CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109291_s0 (9976)

Formula C₂₆H₃₁N₃O₄

MW 449.55

InChIKey UNAWYXDPFBBVHS-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.16528

PSA 108.29

MR 125.544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.50503

PM7_Total_Energy_ev -5352.32308

PM7_Electronic_Energy_ev -50325.58803

PM7_Dipole_Debye 1.0478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.569

PM7_LUMO_Energy_ev -1.385

PM7_COSMO_Area_square_ang 450.63

PM7_COSMO_Volue_cubic_ang 580.94

PM7_Electron_Affinity_ev 1.385

PM7_Ionization_Energy_ev 9.569

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -5.477

PM7_Electronigativity_ev 5.477

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 3.665387218963832

OPENEYE_Name ethyl (2~{S})-2-[[(3~{S})-3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-pentanoyl]amino]-3-phenyl-propanoate

SMILES C(#N)c1ccc(cc1)C(=O)NC(CC)C(C(=O)NC(C(=O)OCC)Cc2ccccc2)(C)C

Canonical_SMILES CC[C@@H](C(C(=O)N[C@H](C(=O)OCC)Cc1ccccc1)(C)C)NC(=O)c1ccc(cc1)C#N

InChI 1/C26H31N3O4/c1-5-22(29-23(30)20-14-12-19(17-27)13-15-20)26(3,4)25(32)28-21(24(31)33-6-2)16-18-10-8-7-9-11-18/h7-15,21-22H,5-6,16H2,1-4H3,(H,28,32)(H,29,30)/f/h28-29H

InChI_3D 1S/C26H31N3O4/c1-5-22(29-23(30)20-14-12-19(17-27)13-15-20)26(3,4)25(32)28-21(24(31)33-6-2)16-18-10-8-7-9-11-18/h7-15,21-22H,5-6,16H2,1-4H3,(H,28,32)(H,29,30)/t21-,22-/m0/s1

AuxInfo 1/1/N:17,18,19,20,22,23,2,3,4,9,10,5,6,7,8,21,1,13,11,12,24,25,14,16,15,26,27,29,28,30,32,31,33/E:(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;s1s5d6;s7d8;d9s10;s12;;;;;;;s13;s17;s18;s16s21;s22;s15s19s20s25;t1;s14s25;s15s24;d14;d15;d16;s16s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s29;/rC:4.366,-.634,0;;-.8675,.4975,0;.8675,.4975,0;3.4985,.8635,0;5.2335,.8635,0;3.4985,1.8687,0;5.2335,1.8687,0;-.8675,1.5027,0;.8675,1.5027,0;4.366,.366,0;4.366,2.3764,0;0,2.0104,0;4.366,3.3764,0;1.5,4.8764,0;-1,4.0104,0;4.5,5.8764,0;-3.5,3.1444,0;2.5,5.8764,0;2.5,3.8764,0;0,3.0104,0;4.5,4.8764,0;-2.5,3.1444,0;0,4.0104,0;3.5,4.8764,0;2.5,4.8764,0;4.366,-1.634,0;3.5,3.8764,0;1,4.0104,0;5.232,3.8764,0;1,5.7425,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0659,.6129,0;5.6662,.6129,0;3.0648,2.1174,0;5.6673,2.1174,0;-1.3012,1.7514,0;1.3012,1.7514,0;4,5.8764,0;5,5.8764,0;4.5,6.3764,0;-3.5,2.6444,0;-3.5,3.6444,0;-4,3.1444,0;2,5.8764,0;3,5.8764,0;2.5,6.3764,0;2,3.8764,0;3,3.8764,0;2.5,3.3764,0;-.5,3.0104,0;.5,3.0104,0;4.5,4.3764,0;5,4.8764,0;-2.5,3.6444,0;-2.5,2.6444,0;0,4.5104,0;3.5,5.3764,0;3.067,3.6264,0;1.25,3.5774,0;

Duplicates CHEMBL109291_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109291_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109291_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109291_s0.sdf

Formula	C₂₆H₃₁N₃O₄
MW	449.55
InChIKey	UNAWYXDPFBBVHS-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.16528
PSA	108.29
MR	125.544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.50503
PM7_Total_Energy_ev	-5352.32308
PM7_Electronic_Energy_ev	-50325.58803
PM7_Dipole_Debye	1.0478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.569
PM7_LUMO_Energy_ev	-1.385
PM7_COSMO_Area_square_ang	450.63
PM7_COSMO_Volue_cubic_ang	580.94
PM7_Electron_Affinity_ev	1.385
PM7_Ionization_Energy_ev	9.569
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-5.477
PM7_Electronigativity_ev	5.477
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	3.665387218963832
OPENEYE_Name	ethyl (2~{S})-2-[[(3~{S})-3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-pentanoyl]amino]-3-phenyl-propanoate
SMILES	C(#N)c1ccc(cc1)C(=O)NC(CC)C(C(=O)NC(C(=O)OCC)Cc2ccccc2)(C)C
Canonical_SMILES	CC[C@@H](C(C(=O)N[C@H](C(=O)OCC)Cc1ccccc1)(C)C)NC(=O)c1ccc(cc1)C#N
InChI	1/C26H31N3O4/c1-5-22(29-23(30)20-14-12-19(17-27)13-15-20)26(3,4)25(32)28-21(24(31)33-6-2)16-18-10-8-7-9-11-18/h7-15,21-22H,5-6,16H2,1-4H3,(H,28,32)(H,29,30)/f/h28-29H
InChI_3D	1S/C26H31N3O4/c1-5-22(29-23(30)20-14-12-19(17-27)13-15-20)26(3,4)25(32)28-21(24(31)33-6-2)16-18-10-8-7-9-11-18/h7-15,21-22H,5-6,16H2,1-4H3,(H,28,32)(H,29,30)/t21-,22-/m0/s1
AuxInfo	1/1/N:17,18,19,20,22,23,2,3,4,9,10,5,6,7,8,21,1,13,11,12,24,25,14,16,15,26,27,29,28,30,32,31,33/E:(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;s1s5d6;s7d8;d9s10;s12;;;;;;;s13;s17;s18;s16s21;s22;s15s19s20s25;t1;s14s25;s15s24;d14;d15;d16;s16s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s29;/rC:4.366,-.634,0;;-.8675,.4975,0;.8675,.4975,0;3.4985,.8635,0;5.2335,.8635,0;3.4985,1.8687,0;5.2335,1.8687,0;-.8675,1.5027,0;.8675,1.5027,0;4.366,.366,0;4.366,2.3764,0;0,2.0104,0;4.366,3.3764,0;1.5,4.8764,0;-1,4.0104,0;4.5,5.8764,0;-3.5,3.1444,0;2.5,5.8764,0;2.5,3.8764,0;0,3.0104,0;4.5,4.8764,0;-2.5,3.1444,0;0,4.0104,0;3.5,4.8764,0;2.5,4.8764,0;4.366,-1.634,0;3.5,3.8764,0;1,4.0104,0;5.232,3.8764,0;1,5.7425,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0659,.6129,0;5.6662,.6129,0;3.0648,2.1174,0;5.6673,2.1174,0;-1.3012,1.7514,0;1.3012,1.7514,0;4,5.8764,0;5,5.8764,0;4.5,6.3764,0;-3.5,2.6444,0;-3.5,3.6444,0;-4,3.1444,0;2,5.8764,0;3,5.8764,0;2.5,6.3764,0;2,3.8764,0;3,3.8764,0;2.5,3.3764,0;-.5,3.0104,0;.5,3.0104,0;4.5,4.3764,0;5,4.8764,0;-2.5,3.6444,0;-2.5,2.6444,0;0,4.5104,0;3.5,5.3764,0;3.067,3.6264,0;1.25,3.5774,0;
Duplicates	CHEMBL109291_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109291_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109291_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109291_s0.sdf