CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08732 (8355)

Formula C₂₂H₂₆N₂O₅

MW 398.46

InChIKey UUOOAGBWJUGBMV-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

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 2.12

logP 2.7621

PSA 104.73

MR 107.997

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.50799

PM7_Total_Energy_ev -4902.59981

PM7_Electronic_Energy_ev -41815.1133

PM7_Dipole_Debye 1.76756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 417.21

PM7_COSMO_Volue_cubic_ang 497.98

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 9.534

PM7_Global_Hardness_ev 4.767

PM7_Global_Softness_ev 0.20977554017201594

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -1.19175

PM7_Electrophilicity_ev 2.4906785189846863

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-benzyl-2-[[(1~{R})-4-hydroxy-1-methyl-2-oxo-butyl]amino]-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)CCO)C)NC(=O)OCc2ccccc2

Canonical_SMILES OCCC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C

InChI 1/C22H26N2O5/c1-16(20(26)12-13-25)23-21(27)19(14-17-8-4-2-5-9-17)24-22(28)29-15-18-10-6-3-7-11-18/h2-11,16,19,25H,12-15H2,1H3,(H,23,27)(H,24,28)/f/h23-24H

InChI_3D 1S/C22H26N2O5/c1-16(20(26)12-13-25)23-21(27)19(14-17-8-4-2-5-9-17)24-22(28)29-15-18-10-6-3-7-11-18/h2-11,16,19,25H,12-15H2,1H3,(H,23,27)(H,24,28)/t16-,19+/m1/s1

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,9,10,19,20,17,18,21,11,12,22,13,14,15,23,24,28,25,26,27,29/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11;s12;s13;s19;s13s16;s14s17;s14s21;s15s22;d13;d14;d15;s20;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;/rC:;4.5052,8.3495,0;-.8675,.4975,0;.8675,.4975,0;3.5052,8.3524,0;5.0077,7.4849,0;-.8675,1.5027,0;.8675,1.5027,0;3.0026,7.4819,0;4.5051,6.6144,0;0,2.0104,0;3.5,6.6085,0;-2.5,5.8764,0;-1,4.0104,0;1.5,4.8764,0;-2.5,3.8764,0;0,3.0104,0;3,5.7425,0;-3.366,6.3764,0;-4.2321,6.8764,0;-2.5,4.8764,0;0,4.0104,0;-1.5,4.8764,0;1,4.0104,0;-1.634,6.3764,0;-1.5,3.1444,0;1,5.7425,0;-5.0981,7.3764,0;2.5,4.8764,0;0,-.5,0;4.7552,8.7825,0;-1.3001,.2469,0;1.3001,.2469,0;3.2558,8.7858,0;5.5077,7.4857,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5026,7.4834,0;4.7564,6.1821,0;-2,3.8764,0;-3,3.8764,0;-2.5,3.3764,0;.5,3.0104,0;-.5,3.0104,0;2.567,5.9925,0;3.433,5.4925,0;-3.116,6.8094,0;-3.616,5.9434,0;-3.9821,7.3094,0;-4.4821,6.4434,0;-3,4.8764,0;0,4.5104,0;-1.25,5.3094,0;1.25,3.5774,0;-5.0981,7.8764,0;

Duplicates DB08732

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08732.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08732.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08732.sdf

Formula	C₂₂H₂₆N₂O₅
MW	398.46
InChIKey	UUOOAGBWJUGBMV-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
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	2.12
logP	2.7621
PSA	104.73
MR	107.997
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.50799
PM7_Total_Energy_ev	-4902.59981
PM7_Electronic_Energy_ev	-41815.1133
PM7_Dipole_Debye	1.76756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	417.21
PM7_COSMO_Volue_cubic_ang	497.98
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	9.534
PM7_Global_Hardness_ev	4.767
PM7_Global_Softness_ev	0.20977554017201594
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-1.19175
PM7_Electrophilicity_ev	2.4906785189846863
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-benzyl-2-[[(1~{R})-4-hydroxy-1-methyl-2-oxo-butyl]amino]-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)CCO)C)NC(=O)OCc2ccccc2
Canonical_SMILES	OCCC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C
InChI	1/C22H26N2O5/c1-16(20(26)12-13-25)23-21(27)19(14-17-8-4-2-5-9-17)24-22(28)29-15-18-10-6-3-7-11-18/h2-11,16,19,25H,12-15H2,1H3,(H,23,27)(H,24,28)/f/h23-24H
InChI_3D	1S/C22H26N2O5/c1-16(20(26)12-13-25)23-21(27)19(14-17-8-4-2-5-9-17)24-22(28)29-15-18-10-6-3-7-11-18/h2-11,16,19,25H,12-15H2,1H3,(H,23,27)(H,24,28)/t16-,19+/m1/s1
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,9,10,19,20,17,18,21,11,12,22,13,14,15,23,24,28,25,26,27,29/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11;s12;s13;s19;s13s16;s14s17;s14s21;s15s22;d13;d14;d15;s20;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;/rC:;4.5052,8.3495,0;-.8675,.4975,0;.8675,.4975,0;3.5052,8.3524,0;5.0077,7.4849,0;-.8675,1.5027,0;.8675,1.5027,0;3.0026,7.4819,0;4.5051,6.6144,0;0,2.0104,0;3.5,6.6085,0;-2.5,5.8764,0;-1,4.0104,0;1.5,4.8764,0;-2.5,3.8764,0;0,3.0104,0;3,5.7425,0;-3.366,6.3764,0;-4.2321,6.8764,0;-2.5,4.8764,0;0,4.0104,0;-1.5,4.8764,0;1,4.0104,0;-1.634,6.3764,0;-1.5,3.1444,0;1,5.7425,0;-5.0981,7.3764,0;2.5,4.8764,0;0,-.5,0;4.7552,8.7825,0;-1.3001,.2469,0;1.3001,.2469,0;3.2558,8.7858,0;5.5077,7.4857,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5026,7.4834,0;4.7564,6.1821,0;-2,3.8764,0;-3,3.8764,0;-2.5,3.3764,0;.5,3.0104,0;-.5,3.0104,0;2.567,5.9925,0;3.433,5.4925,0;-3.116,6.8094,0;-3.616,5.9434,0;-3.9821,7.3094,0;-4.4821,6.4434,0;-3,4.8764,0;0,4.5104,0;-1.25,5.3094,0;1.25,3.5774,0;-5.0981,7.8764,0;
Duplicates	DB08732
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08732.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08732.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08732.sdf