CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105708_s0 (5922)

Formula C₂₆H₃₁N₃O₅

MW 465.55

InChIKey PXXQXBNYVWENDC-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.186

PSA 104.81

MR 130.96

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.22797

PM7_Total_Energy_ev -5647.90695

PM7_Electronic_Energy_ev -51204.11259

PM7_Dipole_Debye 3.3194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 497.84

PM7_COSMO_Volue_cubic_ang 577.61

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 9.22

PM7_Global_Hardness_ev 4.61

PM7_Global_Softness_ev 0.21691973969631237

PM7_Chemical_Potential_ev -4.921

PM7_Electronigativity_ev 4.921

PM7_Back_Donation_Energy_ev -1.1525

PM7_Electrophilicity_ev 2.6264903470715835

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-benzyl-2-[[(4~{S})-1-isobutyl-2,5-dioxo-4-piperidyl]amino]-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)NC2C(=O)CN(C(=O)C2)CC(C)C)NC(=O)OCc3ccccc3

Canonical_SMILES CC(CN1CC(=O)[C@H](CC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C

InChI 1/C26H31N3O5/c1-18(2)15-29-16-23(30)21(14-24(29)31)27-25(32)22(13-19-9-5-3-6-10-19)28-26(33)34-17-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,27,32)(H,28,33)/f/h27-28H

InChI_3D 1S/C26H31N3O5/c1-18(2)15-29-16-23(30)21(14-24(29)31)27-25(32)22(13-19-9-5-3-6-10-19)28-26(33)34-17-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,27,32)(H,28,33)/t21-,22-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,22,18,24,17,23,26,11,12,19,25,13,14,15,16,28,29,27,30,31,32,33,34/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s14;s13s18;;;s11;s12;;s15s22;s20s21s24;s14s17s24;s15s19;s16s25;d13;d14;d15;d16;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;/rC:-1.6519,-5.6226,0;7.6626,-3.4818,0;-.7135,-5.9682,0;-1.8275,-4.6381,0;6.8978,-4.1261,0;7.4928,-2.4963,0;.0571,-5.3228,0;-1.0568,-3.9927,0;5.9535,-3.7814,0;6.5485,-2.1516,0;-.1106,-4.3318,0;5.7741,-2.7924,0;.8675,.4975,0;-.8675,1.5027,0;.7807,-2.281,0;3.1287,-2.7486,0;.8675,1.5027,0;-.8675,.4975,0;;-1,4.0104,0;0,5.0104,0;.656,-3.6897,0;4.8348,-2.4495,0;0,3.0104,0;1.4227,-3.0477,0;0,4.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.1894,-2.4056,0;1.7328,-.0038,0;-1.735,2.0001,0;-.2043,-2.4537,0;3.3014,-3.7336,0;3.8954,-2.1065,0;-2.0353,-5.9436,0;8.1323,-3.6533,0;-.6279,-6.4608,0;-2.2974,-4.4673,0;6.9848,-4.6185,0;7.8766,-2.1758,0;.5263,-5.4957,0;-1.1446,-3.5004,0;5.5712,-4.1035,0;6.4636,-1.6589,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;.9771,-4.0731,0;.335,-3.3064,0;4.6633,-2.9191,0;5.0062,-1.9798,0;-.5,3.0104,0;.5,3.0104,0;1.7437,-3.431,0;.5,4.0104,0;1.6161,-1.2553,0;2.103,-1.9132,0;

Duplicates CHEMBL105708_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105708_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105708_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105708_s0.sdf

Formula	C₂₆H₃₁N₃O₅
MW	465.55
InChIKey	PXXQXBNYVWENDC-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.186
PSA	104.81
MR	130.96
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.22797
PM7_Total_Energy_ev	-5647.90695
PM7_Electronic_Energy_ev	-51204.11259
PM7_Dipole_Debye	3.3194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	497.84
PM7_COSMO_Volue_cubic_ang	577.61
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	9.22
PM7_Global_Hardness_ev	4.61
PM7_Global_Softness_ev	0.21691973969631237
PM7_Chemical_Potential_ev	-4.921
PM7_Electronigativity_ev	4.921
PM7_Back_Donation_Energy_ev	-1.1525
PM7_Electrophilicity_ev	2.6264903470715835
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-benzyl-2-[[(4~{S})-1-isobutyl-2,5-dioxo-4-piperidyl]amino]-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NC2C(=O)CN(C(=O)C2)CC(C)C)NC(=O)OCc3ccccc3
Canonical_SMILES	CC(CN1CC(=O)[C@H](CC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C
InChI	1/C26H31N3O5/c1-18(2)15-29-16-23(30)21(14-24(29)31)27-25(32)22(13-19-9-5-3-6-10-19)28-26(33)34-17-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,27,32)(H,28,33)/f/h27-28H
InChI_3D	1S/C26H31N3O5/c1-18(2)15-29-16-23(30)21(14-24(29)31)27-25(32)22(13-19-9-5-3-6-10-19)28-26(33)34-17-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,27,32)(H,28,33)/t21-,22-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,22,18,24,17,23,26,11,12,19,25,13,14,15,16,28,29,27,30,31,32,33,34/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s14;s13s18;;;s11;s12;;s15s22;s20s21s24;s14s17s24;s15s19;s16s25;d13;d14;d15;d16;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;/rC:-1.6519,-5.6226,0;7.6626,-3.4818,0;-.7135,-5.9682,0;-1.8275,-4.6381,0;6.8978,-4.1261,0;7.4928,-2.4963,0;.0571,-5.3228,0;-1.0568,-3.9927,0;5.9535,-3.7814,0;6.5485,-2.1516,0;-.1106,-4.3318,0;5.7741,-2.7924,0;.8675,.4975,0;-.8675,1.5027,0;.7807,-2.281,0;3.1287,-2.7486,0;.8675,1.5027,0;-.8675,.4975,0;;-1,4.0104,0;0,5.0104,0;.656,-3.6897,0;4.8348,-2.4495,0;0,3.0104,0;1.4227,-3.0477,0;0,4.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.1894,-2.4056,0;1.7328,-.0038,0;-1.735,2.0001,0;-.2043,-2.4537,0;3.3014,-3.7336,0;3.8954,-2.1065,0;-2.0353,-5.9436,0;8.1323,-3.6533,0;-.6279,-6.4608,0;-2.2974,-4.4673,0;6.9848,-4.6185,0;7.8766,-2.1758,0;.5263,-5.4957,0;-1.1446,-3.5004,0;5.5712,-4.1035,0;6.4636,-1.6589,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;.9771,-4.0731,0;.335,-3.3064,0;4.6633,-2.9191,0;5.0062,-1.9798,0;-.5,3.0104,0;.5,3.0104,0;1.7437,-3.431,0;.5,4.0104,0;1.6161,-1.2553,0;2.103,-1.9132,0;
Duplicates	CHEMBL105708_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105708_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105708_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105708_s0.sdf