CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195478 (2538200)

Formula C₂₂H₂₉N₃O₄

MW 399.49

InChIKey WLXCENLBBWQJML-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.5512

PSA 104.37

MR 114.837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.45556

PM7_Total_Energy_ev -4834.23412

PM7_Electronic_Energy_ev -42581.6924

PM7_Dipole_Debye 7.68699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.69

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 411.51

PM7_COSMO_Volue_cubic_ang 510.43

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 9.69

PM7_Energy_Gap_ev 8.811

PM7_Global_Hardness_ev 4.4055

PM7_Global_Softness_ev 0.22698899103393486

PM7_Chemical_Potential_ev -5.2845

PM7_Electronigativity_ev 5.2845

PM7_Back_Donation_Energy_ev -1.101375

PM7_Electrophilicity_ev 3.169440500510725

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-formyl-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide

SMILES c1ccc(cc1)C=CC(=O)NC(C(=O)NC(C=O)CC2C(=O)NCC2)CC(C)C

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)CC(C)C)C[C@@H]1CCNC1=O

InChI 1/C22H29N3O4/c1-15(2)12-19(25-20(27)9-8-16-6-4-3-5-7-16)22(29)24-18(14-26)13-17-10-11-23-21(17)28/h3-9,14-15,17-19H,10-13H2,1-2H3,(H,23,28)(H,24,29)(H,25,27)/f/h23-25H

InChI_3D 1S/C22H29N3O4/c1-15(2)12-19(25-20(27)9-8-16-6-4-3-5-7-16)22(29)24-18(14-26)13-17-10-11-23-21(17)28/h3-9,14-15,17-19H,10-13H2,1-2H3,(H,23,28)(H,24,29)(H,25,27)/b9-8+/t17-,18-,19-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,5,8,9,13,14,19,18,10,22,6,15,20,21,11,7,12,23,25,24,27,28,26,29/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;w8;;s9;;;s13;s7s13;;;s15;;s10s18;s12s19;s16s17s19;s7s14;s11s21;s12s20;d7;d10;d11;d12;s1;s2;s3;s4;s5;s8;s9;s10;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;/rC:3.3992,-8.4103,0;2.4049,-8.5169,0;3.8094,-7.4983,0;1.8147,-7.7031,0;3.2193,-6.6845,0;2.2189,-6.7828,0;-1.308,.9518,0;1.6319,-5.9733,0;.6373,-6.077,0;.2782,-2.6315,0;.0502,-5.2674,0;-2.1186,-3.752,0;;.3118,.9518,0;-1.0015,0,0;-2.5635,-6.5453,0;-3.9601,-6.3228,0;-.8201,-1.7406,0;-2.341,-5.1486,0;-.7164,-2.7352,0;-1.5315,-4.5616,0;-3.1506,-5.7357,0;-.5007,1.5426,0;-.9444,-5.3711,0;-1.7111,-2.8388,0;-2.2592,1.2604,0;.8653,-3.4411,0;.4577,-4.3542,0;-3.1132,-3.8557,0;3.6927,-8.8151,0;2.2018,-8.9738,0;4.3068,-7.4472,0;1.3176,-7.7564,0;3.4244,-6.2286,0;1.8356,-5.5167,0;.4335,-6.5336,0;.4819,-2.1749,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-2.9683,-6.8388,0;-2.1587,-6.2517,0;-2.27,-6.95,0;-3.6666,-6.7276,0;-4.2536,-5.918,0;-4.3649,-6.6163,0;-.3228,-1.6887,0;-1.3174,-1.7924,0;-2.0475,-5.5534,0;-2.6346,-4.7439,0;-.6646,-3.2325,0;-1.1267,-4.268,0;-3.4441,-5.331,0;-.5015,2.0426,0;-1.1482,-5.8277,0;-2.0046,-2.4341,0;

Duplicates CHEMBL5195478

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195478.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195478.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195478.sdf

Formula	C₂₂H₂₉N₃O₄
MW	399.49
InChIKey	WLXCENLBBWQJML-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.5512
PSA	104.37
MR	114.837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.45556
PM7_Total_Energy_ev	-4834.23412
PM7_Electronic_Energy_ev	-42581.6924
PM7_Dipole_Debye	7.68699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.69
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	411.51
PM7_COSMO_Volue_cubic_ang	510.43
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	9.69
PM7_Energy_Gap_ev	8.811
PM7_Global_Hardness_ev	4.4055
PM7_Global_Softness_ev	0.22698899103393486
PM7_Chemical_Potential_ev	-5.2845
PM7_Electronigativity_ev	5.2845
PM7_Back_Donation_Energy_ev	-1.101375
PM7_Electrophilicity_ev	3.169440500510725
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-formyl-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide
SMILES	c1ccc(cc1)C=CC(=O)NC(C(=O)NC(C=O)CC2C(=O)NCC2)CC(C)C
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)CC(C)C)C[C@@H]1CCNC1=O
InChI	1/C22H29N3O4/c1-15(2)12-19(25-20(27)9-8-16-6-4-3-5-7-16)22(29)24-18(14-26)13-17-10-11-23-21(17)28/h3-9,14-15,17-19H,10-13H2,1-2H3,(H,23,28)(H,24,29)(H,25,27)/f/h23-25H
InChI_3D	1S/C22H29N3O4/c1-15(2)12-19(25-20(27)9-8-16-6-4-3-5-7-16)22(29)24-18(14-26)13-17-10-11-23-21(17)28/h3-9,14-15,17-19H,10-13H2,1-2H3,(H,23,28)(H,24,29)(H,25,27)/b9-8+/t17-,18-,19-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,5,8,9,13,14,19,18,10,22,6,15,20,21,11,7,12,23,25,24,27,28,26,29/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;w8;;s9;;;s13;s7s13;;;s15;;s10s18;s12s19;s16s17s19;s7s14;s11s21;s12s20;d7;d10;d11;d12;s1;s2;s3;s4;s5;s8;s9;s10;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;/rC:3.3992,-8.4103,0;2.4049,-8.5169,0;3.8094,-7.4983,0;1.8147,-7.7031,0;3.2193,-6.6845,0;2.2189,-6.7828,0;-1.308,.9518,0;1.6319,-5.9733,0;.6373,-6.077,0;.2782,-2.6315,0;.0502,-5.2674,0;-2.1186,-3.752,0;;.3118,.9518,0;-1.0015,0,0;-2.5635,-6.5453,0;-3.9601,-6.3228,0;-.8201,-1.7406,0;-2.341,-5.1486,0;-.7164,-2.7352,0;-1.5315,-4.5616,0;-3.1506,-5.7357,0;-.5007,1.5426,0;-.9444,-5.3711,0;-1.7111,-2.8388,0;-2.2592,1.2604,0;.8653,-3.4411,0;.4577,-4.3542,0;-3.1132,-3.8557,0;3.6927,-8.8151,0;2.2018,-8.9738,0;4.3068,-7.4472,0;1.3176,-7.7564,0;3.4244,-6.2286,0;1.8356,-5.5167,0;.4335,-6.5336,0;.4819,-2.1749,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-2.9683,-6.8388,0;-2.1587,-6.2517,0;-2.27,-6.95,0;-3.6666,-6.7276,0;-4.2536,-5.918,0;-4.3649,-6.6163,0;-.3228,-1.6887,0;-1.3174,-1.7924,0;-2.0475,-5.5534,0;-2.6346,-4.7439,0;-.6646,-3.2325,0;-1.1267,-4.268,0;-3.4441,-5.331,0;-.5015,2.0426,0;-1.1482,-5.8277,0;-2.0046,-2.4341,0;
Duplicates	CHEMBL5195478
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195478.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195478.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195478.sdf