CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100895_s0 (941)

Formula C₂₅H₂₉N₃O₆

MW 467.52

InChIKey YRCROVCKXYLDOZ-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 2.1764

PSA 114.04

MR 127.238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.18699

PM7_Total_Energy_ev -5792.50654

PM7_Electronic_Energy_ev -50943.22089

PM7_Dipole_Debye 5.09577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -0.24

PM7_COSMO_Area_square_ang 481.7

PM7_COSMO_Volue_cubic_ang 571.82

PM7_Electron_Affinity_ev 0.24

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 9.432

PM7_Global_Hardness_ev 4.716

PM7_Global_Softness_ev 0.21204410517387617

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -1.179

PM7_Electrophilicity_ev 2.6041068702290078

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

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

Canonical_SMILES COCCN1CC(=O)[C@@H](CC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

InChI 1/C25H29N3O6/c1-33-13-12-28-16-22(29)20(15-23(28)30)26-24(31)21(14-18-8-4-2-5-9-18)27-25(32)34-17-19-10-6-3-7-11-19/h2-11,20-21H,12-17H2,1H3,(H,26,31)(H,27,32)/f/h26-27H

InChI_3D 1S/C25H29N3O6/c1-33-13-12-28-16-22(29)20(15-23(28)30)26-24(31)21(14-18-8-4-2-5-9-18)27-25(32)34-17-19-10-6-3-7-11-19/h2-11,20-21H,12-17H2,1H3,(H,26,31)(H,27,32)/t20-,21+/m1/s1

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,23,24,21,18,17,22,11,12,19,25,13,14,15,16,27,28,26,29,30,31,32,34,33/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s14;s13s18;;s11;s12;;s23;s15s21;s14s17s23;s15s19;s16s25;d13;d14;d15;d16;s16s22;s20s24;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;;-3,3.7604,0;.656,-3.6897,0;4.8348,-2.4495,0;0,3.7604,0;-1,3.7604,0;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;-2,3.7604,0;-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;-3,3.2604,0;-3,4.2604,0;-3.5,3.7604,0;.9771,-4.0731,0;.335,-3.3064,0;4.6633,-2.9191,0;5.0062,-1.9798,0;.5,3.7604,0;0,4.2604,0;-1,3.2604,0;-1,4.2604,0;1.7437,-3.431,0;1.6161,-1.2553,0;2.103,-1.9132,0;

Duplicates CHEMBL100895_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100895_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100895_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100895_s0.sdf

Formula	C₂₅H₂₉N₃O₆
MW	467.52
InChIKey	YRCROVCKXYLDOZ-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	2.1764
PSA	114.04
MR	127.238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.18699
PM7_Total_Energy_ev	-5792.50654
PM7_Electronic_Energy_ev	-50943.22089
PM7_Dipole_Debye	5.09577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-0.24
PM7_COSMO_Area_square_ang	481.7
PM7_COSMO_Volue_cubic_ang	571.82
PM7_Electron_Affinity_ev	0.24
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	9.432
PM7_Global_Hardness_ev	4.716
PM7_Global_Softness_ev	0.21204410517387617
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-1.179
PM7_Electrophilicity_ev	2.6041068702290078
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-benzyl-2-[[(4~{R})-1-(2-methoxyethyl)-2,5-dioxo-4-piperidyl]amino]-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NC2C(=O)CN(C(=O)C2)CCOC)NC(=O)OCc3ccccc3
Canonical_SMILES	COCCN1CC(=O)[C@@H](CC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChI	1/C25H29N3O6/c1-33-13-12-28-16-22(29)20(15-23(28)30)26-24(31)21(14-18-8-4-2-5-9-18)27-25(32)34-17-19-10-6-3-7-11-19/h2-11,20-21H,12-17H2,1H3,(H,26,31)(H,27,32)/f/h26-27H
InChI_3D	1S/C25H29N3O6/c1-33-13-12-28-16-22(29)20(15-23(28)30)26-24(31)21(14-18-8-4-2-5-9-18)27-25(32)34-17-19-10-6-3-7-11-19/h2-11,20-21H,12-17H2,1H3,(H,26,31)(H,27,32)/t20-,21+/m1/s1
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,23,24,21,18,17,22,11,12,19,25,13,14,15,16,27,28,26,29,30,31,32,34,33/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s14;s13s18;;s11;s12;;s23;s15s21;s14s17s23;s15s19;s16s25;d13;d14;d15;d16;s16s22;s20s24;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;;-3,3.7604,0;.656,-3.6897,0;4.8348,-2.4495,0;0,3.7604,0;-1,3.7604,0;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;-2,3.7604,0;-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;-3,3.2604,0;-3,4.2604,0;-3.5,3.7604,0;.9771,-4.0731,0;.335,-3.3064,0;4.6633,-2.9191,0;5.0062,-1.9798,0;.5,3.7604,0;0,4.2604,0;-1,3.2604,0;-1,4.2604,0;1.7437,-3.431,0;1.6161,-1.2553,0;2.103,-1.9132,0;
Duplicates	CHEMBL100895_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100895_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100895_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100895_s0.sdf