CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08038_p0 (7563)

Formula C₁₆H₂₅N₃O₃

MW 307.39

InChIKey CPAOOGAUUDSJCS-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 1.4287

PSA 104.45

MR 84.5436

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.74318

PM7_Total_Energy_ev -3748.34361

PM7_Electronic_Energy_ev -30406.86964

PM7_Dipole_Debye 1.05786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev 0.178

PM7_COSMO_Area_square_ang 314.12

PM7_COSMO_Volue_cubic_ang 398.47

PM7_Electron_Affinity_ev -0.178

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 9.557

PM7_Global_Hardness_ev 4.7785

PM7_Global_Softness_ev 0.20927069163963588

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -1.194625

PM7_Electrophilicity_ev 2.214565266296955

OPENEYE_Name (2~{S})-2-amino-~{N}-[(1~{S})-2-[[(1~{S},2~{R})-1-benzyl-2-hydroxy-propyl]amino]-1-methyl-2-oxo-ethyl]propanamide

SMILES c1ccc(cc1)CC(C(C)O)NC(=O)C(C)NC(=O)C(C)N

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

InChI 1/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/f/h18-19H

InChI_3D 1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1

AuxInfo 1/1/N:9,10,11,1,2,3,4,5,12,13,14,16,6,15,7,8,17,18,19,22,20,21/E:(5,6)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7s9;s8s10;s12;s11s15;s13;s7s14;s8s15;d7;d8;s16;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.366,5.3944,0;1.5,3.8944,0;3.366,7.3944,0;3.5,3.8944,0;0,6.7604,0;0,3.7604,0;3.366,6.3944,0;2.5,3.8944,0;0,4.7604,0;0,5.7604,0;4.366,6.3944,0;2.5,4.8944,0;1,4.7604,0;4.232,4.8944,0;1,3.0283,0;-1,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.866,7.3944,0;2.866,7.3944,0;3.366,7.8944,0;3.5,4.3944,0;3.5,3.3944,0;4,3.8944,0;-.5,6.7604,0;.5,6.7604,0;0,7.2604,0;-.5,3.7604,0;.5,3.7604,0;2.866,6.3944,0;2.5,3.3944,0;-.5,4.7604,0;.5,5.7604,0;4.616,6.8274,0;4.616,5.9614,0;2.067,5.1444,0;1.25,5.1934,0;-1.25,6.1934,0;

Duplicates DB08038_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08038_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08038_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08038_p0.sdf

Formula	C₁₆H₂₅N₃O₃
MW	307.39
InChIKey	CPAOOGAUUDSJCS-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	1.4287
PSA	104.45
MR	84.5436
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.74318
PM7_Total_Energy_ev	-3748.34361
PM7_Electronic_Energy_ev	-30406.86964
PM7_Dipole_Debye	1.05786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	0.178
PM7_COSMO_Area_square_ang	314.12
PM7_COSMO_Volue_cubic_ang	398.47
PM7_Electron_Affinity_ev	-0.178
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	9.557
PM7_Global_Hardness_ev	4.7785
PM7_Global_Softness_ev	0.20927069163963588
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-1.194625
PM7_Electrophilicity_ev	2.214565266296955
OPENEYE_Name	(2~{S})-2-amino-~{N}-[(1~{S})-2-[[(1~{S},2~{R})-1-benzyl-2-hydroxy-propyl]amino]-1-methyl-2-oxo-ethyl]propanamide
SMILES	c1ccc(cc1)CC(C(C)O)NC(=O)C(C)NC(=O)C(C)N
Canonical_SMILES	C[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)C)Cc1ccccc1)O
InChI	1/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/f/h18-19H
InChI_3D	1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1
AuxInfo	1/1/N:9,10,11,1,2,3,4,5,12,13,14,16,6,15,7,8,17,18,19,22,20,21/E:(5,6)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7s9;s8s10;s12;s11s15;s13;s7s14;s8s15;d7;d8;s16;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.366,5.3944,0;1.5,3.8944,0;3.366,7.3944,0;3.5,3.8944,0;0,6.7604,0;0,3.7604,0;3.366,6.3944,0;2.5,3.8944,0;0,4.7604,0;0,5.7604,0;4.366,6.3944,0;2.5,4.8944,0;1,4.7604,0;4.232,4.8944,0;1,3.0283,0;-1,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.866,7.3944,0;2.866,7.3944,0;3.366,7.8944,0;3.5,4.3944,0;3.5,3.3944,0;4,3.8944,0;-.5,6.7604,0;.5,6.7604,0;0,7.2604,0;-.5,3.7604,0;.5,3.7604,0;2.866,6.3944,0;2.5,3.3944,0;-.5,4.7604,0;.5,5.7604,0;4.616,6.8274,0;4.616,5.9614,0;2.067,5.1444,0;1.25,5.1934,0;-1.25,6.1934,0;
Duplicates	DB08038_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08038_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08038_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08038_p0.sdf