CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106005_p0 (6290)

Formula C₂₈H₄₀N₂O₅

MW 484.63

InChIKey VFLMRTWCQBLPON-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 4.7181

PSA 88.1

MR 137.895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.22284

PM7_Total_Energy_ev -5829.07955

PM7_Electronic_Energy_ev -57822.90722

PM7_Dipole_Debye 5.88719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev 0.15

PM7_COSMO_Area_square_ang 513.41

PM7_COSMO_Volue_cubic_ang 649.4

PM7_Electron_Affinity_ev -0.15

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 9.329

PM7_Global_Hardness_ev 4.6645

PM7_Global_Softness_ev 0.21438525029477973

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -1.166125

PM7_Electrophilicity_ev 2.184661834065816

OPENEYE_Name ~{tert}-butyl 2-[benzyl-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]acetate

SMILES c1ccc(cc1)CC(C(CN(Cc2ccccc2)CC(=O)OC(C)(C)C)O)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)CN(C[C@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1

InChI 1/C28H40N2O5/c1-27(2,3)34-25(32)20-30(18-22-15-11-8-12-16-22)19-24(31)23(17-21-13-9-7-10-14-21)29-26(33)35-28(4,5)6/h7-16,23-24,31H,17-20H2,1-6H3,(H,29,33)/f/h29H

InChI_3D 1S/C28H40N2O5/c1-27(2,3)34-25(32)20-30(18-22-15-11-8-12-16-22)19-24(31)23(17-21-13-9-7-10-14-21)29-26(33)35-28(4,5)6/h7-16,23-24,31H,17-20H2,1-6H3,(H,29,33)/t23-,24+/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,20,1,2,3,4,5,6,7,8,9,10,21,22,24,23,11,12,25,26,13,14,27,28,29,30,33,31,32,34,35/E:(1,2,3)(4,5,6)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s11;s12;s13;;s21;s24s25;s15s16s17;s18s19s20;s14s25;s22s23s24;d13;d14;s26;s13s27;s14s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s33;/rC:;3.4731,9.0156,0;-.8675,.4975,0;.8675,.4975,0;2.6085,9.5181,0;3.476,8.0156,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,9.0155,0;2.6055,7.513,0;0,2.0104,0;1.732,8.0104,0;-1.7321,8.0104,0;1.5,4.8764,0;-3.4641,10.0104,0;-3.0981,8.6444,0;-2.0981,10.3764,0;3.5,3.1444,0;3.866,4.5104,0;2.134,3.5104,0;0,3.0104,0;.866,7.5104,0;-.866,7.5104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;-2.5981,9.5104,0;3,4.0104,0;1,4.0104,0;0,7.0104,0;-2.5981,7.5104,0;1,5.7425,0;-1,5.0104,0;-1.7321,9.0104,0;2.5,4.8764,0;0,-.5,0;3.9061,9.2656,0;-1.3001,.2469,0;1.3001,.2469,0;2.6092,10.0181,0;3.9094,7.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3057,9.2668,0;2.607,7.013,0;-3.2141,10.4434,0;-3.7141,9.5774,0;-3.8971,10.2604,0;-2.6651,8.3944,0;-3.5311,8.8944,0;-3.3481,8.2114,0;-2.5311,10.6264,0;-1.6651,10.1264,0;-1.8481,10.8094,0;3.067,2.8944,0;3.933,3.3944,0;3.75,2.7114,0;4.116,4.0774,0;3.616,4.9434,0;4.299,4.7604,0;1.884,3.9434,0;2.384,3.0774,0;1.701,3.2604,0;.5,3.0104,0;-.5,3.0104,0;.616,7.9434,0;1.116,7.0774,0;-1.116,7.0774,0;-.616,7.9434,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;.5,5.0104,0;1.25,3.5774,0;-1.25,5.4434,0;

Duplicates CHEMBL106005_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106005_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106005_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106005_p0.sdf

Formula	C₂₈H₄₀N₂O₅
MW	484.63
InChIKey	VFLMRTWCQBLPON-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	4.7181
PSA	88.1
MR	137.895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.22284
PM7_Total_Energy_ev	-5829.07955
PM7_Electronic_Energy_ev	-57822.90722
PM7_Dipole_Debye	5.88719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	0.15
PM7_COSMO_Area_square_ang	513.41
PM7_COSMO_Volue_cubic_ang	649.4
PM7_Electron_Affinity_ev	-0.15
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	9.329
PM7_Global_Hardness_ev	4.6645
PM7_Global_Softness_ev	0.21438525029477973
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-1.166125
PM7_Electrophilicity_ev	2.184661834065816
OPENEYE_Name	~{tert}-butyl 2-[benzyl-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]acetate
SMILES	c1ccc(cc1)CC(C(CN(Cc2ccccc2)CC(=O)OC(C)(C)C)O)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)CN(C[C@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1
InChI	1/C28H40N2O5/c1-27(2,3)34-25(32)20-30(18-22-15-11-8-12-16-22)19-24(31)23(17-21-13-9-7-10-14-21)29-26(33)35-28(4,5)6/h7-16,23-24,31H,17-20H2,1-6H3,(H,29,33)/f/h29H
InChI_3D	1S/C28H40N2O5/c1-27(2,3)34-25(32)20-30(18-22-15-11-8-12-16-22)19-24(31)23(17-21-13-9-7-10-14-21)29-26(33)35-28(4,5)6/h7-16,23-24,31H,17-20H2,1-6H3,(H,29,33)/t23-,24+/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,20,1,2,3,4,5,6,7,8,9,10,21,22,24,23,11,12,25,26,13,14,27,28,29,30,33,31,32,34,35/E:(1,2,3)(4,5,6)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s11;s12;s13;;s21;s24s25;s15s16s17;s18s19s20;s14s25;s22s23s24;d13;d14;s26;s13s27;s14s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s33;/rC:;3.4731,9.0156,0;-.8675,.4975,0;.8675,.4975,0;2.6085,9.5181,0;3.476,8.0156,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,9.0155,0;2.6055,7.513,0;0,2.0104,0;1.732,8.0104,0;-1.7321,8.0104,0;1.5,4.8764,0;-3.4641,10.0104,0;-3.0981,8.6444,0;-2.0981,10.3764,0;3.5,3.1444,0;3.866,4.5104,0;2.134,3.5104,0;0,3.0104,0;.866,7.5104,0;-.866,7.5104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;-2.5981,9.5104,0;3,4.0104,0;1,4.0104,0;0,7.0104,0;-2.5981,7.5104,0;1,5.7425,0;-1,5.0104,0;-1.7321,9.0104,0;2.5,4.8764,0;0,-.5,0;3.9061,9.2656,0;-1.3001,.2469,0;1.3001,.2469,0;2.6092,10.0181,0;3.9094,7.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3057,9.2668,0;2.607,7.013,0;-3.2141,10.4434,0;-3.7141,9.5774,0;-3.8971,10.2604,0;-2.6651,8.3944,0;-3.5311,8.8944,0;-3.3481,8.2114,0;-2.5311,10.6264,0;-1.6651,10.1264,0;-1.8481,10.8094,0;3.067,2.8944,0;3.933,3.3944,0;3.75,2.7114,0;4.116,4.0774,0;3.616,4.9434,0;4.299,4.7604,0;1.884,3.9434,0;2.384,3.0774,0;1.701,3.2604,0;.5,3.0104,0;-.5,3.0104,0;.616,7.9434,0;1.116,7.0774,0;-1.116,7.0774,0;-.616,7.9434,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;.5,5.0104,0;1.25,3.5774,0;-1.25,5.4434,0;
Duplicates	CHEMBL106005_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106005_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106005_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106005_p0.sdf