CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194438 (2537047)

Formula C₂₁H₂₃N₃O₄

MW 381.43

InChIKey OCNSZAISXFTBEG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.8973

PSA 82.45

MR 105.103

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.5238

PM7_Total_Energy_ev -4628.81519

PM7_Electronic_Energy_ev -38760.54989

PM7_Dipole_Debye 2.6185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 381.24

PM7_COSMO_Volue_cubic_ang 467.68

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 2.88911157455683

OPENEYE_Name methyl (2~{R})-3-imidazol-1-yl-2-[[(2~{S})-2-(6-methoxy-2-naphthyl)propanoyl]amino]propanoate

SMILES c1cc(cc2c1cc(cc2)OC)C(C(=O)NC(C(=O)OC)Cn3ccnc3)C

Canonical_SMILES COC(=O)[C@@H](Cn1cncc1)NC(=O)[C@H](c1ccc2c(c1)ccc(c2)OC)C

InChI 1/C21H23N3O4/c1-14(15-4-5-17-11-18(27-2)7-6-16(17)10-15)20(25)23-19(21(26)28-3)12-24-9-8-22-13-24/h4-11,13-14,19H,12H2,1-3H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H23N3O4/c1-14(15-4-5-17-11-18(27-2)7-6-16(17)10-15)20(25)23-19(21(26)28-3)12-24-9-8-22-13-24/h4-11,13-14,19H,12H2,1-3H3,(H,23,25)/t14-,19+/m0/s1

AuxInfo 1/1/N:16,17,18,3,1,2,4,7,8,5,6,19,9,20,12,10,11,13,21,14,15,22,24,23,25,26,27,28/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;d7;;s2s5;s1s6d10;s3d5;s4d6;;;;;;;s12s14s16;s15s19;s7d9;s8s9s19;s14s21;d14;d15;s13s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s24;/rC:-4.4948,3.6626,0;-3.6126,1.1557,0;-3.6226,4.1629,0;-4.4806,.6493,0;-2.75,2.6621,0;-5.3561,2.1584,0;;-.3065,.9519,0;1.3131,.9519,0;-3.6142,2.1557,0;-4.486,2.6571,0;-2.7501,3.6626,0;-5.3524,1.1508,0;-.3707,5.0413,0;1.4976,3.5441,0;-1.7373,5.4052,0;-7.0844,1.1461,0;2.9963,4.4124,0;.4992,2.5426,0;-1.2359,4.5399,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;.4961,4.5426,0;-.3722,6.0413,0;1.999,2.6789,0;-6.217,.6484,0;1.9963,4.4109,0;-4.9286,3.9113,0;-3.1788,.907,0;-3.6226,4.6629,0;-4.479,.1494,0;-2.3162,2.4135,0;-5.7892,2.4083,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-2.1699,5.1545,0;-1.3046,5.6559,0;-1.9879,5.8378,0;-6.8356,1.5798,0;-7.3332,.7124,0;-7.5181,1.395,0;2.9956,4.9124,0;2.9971,3.9124,0;3.4963,4.4132,0;.9992,2.5434,0;-.0008,2.5418,0;-.9853,4.1073,0;-.0024,3.5418,0;.9287,4.7933,0;

Duplicates CHEMBL5194438

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194438.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194438.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194438.sdf

Formula	C₂₁H₂₃N₃O₄
MW	381.43
InChIKey	OCNSZAISXFTBEG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.8973
PSA	82.45
MR	105.103
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.5238
PM7_Total_Energy_ev	-4628.81519
PM7_Electronic_Energy_ev	-38760.54989
PM7_Dipole_Debye	2.6185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	381.24
PM7_COSMO_Volue_cubic_ang	467.68
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	2.88911157455683
OPENEYE_Name	methyl (2~{R})-3-imidazol-1-yl-2-[[(2~{S})-2-(6-methoxy-2-naphthyl)propanoyl]amino]propanoate
SMILES	c1cc(cc2c1cc(cc2)OC)C(C(=O)NC(C(=O)OC)Cn3ccnc3)C
Canonical_SMILES	COC(=O)[C@@H](Cn1cncc1)NC(=O)[C@H](c1ccc2c(c1)ccc(c2)OC)C
InChI	1/C21H23N3O4/c1-14(15-4-5-17-11-18(27-2)7-6-16(17)10-15)20(25)23-19(21(26)28-3)12-24-9-8-22-13-24/h4-11,13-14,19H,12H2,1-3H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H23N3O4/c1-14(15-4-5-17-11-18(27-2)7-6-16(17)10-15)20(25)23-19(21(26)28-3)12-24-9-8-22-13-24/h4-11,13-14,19H,12H2,1-3H3,(H,23,25)/t14-,19+/m0/s1
AuxInfo	1/1/N:16,17,18,3,1,2,4,7,8,5,6,19,9,20,12,10,11,13,21,14,15,22,24,23,25,26,27,28/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;d7;;s2s5;s1s6d10;s3d5;s4d6;;;;;;;s12s14s16;s15s19;s7d9;s8s9s19;s14s21;d14;d15;s13s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s24;/rC:-4.4948,3.6626,0;-3.6126,1.1557,0;-3.6226,4.1629,0;-4.4806,.6493,0;-2.75,2.6621,0;-5.3561,2.1584,0;;-.3065,.9519,0;1.3131,.9519,0;-3.6142,2.1557,0;-4.486,2.6571,0;-2.7501,3.6626,0;-5.3524,1.1508,0;-.3707,5.0413,0;1.4976,3.5441,0;-1.7373,5.4052,0;-7.0844,1.1461,0;2.9963,4.4124,0;.4992,2.5426,0;-1.2359,4.5399,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;.4961,4.5426,0;-.3722,6.0413,0;1.999,2.6789,0;-6.217,.6484,0;1.9963,4.4109,0;-4.9286,3.9113,0;-3.1788,.907,0;-3.6226,4.6629,0;-4.479,.1494,0;-2.3162,2.4135,0;-5.7892,2.4083,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-2.1699,5.1545,0;-1.3046,5.6559,0;-1.9879,5.8378,0;-6.8356,1.5798,0;-7.3332,.7124,0;-7.5181,1.395,0;2.9956,4.9124,0;2.9971,3.9124,0;3.4963,4.4132,0;.9992,2.5434,0;-.0008,2.5418,0;-.9853,4.1073,0;-.0024,3.5418,0;.9287,4.7933,0;
Duplicates	CHEMBL5194438
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194438.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194438.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194438.sdf