CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106005_p7 (6291)

Formula C₂₈H₄₁N₂O₅

MW 485.64

InChIKey VFLMRTWCQBLPON-GONLJXPZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 3.301

PSA 89.3

MR 139.152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.8475

PM7_Total_Energy_ev -5836.85622

PM7_Electronic_Energy_ev -59386.46377

PM7_Dipole_Debye 6.05345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.91

PM7_LUMO_Energy_ev -3.616

PM7_COSMO_Area_square_ang 509.93

PM7_COSMO_Volue_cubic_ang 638.85

PM7_Electron_Affinity_ev 3.616

PM7_Ionization_Energy_ev 11.91

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -7.763

PM7_Electronigativity_ev 7.763

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 7.265995780081987

OPENEYE_Name (~{S})-benzyl-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]-(2-~{tert}-butoxy-2-oxo-ethyl)ammonium

SMILES c1ccc(cc1)CC(C(C[NH+](Cc2ccccc2)CC(=O)OC(C)(C)C)O)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)C[N@H+](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)/p+1/fC28H41N2O5/h29-30H/q+1

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)/p+1/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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;4.0104,7.0104,0;-.8675,.4975,0;.8675,.4975,0;3.5129,6.1429,0;3.5129,7.8779,0;-.8675,1.5027,0;.8675,1.5027,0;2.5077,6.1429,0;2.5077,7.8779,0;0,2.0104,0;2,7.0104,0;-1,8.0104,0;-1.5,4.8764,0;-3.5,8.8764,0;-2.5,7.8764,0;-2.5,9.8764,0;-3.5,3.1444,0;-2.134,3.5104,0;-3.866,4.5104,0;0,3.0104,0;1,7.0104,0;0,8.0104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;-2.5,8.8764,0;-3,4.0104,0;-1,4.0104,0;0,7.0104,0;-1.5,7.1444,0;-1,5.7425,0;1,5.0104,0;-1.5,8.8764,0;-2.5,4.8764,0;0,-.5,0;4.5104,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.7635,5.7103,0;3.7635,8.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.259,5.7092,0;2.259,8.3116,0;-3.5,9.3764,0;-3.5,8.3764,0;-4,8.8764,0;-3,7.8764,0;-2,7.8764,0;-2.5,7.3764,0;-2,9.8764,0;-3,9.8764,0;-2.5,10.3764,0;-3.933,3.3944,0;-3.067,2.8944,0;-3.75,2.7114,0;-2.384,3.0774,0;-1.884,3.9434,0;-1.701,3.2604,0;-4.116,4.0774,0;-4.299,4.7604,0;-3.616,4.9434,0;-.5,3.0104,0;.5,3.0104,0;1,6.5104,0;1,7.5104,0;.5,8.0104,0;0,8.5104,0;-.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;-.5,7.0104,0;

Duplicates CHEMBL106005_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106005_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106005_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106005_p7.sdf

Formula	C₂₈H₄₁N₂O₅
MW	485.64
InChIKey	VFLMRTWCQBLPON-GONLJXPZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	3.301
PSA	89.3
MR	139.152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.8475
PM7_Total_Energy_ev	-5836.85622
PM7_Electronic_Energy_ev	-59386.46377
PM7_Dipole_Debye	6.05345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.91
PM7_LUMO_Energy_ev	-3.616
PM7_COSMO_Area_square_ang	509.93
PM7_COSMO_Volue_cubic_ang	638.85
PM7_Electron_Affinity_ev	3.616
PM7_Ionization_Energy_ev	11.91
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-7.763
PM7_Electronigativity_ev	7.763
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	7.265995780081987
OPENEYE_Name	(~{S})-benzyl-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]-(2-~{tert}-butoxy-2-oxo-ethyl)ammonium
SMILES	c1ccc(cc1)CC(C(C[NH+](Cc2ccccc2)CC(=O)OC(C)(C)C)O)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)C[N@H+](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)/p+1/fC28H41N2O5/h29-30H/q+1
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)/p+1/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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;4.0104,7.0104,0;-.8675,.4975,0;.8675,.4975,0;3.5129,6.1429,0;3.5129,7.8779,0;-.8675,1.5027,0;.8675,1.5027,0;2.5077,6.1429,0;2.5077,7.8779,0;0,2.0104,0;2,7.0104,0;-1,8.0104,0;-1.5,4.8764,0;-3.5,8.8764,0;-2.5,7.8764,0;-2.5,9.8764,0;-3.5,3.1444,0;-2.134,3.5104,0;-3.866,4.5104,0;0,3.0104,0;1,7.0104,0;0,8.0104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;-2.5,8.8764,0;-3,4.0104,0;-1,4.0104,0;0,7.0104,0;-1.5,7.1444,0;-1,5.7425,0;1,5.0104,0;-1.5,8.8764,0;-2.5,4.8764,0;0,-.5,0;4.5104,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.7635,5.7103,0;3.7635,8.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.259,5.7092,0;2.259,8.3116,0;-3.5,9.3764,0;-3.5,8.3764,0;-4,8.8764,0;-3,7.8764,0;-2,7.8764,0;-2.5,7.3764,0;-2,9.8764,0;-3,9.8764,0;-2.5,10.3764,0;-3.933,3.3944,0;-3.067,2.8944,0;-3.75,2.7114,0;-2.384,3.0774,0;-1.884,3.9434,0;-1.701,3.2604,0;-4.116,4.0774,0;-4.299,4.7604,0;-3.616,4.9434,0;-.5,3.0104,0;.5,3.0104,0;1,6.5104,0;1,7.5104,0;.5,8.0104,0;0,8.5104,0;-.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;-.5,7.0104,0;
Duplicates	CHEMBL106005_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106005_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106005_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106005_p7.sdf