CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08669_p0 (8293)

Formula C₂₀H₃₁N₃O₅

MW 393.48

InChIKey BMHZOSJVDHAFEE-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 2.0464

PSA 130.75

MR 105.216

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.51926

PM7_Total_Energy_ev -4911.62186

PM7_Electronic_Energy_ev -43680.90869

PM7_Dipole_Debye 7.71182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 396.05

PM7_COSMO_Volue_cubic_ang 521.32

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 9.297

PM7_Global_Hardness_ev 4.6485

PM7_Global_Softness_ev 0.21512315800795956

PM7_Chemical_Potential_ev -4.6485

PM7_Electronigativity_ev 4.6485

PM7_Back_Donation_Energy_ev -1.162125

PM7_Electrophilicity_ev 2.32425

OPENEYE_Name methyl (2~{R})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-2-hydroxy-3-(p-tolyl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoate

SMILES c1cc(ccc1C)C(C(C(=O)NC(C(=O)NC(C(=O)OC)CC(C)C)C)O)N

Canonical_SMILES COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)C)N)O)C)CC(C)C

InChI 1/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/f/h22-23H

InChI_3D 1S/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/t13-,15+,16+,17-/m0/s1

AuxInfo 1/1/N:12,13,10,11,14,1,2,3,4,15,20,5,17,6,19,16,18,7,8,9,21,22,23,27,24,25,26,28/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;;;;;s6;s7s11;s8s16;s9s15;s12s13s15;s16;s8s17;s7s19;d7;d8;d9;s18;s9s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.866,7.2604,0;0,5.7604,0;-3.366,9.1264,0;0,-1,0;.134,7.2604,0;-5.366,7.1264,0;-6.366,8.1264,0;-2.5,10.6264,0;-4.366,8.1264,0;0,3.7604,0;-.866,7.2604,0;0,4.7604,0;-3.366,8.1264,0;-5.366,8.1264,0;-1,3.7604,0;-.866,6.2604,0;-2.366,8.1264,0;-2.366,6.3944,0;.866,6.2604,0;-4.2321,9.6264,0;1,4.7604,0;-2.5,9.6264,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.134,6.7604,0;.634,7.2604,0;.134,7.7604,0;-4.866,7.1264,0;-5.866,7.1264,0;-5.366,6.6264,0;-6.366,7.6264,0;-6.366,8.6264,0;-6.866,8.1264,0;-3,10.6264,0;-2,10.6264,0;-2.5,11.1264,0;-4.366,7.6264,0;-4.366,8.6264,0;.5,3.7604,0;-.866,7.7604,0;-.5,4.7604,0;-3.366,7.6264,0;-5.366,8.6264,0;-1.25,3.3274,0;-1.25,4.1934,0;-1.299,6.0104,0;-2.116,8.5594,0;1.25,5.1934,0;

Duplicates DB08669_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08669_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08669_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08669_p0.sdf

Formula	C₂₀H₃₁N₃O₅
MW	393.48
InChIKey	BMHZOSJVDHAFEE-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	2.0464
PSA	130.75
MR	105.216
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.51926
PM7_Total_Energy_ev	-4911.62186
PM7_Electronic_Energy_ev	-43680.90869
PM7_Dipole_Debye	7.71182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	396.05
PM7_COSMO_Volue_cubic_ang	521.32
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	9.297
PM7_Global_Hardness_ev	4.6485
PM7_Global_Softness_ev	0.21512315800795956
PM7_Chemical_Potential_ev	-4.6485
PM7_Electronigativity_ev	4.6485
PM7_Back_Donation_Energy_ev	-1.162125
PM7_Electrophilicity_ev	2.32425
OPENEYE_Name	methyl (2~{R})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-2-hydroxy-3-(p-tolyl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoate
SMILES	c1cc(ccc1C)C(C(C(=O)NC(C(=O)NC(C(=O)OC)CC(C)C)C)O)N
Canonical_SMILES	COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)C)N)O)C)CC(C)C
InChI	1/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/f/h22-23H
InChI_3D	1S/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/t13-,15+,16+,17-/m0/s1
AuxInfo	1/1/N:12,13,10,11,14,1,2,3,4,15,20,5,17,6,19,16,18,7,8,9,21,22,23,27,24,25,26,28/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;;;;;s6;s7s11;s8s16;s9s15;s12s13s15;s16;s8s17;s7s19;d7;d8;d9;s18;s9s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.866,7.2604,0;0,5.7604,0;-3.366,9.1264,0;0,-1,0;.134,7.2604,0;-5.366,7.1264,0;-6.366,8.1264,0;-2.5,10.6264,0;-4.366,8.1264,0;0,3.7604,0;-.866,7.2604,0;0,4.7604,0;-3.366,8.1264,0;-5.366,8.1264,0;-1,3.7604,0;-.866,6.2604,0;-2.366,8.1264,0;-2.366,6.3944,0;.866,6.2604,0;-4.2321,9.6264,0;1,4.7604,0;-2.5,9.6264,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.134,6.7604,0;.634,7.2604,0;.134,7.7604,0;-4.866,7.1264,0;-5.866,7.1264,0;-5.366,6.6264,0;-6.366,7.6264,0;-6.366,8.6264,0;-6.866,8.1264,0;-3,10.6264,0;-2,10.6264,0;-2.5,11.1264,0;-4.366,7.6264,0;-4.366,8.6264,0;.5,3.7604,0;-.866,7.7604,0;-.5,4.7604,0;-3.366,7.6264,0;-5.366,8.6264,0;-1.25,3.3274,0;-1.25,4.1934,0;-1.299,6.0104,0;-2.116,8.5594,0;1.25,5.1934,0;
Duplicates	DB08669_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08669_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08669_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08669_p0.sdf