CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101306_s0 (1391)

Formula C₂₅H₂₉N₃O₅

MW 451.52

InChIKey NZRHBUMQWGAXNG-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 3

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 2.04

logP 2.94

PSA 104.81

MR 126.153

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.56248

PM7_Total_Energy_ev -5497.94979

PM7_Electronic_Energy_ev -48155.14687

PM7_Dipole_Debye 3.51915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.751

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 471.85

PM7_COSMO_Volue_cubic_ang 557.21

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 9.751

PM7_Energy_Gap_ev 9.447

PM7_Global_Hardness_ev 4.7235

PM7_Global_Softness_ev 0.2117074203450831

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -1.180875

PM7_Electrophilicity_ev 2.6755325764793056

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

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

Canonical_SMILES CCCN1CC(=O)[C@@H](CC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

InChI 1/C25H29N3O5/c1-2-13-28-16-22(29)20(15-23(28)30)26-24(31)21(14-18-9-5-3-6-10-18)27-25(32)33-17-19-11-7-4-8-12-19/h3-12,20-21H,2,13-17H2,1H3,(H,26,31)(H,27,32)/f/h26-27H

InChI_3D 1S/C25H29N3O5/c1-2-13-28-16-22(29)20(15-23(28)30)26-24(31)21(14-18-9-5-3-6-10-18)27-25(32)33-17-19-11-7-4-8-12-19/h3-12,20-21H,2,13-17H2,1H3,(H,26,31)(H,27,32)/t20-,21+/m1/s1

AuxInfo 1/1/N:20,23,1,2,3,4,5,6,7,8,9,10,24,21,18,17,22,11,12,19,25,13,14,15,16,27,28,26,29,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s14;s13s18;;s11;s12;s20;s23;s15s21;s14s17s24;s15s19;s16s25;d13;d14;d15;d16;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;/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;;0,5.0104,0;.656,-3.6897,0;4.8348,-2.4495,0;0,4.0104,0;0,3.0104,0;1.4227,-3.0477,0;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;-.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;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;1.7437,-3.431,0;1.6161,-1.2553,0;2.103,-1.9132,0;

Duplicates CHEMBL101306_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101306_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101306_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101306_s0.sdf

Formula	C₂₅H₂₉N₃O₅
MW	451.52
InChIKey	NZRHBUMQWGAXNG-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	3
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	2.04
logP	2.94
PSA	104.81
MR	126.153
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.56248
PM7_Total_Energy_ev	-5497.94979
PM7_Electronic_Energy_ev	-48155.14687
PM7_Dipole_Debye	3.51915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.751
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	471.85
PM7_COSMO_Volue_cubic_ang	557.21
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	9.751
PM7_Energy_Gap_ev	9.447
PM7_Global_Hardness_ev	4.7235
PM7_Global_Softness_ev	0.2117074203450831
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-1.180875
PM7_Electrophilicity_ev	2.6755325764793056
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-benzyl-2-[[(4~{R})-2,5-dioxo-1-propyl-4-piperidyl]amino]-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NC2C(=O)CN(C(=O)C2)CCC)NC(=O)OCc3ccccc3
Canonical_SMILES	CCCN1CC(=O)[C@@H](CC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChI	1/C25H29N3O5/c1-2-13-28-16-22(29)20(15-23(28)30)26-24(31)21(14-18-9-5-3-6-10-18)27-25(32)33-17-19-11-7-4-8-12-19/h3-12,20-21H,2,13-17H2,1H3,(H,26,31)(H,27,32)/f/h26-27H
InChI_3D	1S/C25H29N3O5/c1-2-13-28-16-22(29)20(15-23(28)30)26-24(31)21(14-18-9-5-3-6-10-18)27-25(32)33-17-19-11-7-4-8-12-19/h3-12,20-21H,2,13-17H2,1H3,(H,26,31)(H,27,32)/t20-,21+/m1/s1
AuxInfo	1/1/N:20,23,1,2,3,4,5,6,7,8,9,10,24,21,18,17,22,11,12,19,25,13,14,15,16,27,28,26,29,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s14;s13s18;;s11;s12;s20;s23;s15s21;s14s17s24;s15s19;s16s25;d13;d14;d15;d16;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;/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;;0,5.0104,0;.656,-3.6897,0;4.8348,-2.4495,0;0,4.0104,0;0,3.0104,0;1.4227,-3.0477,0;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;-.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;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;1.7437,-3.431,0;1.6161,-1.2553,0;2.103,-1.9132,0;
Duplicates	CHEMBL101306_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101306_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101306_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101306_s0.sdf