CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104617_s0 (4797)

Formula C₂₄H₃₁N₃O₄S₂

MW 489.65

InChIKey FLYBPKUINQCIHV-OWVQZIOCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.6214

PSA 175.43

MR 133.442

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.28702

PM7_Total_Energy_ev -5460.7625

PM7_Electronic_Energy_ev -52409.88023

PM7_Dipole_Debye 3.12866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 464.93

PM7_COSMO_Volue_cubic_ang 601.72

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 2.9908916435942614

OPENEYE_Name (2~{R})-2-[[1-[[(2~{R})-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-[6-(3-thienyl)-3-pyridyl]propanoic acid

SMILES c1cc(ncc1CC(C(=O)O)NC(=O)C2(CCCC2)NC(=O)C(CCCC)S)c3ccsc3

Canonical_SMILES CCCC[C@H](C(=O)NC1(CCCC1)C(=O)N[C@@H](C(=O)O)Cc1ccc(nc1)c1cscc1)S

InChI 1/C24H31N3O4S2/c1-2-3-6-20(32)21(28)27-24(10-4-5-11-24)23(31)26-19(22(29)30)13-16-7-8-18(25-14-16)17-9-12-33-15-17/h7-9,12,14-15,19-20,32H,2-6,10-11,13H2,1H3,(H,26,31)(H,27,28)(H,29,30)/f/h26-27,29H

InChI_3D 1S/C24H31N3O4S2/c1-2-3-6-20(32)21(28)27-24(10-4-5-11-24)23(31)26-19(22(29)30)13-16-7-8-18(25-14-16)17-9-12-33-15-17/h7-9,12,14-15,19-20,32H,2-6,10-11,13H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t19-,20-/m1/s1

AuxInfo 1/1/N:18,20,21,13,14,22,1,2,3,15,16,5,19,4,6,8,7,9,24,23,11,12,10,17,25,26,27,29,30,31,28,33,32/E:(4,5)(10,11)(29,30)/F:18,20,21,13,14,22,1,2,3,15,16,5,19,4,6,8,7,9,24,23,11,12,10,17,25,26,27,29,31,30,28,33,32/E:(4,5)(10,11)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3d6;s1d4;s2s7;;;;;s13;s13;s14;s10s15s16;;s8;s18;s20;s21;s11s22;s12s19;s4d9;s10s24;s11s17;d10;d11;d12;s12;s5s6;s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s31;s33;/rC:;-.8675,.4975,0;-2.6482,1.589,0;.8675,1.5027,0;-3.3184,2.3311,0;-1.8414,2.996,0;-1.735,2.0001,0;.8675,.4975,0;-.8675,1.5027,0;4.3301,-.5075,0;7.5497,.3195,0;2.0968,-1.3703,0;5.8418,-3.0023,0;6.7953,-2.6958,0;5.2538,-2.1917,0;6.7965,-1.6913,0;5.8444,-1.3847,0;9.5808,4.8884,0;1.7328,-.0038,0;9.1746,3.9746,0;8.7684,3.0608,0;8.3622,2.1471,0;7.956,1.2333,0;2.5981,-.505,0;0,2.0104,0;3.4634,-1.0063,0;6.5553,.2144,0;4.3316,.4925,0;8.138,-.4892,0;1.0968,-1.3689,0;2.5956,-2.2371,0;-2.8248,3.2012,0;8.8697,.8271,0;0,-.5,0;-1.3001,.2469,0;-2.7508,1.0996,0;1.3012,1.7514,0;-3.8155,2.2765,0;-1.4708,3.3316,0;6.044,-3.4596,0;5.4083,-3.2517,0;7.2927,-2.6444,0;6.8981,-3.1851,0;4.8817,-2.5256,0;4.8831,-1.8562,0;6.8998,-1.2021,0;7.2938,-1.7436,0;10.0377,4.6853,0;9.1239,5.0915,0;9.7839,5.3453,0;1.9834,.4289,0;1.4822,-.4364,0;9.6315,3.7715,0;8.7177,4.1777,0;9.2253,2.8577,0;8.3115,3.2639,0;8.8191,1.9439,0;7.9053,2.3502,0;7.4991,1.4364,0;2.8487,-.0724,0;3.4627,-1.5063,0;6.2612,.6187,0;2.345,-2.6697,0;8.9223,.3298,0;

Duplicates CHEMBL104617_s0;CHEMBL421021_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104617_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104617_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104617_s0.sdf

Formula	C₂₄H₃₁N₃O₄S₂
MW	489.65
InChIKey	FLYBPKUINQCIHV-OWVQZIOCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.6214
PSA	175.43
MR	133.442
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.28702
PM7_Total_Energy_ev	-5460.7625
PM7_Electronic_Energy_ev	-52409.88023
PM7_Dipole_Debye	3.12866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	464.93
PM7_COSMO_Volue_cubic_ang	601.72
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	2.9908916435942614
OPENEYE_Name	(2~{R})-2-[[1-[[(2~{R})-2-sulfanylhexanoyl]amino]cyclopentanecarbonyl]amino]-3-[6-(3-thienyl)-3-pyridyl]propanoic acid
SMILES	c1cc(ncc1CC(C(=O)O)NC(=O)C2(CCCC2)NC(=O)C(CCCC)S)c3ccsc3
Canonical_SMILES	CCCC[C@H](C(=O)NC1(CCCC1)C(=O)N[C@@H](C(=O)O)Cc1ccc(nc1)c1cscc1)S
InChI	1/C24H31N3O4S2/c1-2-3-6-20(32)21(28)27-24(10-4-5-11-24)23(31)26-19(22(29)30)13-16-7-8-18(25-14-16)17-9-12-33-15-17/h7-9,12,14-15,19-20,32H,2-6,10-11,13H2,1H3,(H,26,31)(H,27,28)(H,29,30)/f/h26-27,29H
InChI_3D	1S/C24H31N3O4S2/c1-2-3-6-20(32)21(28)27-24(10-4-5-11-24)23(31)26-19(22(29)30)13-16-7-8-18(25-14-16)17-9-12-33-15-17/h7-9,12,14-15,19-20,32H,2-6,10-11,13H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t19-,20-/m1/s1
AuxInfo	1/1/N:18,20,21,13,14,22,1,2,3,15,16,5,19,4,6,8,7,9,24,23,11,12,10,17,25,26,27,29,30,31,28,33,32/E:(4,5)(10,11)(29,30)/F:18,20,21,13,14,22,1,2,3,15,16,5,19,4,6,8,7,9,24,23,11,12,10,17,25,26,27,29,31,30,28,33,32/E:(4,5)(10,11)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3d6;s1d4;s2s7;;;;;s13;s13;s14;s10s15s16;;s8;s18;s20;s21;s11s22;s12s19;s4d9;s10s24;s11s17;d10;d11;d12;s12;s5s6;s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s31;s33;/rC:;-.8675,.4975,0;-2.6482,1.589,0;.8675,1.5027,0;-3.3184,2.3311,0;-1.8414,2.996,0;-1.735,2.0001,0;.8675,.4975,0;-.8675,1.5027,0;4.3301,-.5075,0;7.5497,.3195,0;2.0968,-1.3703,0;5.8418,-3.0023,0;6.7953,-2.6958,0;5.2538,-2.1917,0;6.7965,-1.6913,0;5.8444,-1.3847,0;9.5808,4.8884,0;1.7328,-.0038,0;9.1746,3.9746,0;8.7684,3.0608,0;8.3622,2.1471,0;7.956,1.2333,0;2.5981,-.505,0;0,2.0104,0;3.4634,-1.0063,0;6.5553,.2144,0;4.3316,.4925,0;8.138,-.4892,0;1.0968,-1.3689,0;2.5956,-2.2371,0;-2.8248,3.2012,0;8.8697,.8271,0;0,-.5,0;-1.3001,.2469,0;-2.7508,1.0996,0;1.3012,1.7514,0;-3.8155,2.2765,0;-1.4708,3.3316,0;6.044,-3.4596,0;5.4083,-3.2517,0;7.2927,-2.6444,0;6.8981,-3.1851,0;4.8817,-2.5256,0;4.8831,-1.8562,0;6.8998,-1.2021,0;7.2938,-1.7436,0;10.0377,4.6853,0;9.1239,5.0915,0;9.7839,5.3453,0;1.9834,.4289,0;1.4822,-.4364,0;9.6315,3.7715,0;8.7177,4.1777,0;9.2253,2.8577,0;8.3115,3.2639,0;8.8191,1.9439,0;7.9053,2.3502,0;7.4991,1.4364,0;2.8487,-.0724,0;3.4627,-1.5063,0;6.2612,.6187,0;2.345,-2.6697,0;8.9223,.3298,0;
Duplicates	CHEMBL104617_s0;CHEMBL421021_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104617_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104617_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104617_s0.sdf