CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104814_s0 (5011)

Formula C₂₅H₃₁N₃O₄S

MW 469.6

InChIKey OTJKFLHQYZKECX-WTDYXGMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 13

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 3.04

logP 4.0257

PSA 147.19

MR 130.758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.76451

PM7_Total_Energy_ev -5406.95368

PM7_Electronic_Energy_ev -51966.2645

PM7_Dipole_Debye 3.43157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.359

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 441.24

PM7_COSMO_Volue_cubic_ang 576.95

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 9.359

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -5.109

PM7_Electronigativity_ev 5.109

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 3.0708095294117648

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

SMILES c1ccc(cc1)c2ccc(cn2)CC(C(=O)O)NC(=O)C3(CCCC3)NC(=O)C(C(C)C)S

Canonical_SMILES OC(=O)[C@H](NC(=O)C1(CCCC1)NC(=O)[C@H](C(C)C)S)Cc1ccc(nc1)c1ccccc1

InChI 1/C25H31N3O4S/c1-16(2)21(33)22(29)28-25(12-6-7-13-25)24(32)27-20(23(30)31)14-17-10-11-19(26-15-17)18-8-4-3-5-9-18/h3-5,8-11,15-16,20-21,33H,6-7,12-14H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/f/h27-28,30H

InChI_3D 1S/C25H31N3O4S/c1-16(2)21(33)22(29)28-25(12-6-7-13-25)24(32)27-20(23(30)31)14-17-10-11-19(26-15-17)18-8-4-3-5-9-18/h3-5,8-11,15-16,20-21,33H,6-7,12-14H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t20-,21+/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,15,16,4,5,6,7,17,18,22,8,25,10,9,11,24,23,13,14,12,19,26,27,28,30,31,32,29,33/E:(1,2)(4,5)(6,7)(8,9)(12,13)(30,31)/F:20,21,1,2,3,15,16,4,5,6,7,17,18,22,8,25,10,9,11,24,23,13,14,12,19,26,27,28,30,32,31,29,33/E:(1,2)(4,5)(6,7)(8,9)(12,13)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7s9;;;;;s15;s15;s16;s12s17s18;;;s10;s13;s14s22;s20s21s23;s8d11;s12s24;s13s19;d12;d13;d14;s14;s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s27;s28;s32;s33;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;;-.8675,.4975,0;.8675,1.5027,0;-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;6.4948,2.2439,0;7.8147,2.7514,0;1.7328,-.0038,0;7.0023,.9239,0;2.5981,-.505,0;7.4085,1.8377,0;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;7.9161,.5177,0;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;-1.3124,3.2578,0;-2.607,1.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;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;6.6979,2.7008,0;6.2917,1.787,0;6.0379,2.447,0;8.2716,2.5483,0;8.0179,3.2083,0;7.3579,2.9545,0;1.9834,.4289,0;1.4822,-.4364,0;6.5454,1.127,0;2.8487,-.0724,0;7.8654,1.6346,0;3.4627,-1.5063,0;5.3075,.3093,0;2.345,-2.6697,0;7.9687,.0204,0;

Duplicates CHEMBL104814_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104814_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104814_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104814_s0.sdf

Formula	C₂₅H₃₁N₃O₄S
MW	469.6
InChIKey	OTJKFLHQYZKECX-WTDYXGMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	13
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	3.04
logP	4.0257
PSA	147.19
MR	130.758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.76451
PM7_Total_Energy_ev	-5406.95368
PM7_Electronic_Energy_ev	-51966.2645
PM7_Dipole_Debye	3.43157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.359
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	441.24
PM7_COSMO_Volue_cubic_ang	576.95
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	9.359
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-5.109
PM7_Electronigativity_ev	5.109
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	3.0708095294117648
OPENEYE_Name	(2~{R})-2-[[1-[[(2~{S})-3-methyl-2-sulfanyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridyl)propanoic acid
SMILES	c1ccc(cc1)c2ccc(cn2)CC(C(=O)O)NC(=O)C3(CCCC3)NC(=O)C(C(C)C)S
Canonical_SMILES	OC(=O)[C@H](NC(=O)C1(CCCC1)NC(=O)[C@H](C(C)C)S)Cc1ccc(nc1)c1ccccc1
InChI	1/C25H31N3O4S/c1-16(2)21(33)22(29)28-25(12-6-7-13-25)24(32)27-20(23(30)31)14-17-10-11-19(26-15-17)18-8-4-3-5-9-18/h3-5,8-11,15-16,20-21,33H,6-7,12-14H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/f/h27-28,30H
InChI_3D	1S/C25H31N3O4S/c1-16(2)21(33)22(29)28-25(12-6-7-13-25)24(32)27-20(23(30)31)14-17-10-11-19(26-15-17)18-8-4-3-5-9-18/h3-5,8-11,15-16,20-21,33H,6-7,12-14H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t20-,21+/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,15,16,4,5,6,7,17,18,22,8,25,10,9,11,24,23,13,14,12,19,26,27,28,30,31,32,29,33/E:(1,2)(4,5)(6,7)(8,9)(12,13)(30,31)/F:20,21,1,2,3,15,16,4,5,6,7,17,18,22,8,25,10,9,11,24,23,13,14,12,19,26,27,28,30,32,31,29,33/E:(1,2)(4,5)(6,7)(8,9)(12,13)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7s9;;;;;s15;s15;s16;s12s17s18;;;s10;s13;s14s22;s20s21s23;s8d11;s12s24;s13s19;d12;d13;d14;s14;s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s27;s28;s32;s33;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;;-.8675,.4975,0;.8675,1.5027,0;-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;6.4948,2.2439,0;7.8147,2.7514,0;1.7328,-.0038,0;7.0023,.9239,0;2.5981,-.505,0;7.4085,1.8377,0;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;7.9161,.5177,0;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;-1.3124,3.2578,0;-2.607,1.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;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;6.6979,2.7008,0;6.2917,1.787,0;6.0379,2.447,0;8.2716,2.5483,0;8.0179,3.2083,0;7.3579,2.9545,0;1.9834,.4289,0;1.4822,-.4364,0;6.5454,1.127,0;2.8487,-.0724,0;7.8654,1.6346,0;3.4627,-1.5063,0;5.3075,.3093,0;2.345,-2.6697,0;7.9687,.0204,0;
Duplicates	CHEMBL104814_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104814_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104814_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104814_s0.sdf