CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197095 (2539948)

Formula C₂₄H₂₆N₄O₄

MW 434.49

InChIKey YZZFMPHREKDPSY-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.1401

PSA 103.18

MR 118.388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.67149

PM7_Total_Energy_ev -5223.86836

PM7_Electronic_Energy_ev -49179.15452

PM7_Dipole_Debye 4.25637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.903

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 393.87

PM7_COSMO_Volue_cubic_ang 544.56

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 9.903

PM7_Energy_Gap_ev 9.18

PM7_Global_Hardness_ev 4.59

PM7_Global_Softness_ev 0.2178649237472767

PM7_Chemical_Potential_ev -5.313

PM7_Electronigativity_ev 5.313

PM7_Back_Donation_Energy_ev -1.1475

PM7_Electrophilicity_ev 3.074942156862745

OPENEYE_Name isopropyl (2~{R})-2-[[(2~{S})-2-(3-benzoylphenyl)propanoyl]amino]-3-(1,2,4-triazol-1-yl)propanoate

SMILES c1ccc(cc1)C(=O)c2cccc(c2)C(C(=O)NC(C(=O)OC(C)C)Cn3cncn3)C

Canonical_SMILES CC(OC(=O)[C@@H](Cn1cncn1)NC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C)C

InChI 1/C24H26N4O4/c1-16(2)32-24(31)21(13-28-15-25-14-26-28)27-23(30)17(3)19-10-7-11-20(12-19)22(29)18-8-5-4-6-9-18/h4-12,14-17,21H,13H2,1-3H3,(H,27,30)/f/h27H

InChI_3D 1S/C24H26N4O4/c1-16(2)32-24(31)21(13-28-15-25-14-26-28)27-23(30)17(3)19-10-7-11-20(12-19)22(29)18-8-5-4-6-9-18/h4-12,14-17,21H,13H2,1-3H3,(H,27,30)/t17-,21+/m0/s1

AuxInfo 1/1/N:19,20,18,1,2,3,4,5,6,8,7,9,21,10,11,24,22,12,14,13,23,15,16,17,25,26,28,27,29,30,31,32/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d9;d8s9;s12s13;;;;;;;s14s16s18;s17s21;s19s20;s10d11;d10;s11s21s26;s16s23;d15;d16;d17;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s28;/rC:9.5183,5.1692,0;9.0209,4.3017,0;9.0208,6.0367,0;5.2606,2.5679,0;8.0157,4.3016,0;8.0156,6.0366,0;5.7568,3.4361,0;4.2554,2.5663,0;4.2528,4.3013,0;;-1.308,.9518,0;7.5079,5.1691,0;5.258,4.3029,0;3.7464,3.4331,0;5.7579,5.1689,0;.9964,3.4289,0;-.5064,5.2926,0;1.9979,2.4304,0;-.6427,6.7924,0;1.3573,6.7954,0;-.5034,3.2926,0;1.9964,3.4304,0;-.5049,4.2926,0;.3573,6.7939,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.4951,4.2941,0;5.2579,6.0349,0;.4977,2.5621,0;-1.3732,5.7913,0;.3588,5.7939,0;10.0183,5.1693,0;9.2716,3.8691,0;9.2713,6.4694,0;5.5119,2.1356,0;7.767,3.8678,0;7.7668,6.4703,0;6.2568,3.4369,0;4.0074,2.1322,0;4.0034,4.7347,0;.2934,-.4049,0;-1.7836,1.1061,0;2.4979,2.4312,0;1.4979,2.4296,0;1.9987,1.9304,0;-.6435,7.2924,0;-.6419,6.2924,0;-1.1427,6.7916,0;1.3581,6.2954,0;1.3565,7.2954,0;1.8573,6.7962,0;-.0034,3.2934,0;-1.0034,3.2918,0;1.9957,3.9304,0;-1.0049,4.2918,0;.3565,7.2939,0;.7444,4.7275,0;

Duplicates CHEMBL5197095

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197095.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197095.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197095.sdf

Formula	C₂₄H₂₆N₄O₄
MW	434.49
InChIKey	YZZFMPHREKDPSY-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.1401
PSA	103.18
MR	118.388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.67149
PM7_Total_Energy_ev	-5223.86836
PM7_Electronic_Energy_ev	-49179.15452
PM7_Dipole_Debye	4.25637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.903
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	393.87
PM7_COSMO_Volue_cubic_ang	544.56
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	9.903
PM7_Energy_Gap_ev	9.18
PM7_Global_Hardness_ev	4.59
PM7_Global_Softness_ev	0.2178649237472767
PM7_Chemical_Potential_ev	-5.313
PM7_Electronigativity_ev	5.313
PM7_Back_Donation_Energy_ev	-1.1475
PM7_Electrophilicity_ev	3.074942156862745
OPENEYE_Name	isopropyl (2~{R})-2-[[(2~{S})-2-(3-benzoylphenyl)propanoyl]amino]-3-(1,2,4-triazol-1-yl)propanoate
SMILES	c1ccc(cc1)C(=O)c2cccc(c2)C(C(=O)NC(C(=O)OC(C)C)Cn3cncn3)C
Canonical_SMILES	CC(OC(=O)[C@@H](Cn1cncn1)NC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C)C
InChI	1/C24H26N4O4/c1-16(2)32-24(31)21(13-28-15-25-14-26-28)27-23(30)17(3)19-10-7-11-20(12-19)22(29)18-8-5-4-6-9-18/h4-12,14-17,21H,13H2,1-3H3,(H,27,30)/f/h27H
InChI_3D	1S/C24H26N4O4/c1-16(2)32-24(31)21(13-28-15-25-14-26-28)27-23(30)17(3)19-10-7-11-20(12-19)22(29)18-8-5-4-6-9-18/h4-12,14-17,21H,13H2,1-3H3,(H,27,30)/t17-,21+/m0/s1
AuxInfo	1/1/N:19,20,18,1,2,3,4,5,6,8,7,9,21,10,11,24,22,12,14,13,23,15,16,17,25,26,28,27,29,30,31,32/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d9;d8s9;s12s13;;;;;;;s14s16s18;s17s21;s19s20;s10d11;d10;s11s21s26;s16s23;d15;d16;d17;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s28;/rC:9.5183,5.1692,0;9.0209,4.3017,0;9.0208,6.0367,0;5.2606,2.5679,0;8.0157,4.3016,0;8.0156,6.0366,0;5.7568,3.4361,0;4.2554,2.5663,0;4.2528,4.3013,0;;-1.308,.9518,0;7.5079,5.1691,0;5.258,4.3029,0;3.7464,3.4331,0;5.7579,5.1689,0;.9964,3.4289,0;-.5064,5.2926,0;1.9979,2.4304,0;-.6427,6.7924,0;1.3573,6.7954,0;-.5034,3.2926,0;1.9964,3.4304,0;-.5049,4.2926,0;.3573,6.7939,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.4951,4.2941,0;5.2579,6.0349,0;.4977,2.5621,0;-1.3732,5.7913,0;.3588,5.7939,0;10.0183,5.1693,0;9.2716,3.8691,0;9.2713,6.4694,0;5.5119,2.1356,0;7.767,3.8678,0;7.7668,6.4703,0;6.2568,3.4369,0;4.0074,2.1322,0;4.0034,4.7347,0;.2934,-.4049,0;-1.7836,1.1061,0;2.4979,2.4312,0;1.4979,2.4296,0;1.9987,1.9304,0;-.6435,7.2924,0;-.6419,6.2924,0;-1.1427,6.7916,0;1.3581,6.2954,0;1.3565,7.2954,0;1.8573,6.7962,0;-.0034,3.2934,0;-1.0034,3.2918,0;1.9957,3.9304,0;-1.0049,4.2918,0;.3565,7.2939,0;.7444,4.7275,0;
Duplicates	CHEMBL5197095
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197095.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197095.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197095.sdf