CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195656 (2538389)

Formula C₂₀H₃₃N₃O₅

MW 395.5

InChIKey JAZGKZKQQSCVMM-CMJFTGLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.7805

PSA 113.6

MR 108.62

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.30871

PM7_Total_Energy_ev -4939.31767

PM7_Electronic_Energy_ev -44416.28062

PM7_Dipole_Debye 7.6468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.499

PM7_LUMO_Energy_ev 0.353

PM7_COSMO_Area_square_ang 398.29

PM7_COSMO_Volue_cubic_ang 500.71

PM7_Electron_Affinity_ev -0.353

PM7_Ionization_Energy_ev 9.499

PM7_Energy_Gap_ev 9.852

PM7_Global_Hardness_ev 4.926

PM7_Global_Softness_ev 0.20300446609825415

PM7_Chemical_Potential_ev -4.573

PM7_Electronigativity_ev 4.573

PM7_Back_Donation_Energy_ev -1.2315

PM7_Electrophilicity_ev 2.122648091758019

OPENEYE_Name cyclohexyl ~{N}-[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{R})-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-3-methyl-butyl]carbamate

SMILES C1(=O)C(CCN1)CC(C=O)NC(=O)C(CC(C)C)NC(=O)OC2CCCCC2

Canonical_SMILES O=C[C@H](C[C@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)OC1CCCCC1)CC(C)C

InChI 1/C20H33N3O5/c1-13(2)10-17(23-20(27)28-16-6-4-3-5-7-16)19(26)22-15(12-24)11-14-8-9-21-18(14)25/h12-17H,3-11H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)/f/h21-23H

InChI_3D 1S/C20H33N3O5/c1-13(2)10-17(23-20(27)28-16-6-4-3-5-7-16)19(26)22-15(12-24)11-14-8-9-21-18(14)25/h12-17H,3-11H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)/t14-,15+,17+/m1/s1

AuxInfo 1/1/N:14,15,5,6,7,8,9,10,11,17,16,2,20,12,18,13,19,1,3,4,21,22,23,25,24,26,27,28/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;;s10;s1s10;s8s9;;;s12;;s2s16;s3s17;s14s15s17;s1s11;s3s18;s4s19;d1;d2;d3;d4;s4s13;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;/rC:-1.308,.9518,0;-1.7111,-2.8388,0;-1.4223,-4.3169,0;.263,-6.0174,0;4.2362,-7.8146,0;3.9623,-6.8528,0;3.5444,-8.5367,0;2.9867,-6.6107,0;2.5688,-8.2946,0;;.3118,.9518,0;-1.0015,0,0;2.285,-7.3304,0;-2.1059,-7.4044,0;-1.0077,-8.2953,0;-.8201,-1.7406,0;-1.215,-6.3061,0;-.7164,-2.7352,0;-1.3187,-5.3115,0;-1.1113,-7.3007,0;-.5007,1.5426,0;-.6128,-3.7298,0;-.324,-5.2078,0;-2.2592,1.2604,0;-2.2981,-2.0293,0;-2.3355,-3.9093,0;-.1445,-6.9306,0;1.2577,-5.9137,0;-1.9148,-3.2954,0;4.531,-8.2185,0;4.6856,-7.5954,0;4.4596,-6.801,0;3.9972,-6.354,0;3.342,-8.9939,0;3.9598,-8.8151,0;3.1905,-6.1541,0;2.573,-6.3299,0;2.0718,-8.3494,0;2.5355,-8.7935,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;1.8363,-7.5509,0;-2.1578,-6.9071,0;-2.0541,-7.9017,0;-2.6033,-7.4562,0;-1.505,-8.3472,0;-.5104,-8.2435,0;-.9558,-8.7926,0;-1.3174,-1.7924,0;-.3228,-1.6887,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;-.2191,-2.6834,0;-1.816,-5.3633,0;-.614,-7.2489,0;-.5015,2.0426,0;-.1562,-3.9336,0;-.1203,-4.7512,0;

Duplicates CHEMBL5195656

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195656.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195656.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195656.sdf

Formula	C₂₀H₃₃N₃O₅
MW	395.5
InChIKey	JAZGKZKQQSCVMM-CMJFTGLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.7805
PSA	113.6
MR	108.62
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.30871
PM7_Total_Energy_ev	-4939.31767
PM7_Electronic_Energy_ev	-44416.28062
PM7_Dipole_Debye	7.6468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.499
PM7_LUMO_Energy_ev	0.353
PM7_COSMO_Area_square_ang	398.29
PM7_COSMO_Volue_cubic_ang	500.71
PM7_Electron_Affinity_ev	-0.353
PM7_Ionization_Energy_ev	9.499
PM7_Energy_Gap_ev	9.852
PM7_Global_Hardness_ev	4.926
PM7_Global_Softness_ev	0.20300446609825415
PM7_Chemical_Potential_ev	-4.573
PM7_Electronigativity_ev	4.573
PM7_Back_Donation_Energy_ev	-1.2315
PM7_Electrophilicity_ev	2.122648091758019
OPENEYE_Name	cyclohexyl ~{N}-[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{R})-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	C1(=O)C(CCN1)CC(C=O)NC(=O)C(CC(C)C)NC(=O)OC2CCCCC2
Canonical_SMILES	O=C[C@H](C[C@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)OC1CCCCC1)CC(C)C
InChI	1/C20H33N3O5/c1-13(2)10-17(23-20(27)28-16-6-4-3-5-7-16)19(26)22-15(12-24)11-14-8-9-21-18(14)25/h12-17H,3-11H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)/f/h21-23H
InChI_3D	1S/C20H33N3O5/c1-13(2)10-17(23-20(27)28-16-6-4-3-5-7-16)19(26)22-15(12-24)11-14-8-9-21-18(14)25/h12-17H,3-11H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)/t14-,15+,17+/m1/s1
AuxInfo	1/1/N:14,15,5,6,7,8,9,10,11,17,16,2,20,12,18,13,19,1,3,4,21,22,23,25,24,26,27,28/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;;s10;s1s10;s8s9;;;s12;;s2s16;s3s17;s14s15s17;s1s11;s3s18;s4s19;d1;d2;d3;d4;s4s13;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;/rC:-1.308,.9518,0;-1.7111,-2.8388,0;-1.4223,-4.3169,0;.263,-6.0174,0;4.2362,-7.8146,0;3.9623,-6.8528,0;3.5444,-8.5367,0;2.9867,-6.6107,0;2.5688,-8.2946,0;;.3118,.9518,0;-1.0015,0,0;2.285,-7.3304,0;-2.1059,-7.4044,0;-1.0077,-8.2953,0;-.8201,-1.7406,0;-1.215,-6.3061,0;-.7164,-2.7352,0;-1.3187,-5.3115,0;-1.1113,-7.3007,0;-.5007,1.5426,0;-.6128,-3.7298,0;-.324,-5.2078,0;-2.2592,1.2604,0;-2.2981,-2.0293,0;-2.3355,-3.9093,0;-.1445,-6.9306,0;1.2577,-5.9137,0;-1.9148,-3.2954,0;4.531,-8.2185,0;4.6856,-7.5954,0;4.4596,-6.801,0;3.9972,-6.354,0;3.342,-8.9939,0;3.9598,-8.8151,0;3.1905,-6.1541,0;2.573,-6.3299,0;2.0718,-8.3494,0;2.5355,-8.7935,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;1.8363,-7.5509,0;-2.1578,-6.9071,0;-2.0541,-7.9017,0;-2.6033,-7.4562,0;-1.505,-8.3472,0;-.5104,-8.2435,0;-.9558,-8.7926,0;-1.3174,-1.7924,0;-.3228,-1.6887,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;-.2191,-2.6834,0;-1.816,-5.3633,0;-.614,-7.2489,0;-.5015,2.0426,0;-.1562,-3.9336,0;-.1203,-4.7512,0;
Duplicates	CHEMBL5195656
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195656.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195656.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195656.sdf