CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186446 (2528298)

Formula C₂₅H₂₇N₃O₄

MW 433.51

InChIKey IYYZMCWTOMILGT-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

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 2.71

logP 3.2679

PSA 104.37

MR 124.903

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.2629

PM7_Total_Energy_ev -5175.02484

PM7_Electronic_Energy_ev -44191.90804

PM7_Dipole_Debye 4.3077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 467.28

PM7_COSMO_Volue_cubic_ang 532.43

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 8.933

PM7_Global_Hardness_ev 4.4665

PM7_Global_Softness_ev 0.2238889510802642

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -1.116625

PM7_Electrophilicity_ev 2.980011222433673

OPENEYE_Name (~{E})-~{N}-[(1~{S})-2-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]amino]-2-oxo-1-phenyl-ethyl]-3-phenyl-prop-2-enamide

SMILES c1ccc(cc1)C=CC(=O)NC(c2ccccc2)C(=O)NC(C=O)CC3C(=O)NCCC3

Canonical_SMILES O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](c1ccccc1)NC(=O)/C=C/c1ccccc1

InChI 1/C25H27N3O4/c29-17-21(16-20-12-7-15-26-24(20)31)27-25(32)23(19-10-5-2-6-11-19)28-22(30)14-13-18-8-3-1-4-9-18/h1-6,8-11,13-14,17,20-21,23H,7,12,15-16H2,(H,26,31)(H,27,32)(H,28,30)/f/h26-28H

InChI_3D 1S/C25H27N3O4/c29-17-21(16-20-12-7-15-26-24(20)31)27-25(32)23(19-10-5-2-6-11-19)28-22(30)14-13-18-8-3-1-4-9-18/h1-6,8-11,13-14,17,20-21,23H,7,12,15-16H2,(H,26,31)(H,27,32)(H,28,30)/b14-13+/t20-,21-,23-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,19,7,8,9,10,20,14,15,21,23,16,11,12,22,25,17,24,13,18,26,28,27,30,31,29,32/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;w14;;s15;;;s19;s19;s13s20;s22;s12s18;s16s23;s13s21;s17s24;s18s25;d13;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s25;s26;s27;s28;/rC:-8.0803,-4.318,0;1.6969,-6.0133,0;-7.3174,-3.6715,0;-7.9076,-5.303,0;1.5242,-5.0283,0;.934,-6.6598,0;-6.3721,-4.0134,0;-6.9624,-5.6449,0;.579,-4.6863,0;-.0113,-6.3178,0;-6.1898,-5.0019,0;-.1936,-5.3293,0;-.8675,1.5027,0;-5.2495,-5.3421,0;-4.4847,-4.6978,0;-2.7434,-1.7483,0;-3.5443,-5.038,0;-1.499,-3.7936,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-1.4629,-1.1481,0;-1.8392,-4.734,0;-1.8031,-2.0885,0;0,2.0104,0;-2.7795,-4.3938,0;-2.1433,-3.0288,0;-1.735,2.0001,0;-2.919,-.7638,0;-3.3688,-6.0225,0;-.5145,-3.6181,0;-8.5505,-4.1479,0;2.1671,-6.1834,0;-7.4059,-3.1794,0;-8.2905,-5.6246,0;1.9071,-4.7067,0;1.0225,-7.1519,0;-5.9907,-3.6902,0;-6.8761,-6.1374,0;.4926,-4.1938,0;-.3927,-6.6411,0;-5.1617,-5.8343,0;-4.5725,-4.2056,0;-3.1258,-2.0704,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;-.9927,-1.3182,0;-1.933,-.978,0;-2.0093,-5.2041,0;-1.3329,-2.2586,0;0,2.5104,0;-2.8673,-3.9015,0;-2.6355,-3.1166,0;

Duplicates CHEMBL5186446

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186446.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186446.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186446.sdf

Formula	C₂₅H₂₇N₃O₄
MW	433.51
InChIKey	IYYZMCWTOMILGT-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
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	2.71
logP	3.2679
PSA	104.37
MR	124.903
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.2629
PM7_Total_Energy_ev	-5175.02484
PM7_Electronic_Energy_ev	-44191.90804
PM7_Dipole_Debye	4.3077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	467.28
PM7_COSMO_Volue_cubic_ang	532.43
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	8.933
PM7_Global_Hardness_ev	4.4665
PM7_Global_Softness_ev	0.2238889510802642
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-1.116625
PM7_Electrophilicity_ev	2.980011222433673
OPENEYE_Name	(~{E})-~{N}-[(1~{S})-2-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]amino]-2-oxo-1-phenyl-ethyl]-3-phenyl-prop-2-enamide
SMILES	c1ccc(cc1)C=CC(=O)NC(c2ccccc2)C(=O)NC(C=O)CC3C(=O)NCCC3
Canonical_SMILES	O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](c1ccccc1)NC(=O)/C=C/c1ccccc1
InChI	1/C25H27N3O4/c29-17-21(16-20-12-7-15-26-24(20)31)27-25(32)23(19-10-5-2-6-11-19)28-22(30)14-13-18-8-3-1-4-9-18/h1-6,8-11,13-14,17,20-21,23H,7,12,15-16H2,(H,26,31)(H,27,32)(H,28,30)/f/h26-28H
InChI_3D	1S/C25H27N3O4/c29-17-21(16-20-12-7-15-26-24(20)31)27-25(32)23(19-10-5-2-6-11-19)28-22(30)14-13-18-8-3-1-4-9-18/h1-6,8-11,13-14,17,20-21,23H,7,12,15-16H2,(H,26,31)(H,27,32)(H,28,30)/b14-13+/t20-,21-,23-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,19,7,8,9,10,20,14,15,21,23,16,11,12,22,25,17,24,13,18,26,28,27,30,31,29,32/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;w14;;s15;;;s19;s19;s13s20;s22;s12s18;s16s23;s13s21;s17s24;s18s25;d13;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s25;s26;s27;s28;/rC:-8.0803,-4.318,0;1.6969,-6.0133,0;-7.3174,-3.6715,0;-7.9076,-5.303,0;1.5242,-5.0283,0;.934,-6.6598,0;-6.3721,-4.0134,0;-6.9624,-5.6449,0;.579,-4.6863,0;-.0113,-6.3178,0;-6.1898,-5.0019,0;-.1936,-5.3293,0;-.8675,1.5027,0;-5.2495,-5.3421,0;-4.4847,-4.6978,0;-2.7434,-1.7483,0;-3.5443,-5.038,0;-1.499,-3.7936,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-1.4629,-1.1481,0;-1.8392,-4.734,0;-1.8031,-2.0885,0;0,2.0104,0;-2.7795,-4.3938,0;-2.1433,-3.0288,0;-1.735,2.0001,0;-2.919,-.7638,0;-3.3688,-6.0225,0;-.5145,-3.6181,0;-8.5505,-4.1479,0;2.1671,-6.1834,0;-7.4059,-3.1794,0;-8.2905,-5.6246,0;1.9071,-4.7067,0;1.0225,-7.1519,0;-5.9907,-3.6902,0;-6.8761,-6.1374,0;.4926,-4.1938,0;-.3927,-6.6411,0;-5.1617,-5.8343,0;-4.5725,-4.2056,0;-3.1258,-2.0704,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;-.9927,-1.3182,0;-1.933,-.978,0;-2.0093,-5.2041,0;-1.3329,-2.2586,0;0,2.5104,0;-2.8673,-3.9015,0;-2.6355,-3.1166,0;
Duplicates	CHEMBL5186446
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186446.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186446.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186446.sdf