CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102527_s0 (2676)

Formula C₂₄H₃₁N₃O₄S₂

MW 489.65

InChIKey ZNGXLYHLOLWISP-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 14

Unbranched_Chain 1

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 3.24

logP 4.4773

PSA 175.43

MR 133.442

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.43835

PM7_Total_Energy_ev -5460.69079

PM7_Electronic_Energy_ev -53591.87259

PM7_Dipole_Debye 5.29238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 442.66

PM7_COSMO_Volue_cubic_ang 606.83

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 3.1220261599210266

OPENEYE_Name (2~{R})-2-[[1-[[(2~{S})-4-methyl-2-sulfanyl-pentanoyl]amino]cyclopentanecarbonyl]amino]-3-[6-(3-thienyl)-3-pyridyl]propanoic acid

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

Canonical_SMILES CC(C[C@@H](C(=O)NC1(CCCC1)C(=O)N[C@@H](C(=O)O)Cc1ccc(nc1)c1ccsc1)S)C

InChI 1/C24H31N3O4S2/c1-15(2)11-20(32)21(28)27-24(8-3-4-9-24)23(31)26-19(22(29)30)12-16-5-6-18(25-13-16)17-7-10-33-14-17/h5-7,10,13-15,19-20,32H,3-4,8-9,11-12H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/f/h26-27,29H

InChI_3D 1S/C24H31N3O4S2/c1-15(2)11-20(32)21(28)27-24(8-3-4-9-24)23(31)26-19(22(29)30)12-16-5-6-18(25-13-16)17-7-10-33-14-17/h5-7,10,13-15,19-20,32H,3-4,8-9,11-12H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t19-,20+/m1/s1

AuxInfo 1/1/N:18,19,13,14,1,2,3,15,16,5,21,20,4,6,24,8,7,9,23,22,11,12,10,17,25,26,27,29,30,31,28,33,32/E:(1,2)(3,4)(8,9)(29,30)/F:18,19,13,14,1,2,3,15,16,5,21,20,4,6,24,8,7,9,23,22,11,12,10,17,25,26,27,29,31,30,28,33,32/E:(1,2)(3,4)(8,9)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3d6;s1d4;s2s7;;;;;s13;s13;s14;s10s15s16;;;s8;;s11s21;s12s20;s18s19s21;s4d9;s10s23;s11s17;d10;d11;d12;s12;s5s6;s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;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;6.5961,.0101,0;2.0968,-1.3703,0;5.1928,-2.6264,0;6.1463,-2.3198,0;4.6048,-1.8158,0;6.1475,-1.3154,0;5.1954,-1.0088,0;6.901,3.1577,0;8.221,3.6652,0;1.7328,-.0038,0;7.4085,1.8377,0;7.0023,.9239,0;2.5981,-.505,0;7.8147,2.7514,0;0,2.0104,0;3.4634,-1.0063,0;5.6017,-.095,0;4.3316,.4925,0;7.1844,-.7986,0;1.0968,-1.3689,0;2.5956,-2.2371,0;-2.8248,3.2012,0;7.9161,.5177,0;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;5.3951,-3.0837,0;4.7594,-2.8757,0;6.6437,-2.2685,0;6.2491,-2.8092,0;4.2327,-2.1497,0;4.2341,-1.4802,0;6.2508,-.8262,0;6.6448,-1.3676,0;7.1041,3.6145,0;6.6979,2.7008,0;6.4441,3.3608,0;8.6778,3.4621,0;7.7641,3.8683,0;8.4241,4.1221,0;1.9834,.4289,0;1.4822,-.4364,0;7.8654,1.6346,0;6.9516,2.0408,0;6.5454,1.127,0;2.8487,-.0724,0;8.2716,2.5483,0;3.4627,-1.5063,0;5.3075,.3093,0;2.345,-2.6697,0;7.9687,.0204,0;

Duplicates CHEMBL102527_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102527_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102527_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102527_s0.sdf

Formula	C₂₄H₃₁N₃O₄S₂
MW	489.65
InChIKey	ZNGXLYHLOLWISP-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	14
Unbranched_Chain	1
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	3.24
logP	4.4773
PSA	175.43
MR	133.442
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.43835
PM7_Total_Energy_ev	-5460.69079
PM7_Electronic_Energy_ev	-53591.87259
PM7_Dipole_Debye	5.29238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	442.66
PM7_COSMO_Volue_cubic_ang	606.83
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	3.1220261599210266
OPENEYE_Name	(2~{R})-2-[[1-[[(2~{S})-4-methyl-2-sulfanyl-pentanoyl]amino]cyclopentanecarbonyl]amino]-3-[6-(3-thienyl)-3-pyridyl]propanoic acid
SMILES	c1cc(ncc1CC(C(=O)O)NC(=O)C2(CCCC2)NC(=O)C(CC(C)C)S)c3ccsc3
Canonical_SMILES	CC(C[C@@H](C(=O)NC1(CCCC1)C(=O)N[C@@H](C(=O)O)Cc1ccc(nc1)c1ccsc1)S)C
InChI	1/C24H31N3O4S2/c1-15(2)11-20(32)21(28)27-24(8-3-4-9-24)23(31)26-19(22(29)30)12-16-5-6-18(25-13-16)17-7-10-33-14-17/h5-7,10,13-15,19-20,32H,3-4,8-9,11-12H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/f/h26-27,29H
InChI_3D	1S/C24H31N3O4S2/c1-15(2)11-20(32)21(28)27-24(8-3-4-9-24)23(31)26-19(22(29)30)12-16-5-6-18(25-13-16)17-7-10-33-14-17/h5-7,10,13-15,19-20,32H,3-4,8-9,11-12H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t19-,20+/m1/s1
AuxInfo	1/1/N:18,19,13,14,1,2,3,15,16,5,21,20,4,6,24,8,7,9,23,22,11,12,10,17,25,26,27,29,30,31,28,33,32/E:(1,2)(3,4)(8,9)(29,30)/F:18,19,13,14,1,2,3,15,16,5,21,20,4,6,24,8,7,9,23,22,11,12,10,17,25,26,27,29,31,30,28,33,32/E:(1,2)(3,4)(8,9)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3d6;s1d4;s2s7;;;;;s13;s13;s14;s10s15s16;;;s8;;s11s21;s12s20;s18s19s21;s4d9;s10s23;s11s17;d10;d11;d12;s12;s5s6;s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;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;6.5961,.0101,0;2.0968,-1.3703,0;5.1928,-2.6264,0;6.1463,-2.3198,0;4.6048,-1.8158,0;6.1475,-1.3154,0;5.1954,-1.0088,0;6.901,3.1577,0;8.221,3.6652,0;1.7328,-.0038,0;7.4085,1.8377,0;7.0023,.9239,0;2.5981,-.505,0;7.8147,2.7514,0;0,2.0104,0;3.4634,-1.0063,0;5.6017,-.095,0;4.3316,.4925,0;7.1844,-.7986,0;1.0968,-1.3689,0;2.5956,-2.2371,0;-2.8248,3.2012,0;7.9161,.5177,0;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;5.3951,-3.0837,0;4.7594,-2.8757,0;6.6437,-2.2685,0;6.2491,-2.8092,0;4.2327,-2.1497,0;4.2341,-1.4802,0;6.2508,-.8262,0;6.6448,-1.3676,0;7.1041,3.6145,0;6.6979,2.7008,0;6.4441,3.3608,0;8.6778,3.4621,0;7.7641,3.8683,0;8.4241,4.1221,0;1.9834,.4289,0;1.4822,-.4364,0;7.8654,1.6346,0;6.9516,2.0408,0;6.5454,1.127,0;2.8487,-.0724,0;8.2716,2.5483,0;3.4627,-1.5063,0;5.3075,.3093,0;2.345,-2.6697,0;7.9687,.0204,0;
Duplicates	CHEMBL102527_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102527_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102527_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102527_s0.sdf