CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191122 (2533408)

Formula C₂₃H₂₇N₃O₄

MW 409.48

InChIKey BLQJUVONQKHQDR-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

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 2.84

logP 3.6759

PSA 82.45

MR 114.717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.97633

PM7_Total_Energy_ev -4928.9807

PM7_Electronic_Energy_ev -44142.72536

PM7_Dipole_Debye 3.56415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 402.57

PM7_COSMO_Volue_cubic_ang 519.6

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 2.9142334398226626

OPENEYE_Name isopropyl (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(C)C)Cn3ccnc3)C

Canonical_SMILES COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)N[C@@H](C(=O)OC(C)C)Cn1cncc1)C

InChI 1/C23H27N3O4/c1-15(2)30-23(28)21(13-26-10-9-24-14-26)25-22(27)16(3)17-5-6-19-12-20(29-4)8-7-18(19)11-17/h5-12,14-16,21H,13H2,1-4H3,(H,25,27)/f/h25H

InChI_3D 1S/C23H27N3O4/c1-15(2)30-23(28)21(13-26-10-9-24-14-26)25-22(27)16(3)17-5-6-19-12-20(29-4)8-7-18(19)11-17/h5-12,14-16,21H,13H2,1-4H3,(H,25,27)/t16-,21+/m0/s1

AuxInfo 1/1/N:17,18,16,19,3,1,2,4,7,8,5,6,20,9,23,21,12,10,11,13,22,14,15,24,26,25,27,28,29,30/E:(1,2)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;d7;;s2s5;s1s6d10;s3d5;s4d6;;;;;;;;s12s14s16;s15s20;s17s18;s7d9;s8s9s20;s14s22;d14;d15;s13s19;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s26;/rC:6.2588,2.5607,0;6.7482,5.1729,0;5.2532,2.5636,0;7.753,5.1774,0;5.248,4.2996,0;7.7567,3.4328,0;;-.3065,.9519,0;1.3131,.9519,0;6.2496,4.3061,0;6.7539,3.4359,0;4.7478,3.4331,0;8.2573,4.3073,0;1.9978,3.4289,0;-.5035,4.2911,0;2.9993,2.4304,0;-3.0048,5.1533,0;-2.0033,4.1548,0;9.7597,3.4453,0;.498,3.2926,0;2.9978,3.4304,0;.4965,4.2926,0;-2.0048,5.1548,0;1.0014,0,0;.5007,1.5426,0;1.4965,4.2941,0;1.4991,2.5621,0;-1.0022,3.4243,0;9.2573,4.31,0;-1.0048,5.1563,0;6.51,2.1285,0;6.4969,5.6052,0;5.0033,2.1306,0;8.0017,5.6112,0;4.9966,4.7318,0;8.0069,2.9998,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;3.4993,2.4312,0;2.4993,2.4296,0;3.0001,1.9304,0;-3.0056,5.6533,0;-3.0041,4.6533,0;-3.5048,5.1525,0;-2.5033,4.154,0;-1.5033,4.1556,0;-2.0025,3.6548,0;9.3273,3.1941,0;10.192,3.6965,0;10.0108,3.013,0;-.002,3.2918,0;.998,3.2934,0;2.9971,3.9304,0;.4957,4.7926,0;-2.0056,5.6548,0;1.7458,4.7275,0;

Duplicates CHEMBL5191122

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191122.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191122.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191122.sdf

Formula	C₂₃H₂₇N₃O₄
MW	409.48
InChIKey	BLQJUVONQKHQDR-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
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	2.84
logP	3.6759
PSA	82.45
MR	114.717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.97633
PM7_Total_Energy_ev	-4928.9807
PM7_Electronic_Energy_ev	-44142.72536
PM7_Dipole_Debye	3.56415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	402.57
PM7_COSMO_Volue_cubic_ang	519.6
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	2.9142334398226626
OPENEYE_Name	isopropyl (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(C)C)Cn3ccnc3)C
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)N[C@@H](C(=O)OC(C)C)Cn1cncc1)C
InChI	1/C23H27N3O4/c1-15(2)30-23(28)21(13-26-10-9-24-14-26)25-22(27)16(3)17-5-6-19-12-20(29-4)8-7-18(19)11-17/h5-12,14-16,21H,13H2,1-4H3,(H,25,27)/f/h25H
InChI_3D	1S/C23H27N3O4/c1-15(2)30-23(28)21(13-26-10-9-24-14-26)25-22(27)16(3)17-5-6-19-12-20(29-4)8-7-18(19)11-17/h5-12,14-16,21H,13H2,1-4H3,(H,25,27)/t16-,21+/m0/s1
AuxInfo	1/1/N:17,18,16,19,3,1,2,4,7,8,5,6,20,9,23,21,12,10,11,13,22,14,15,24,26,25,27,28,29,30/E:(1,2)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;d7;;s2s5;s1s6d10;s3d5;s4d6;;;;;;;;s12s14s16;s15s20;s17s18;s7d9;s8s9s20;s14s22;d14;d15;s13s19;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s26;/rC:6.2588,2.5607,0;6.7482,5.1729,0;5.2532,2.5636,0;7.753,5.1774,0;5.248,4.2996,0;7.7567,3.4328,0;;-.3065,.9519,0;1.3131,.9519,0;6.2496,4.3061,0;6.7539,3.4359,0;4.7478,3.4331,0;8.2573,4.3073,0;1.9978,3.4289,0;-.5035,4.2911,0;2.9993,2.4304,0;-3.0048,5.1533,0;-2.0033,4.1548,0;9.7597,3.4453,0;.498,3.2926,0;2.9978,3.4304,0;.4965,4.2926,0;-2.0048,5.1548,0;1.0014,0,0;.5007,1.5426,0;1.4965,4.2941,0;1.4991,2.5621,0;-1.0022,3.4243,0;9.2573,4.31,0;-1.0048,5.1563,0;6.51,2.1285,0;6.4969,5.6052,0;5.0033,2.1306,0;8.0017,5.6112,0;4.9966,4.7318,0;8.0069,2.9998,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;3.4993,2.4312,0;2.4993,2.4296,0;3.0001,1.9304,0;-3.0056,5.6533,0;-3.0041,4.6533,0;-3.5048,5.1525,0;-2.5033,4.154,0;-1.5033,4.1556,0;-2.0025,3.6548,0;9.3273,3.1941,0;10.192,3.6965,0;10.0108,3.013,0;-.002,3.2918,0;.998,3.2934,0;2.9971,3.9304,0;.4957,4.7926,0;-2.0056,5.6548,0;1.7458,4.7275,0;
Duplicates	CHEMBL5191122
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191122.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191122.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191122.sdf