;-2.6873,3.3324,0;.5915,.8064,0;-1.4806,4.4098,0;3.0782,-.0149,0;2.4863,-.821,0;-1.8229,2.8266,0;1.5413,.493,0;;-2.1581,-.5853,0;-2.2385,-1.9973,0;-.7462,-.6658,0;-1.4923,-1.3315,0;-1.0738,3.4959,0;1.5367,-.5071,0;3.9923,-2.7036,0;-1.2952,1.1769,0;.2709,-1.7614,0;4.8659,-1.208,0;-.1304,2.4588,0;2.4944,.797,0;-2.9727,4.3658,0;-2.4731,4.8113,0;-2.893,2.8767,0;-3.1622,3.489,0;.1596,1.0584,0;.7969,1.2622,0;-1.5826,4.8993,0;-1.0048,4.5633,0;3.4514,.3178,0;3.4481,-.3513,0;2.2806,-1.2767,0;-2.1189,2.4236,0;1.5438,.993,0;-2.5312,-.9182,0;-1.785,-.2525,0;-2.491,-.2122,0;-2.5714,-1.6242,0;-1.9056,-2.3703,0;-2.6116,-2.3301,0;-.4133,-1.0388,0;-1.079,-.2927,0;-1.1595,-1.7046,0;-.5849,3.391,0;3.5581,-2.9514,0;4.4241,-2.9558,0;-1.7714,1.0245,0;

Duplicates CHEMBL102508_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102508_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102508_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102508_p0.sdf

Formula	C₁₆H₂₆N₄O₃S
MW	354.47
InChIKey	KHPHYWSZYWQXRD-HWHDIUAINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	1.1565
PSA	129.83
MR	99.9498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.64085
PM7_Total_Energy_ev	-4124.82809
PM7_Electronic_Energy_ev	-35016.27326
PM7_Dipole_Debye	4.49195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	349.19
PM7_COSMO_Volue_cubic_ang	426.63
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.437
PM7_Global_Hardness_ev	4.2185
PM7_Global_Softness_ev	0.23705108450871162
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-1.054625
PM7_Electrophilicity_ev	2.8953782446367193
OPENEYE_Name	(3~{S},6~{R},7~{a}~{R})-6-isobutyl-5-oxo-6-[[(2~{S})-pyrrolidine-2-carbonyl]amino]-2,3,7,7~{a}-tetrahydropyrrolo[2,1-b]thiazole-3-carboxamide
SMILES	C1(=O)C(CC2N1C(CS2)C(=O)N)(CC(C)C)NC(=O)C3CCCN3
Canonical_SMILES	CC(C[C@@]1(NC(=O)[C@@H]2CCCN2)C[C@@H]2N(C1=O)[C@H](CS2)C(=O)N)C
InChI	1/C16H26N4O3S/c1-9(2)6-16(19-14(22)10-4-3-5-18-10)7-12-20(15(16)23)11(8-24-12)13(17)21/h9-12,18H,3-8H2,1-2H3,(H2,17,21)(H,19,22)/f/h19H,17H2
InChI_3D	1S/C16H26N4O3S/c1-9(2)6-16(19-14(22)10-4-3-5-18-10)7-12-20(15(16)23)11(8-24-12)13(17)21/h9-12,18H,3-8H2,1-2H3,(H2,17,21)(H,19,22)/t10-,11+,12+,16+/m0/s1
AuxInfo	1/1/N:13,14,4,5,7,15,6,8,16,10,9,11,2,3,1,12,19,17,20,18,22,23,21,24/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;;s2s8;s3s5;s6;s1s6;;;s12;s13s14s15;s7s10;s1s9s11;s2;s3s12;d1;d2;d3;s8s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s19;s19;s20;/rC:.5842,-.8118,0;3.9974,-1.7037,0;-1.0828,2.1541,0;-2.4757,4.3113,0;-2.6873,3.3324,0;.5915,.8064,0;-1.4806,4.4098,0;3.0782,-.0149,0;2.4863,-.821,0;-1.8229,2.8266,0;1.5413,.493,0;;-2.1581,-.5853,0;-2.2385,-1.9973,0;-.7462,-.6658,0;-1.4923,-1.3315,0;-1.0738,3.4959,0;1.5367,-.5071,0;3.9923,-2.7036,0;-1.2952,1.1769,0;.2709,-1.7614,0;4.8659,-1.208,0;-.1304,2.4588,0;2.4944,.797,0;-2.9727,4.3658,0;-2.4731,4.8113,0;-2.893,2.8767,0;-3.1622,3.489,0;.1596,1.0584,0;.7969,1.2622,0;-1.5826,4.8993,0;-1.0048,4.5633,0;3.4514,.3178,0;3.4481,-.3513,0;2.2806,-1.2767,0;-2.1189,2.4236,0;1.5438,.993,0;-2.5312,-.9182,0;-1.785,-.2525,0;-2.491,-.2122,0;-2.5714,-1.6242,0;-1.9056,-2.3703,0;-2.6116,-2.3301,0;-.4133,-1.0388,0;-1.079,-.2927,0;-1.1595,-1.7046,0;-.5849,3.391,0;3.5581,-2.9514,0;4.4241,-2.9558,0;-1.7714,1.0245,0;
Duplicates	CHEMBL102508_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102508_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102508_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102508_p0.sdf