CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07749 (7230)

Formula C₁₇H₂₄N₂O₃

MW 304.39

InChIKey QRDDFQYJOFVDNR-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.2454

PSA 75.27

MR 85.6814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.38751

PM7_Total_Energy_ev -3671.41604

PM7_Electronic_Energy_ev -28651.13262

PM7_Dipole_Debye 6.03207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev 0.079

PM7_COSMO_Area_square_ang 332.27

PM7_COSMO_Volue_cubic_ang 400.81

PM7_Electron_Affinity_ev -0.079

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 9.62

PM7_Global_Hardness_ev 4.81

PM7_Global_Softness_ev 0.2079002079002079

PM7_Chemical_Potential_ev -4.731

PM7_Electronigativity_ev 4.731

PM7_Back_Donation_Energy_ev -1.2025

PM7_Electrophilicity_ev 2.3266487525987527

OPENEYE_Name (2~{S})-2-acetamido-~{N}-[(1~{S})-1-benzyl-2-oxo-ethyl]-4-methyl-pentanamide

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

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

InChI 1/C17H24N2O3/c1-12(2)9-16(18-13(3)21)17(22)19-15(11-20)10-14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,18,21)(H,19,22)/f/h18-19H

InChI_3D 1S/C17H24N2O3/c1-12(2)9-16(18-13(3)21)17(22)19-15(11-20)10-14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,18,21)(H,19,22)/t15-,16-/m0/s1

AuxInfo 1/1/N:11,12,10,1,2,3,4,5,14,13,7,17,8,6,15,16,9,19,18,20,21,22/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;;;s6;;s7s13;s9s14;s11s12s14;s9s15;s8s16;d7;d8;d9;s1;s2;s3;s4;s5;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;-3.366,6.3764,0;-1.5,4.8764,0;-3.366,7.3764,0;-4.5,3.8764,0;-5.5,4.8764,0;0,3.0104,0;-3.5,4.8764,0;0,4.0104,0;-2.5,4.8764,0;-4.5,4.8764,0;-1,4.0104,0;-2.5,5.8764,0;1.5,3.1444,0;-4.2321,5.8764,0;-1,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.25,4.4434,0;-3.866,7.3764,0;-2.866,7.3764,0;-3.366,7.8764,0;-4,3.8764,0;-5,3.8764,0;-4.5,3.3764,0;-5.5,4.3764,0;-5.5,5.3764,0;-6,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-3.5,4.3764,0;-3.5,5.3764,0;0,4.5104,0;-2.5,4.3764,0;-4.5,5.3764,0;-1.25,3.5774,0;-2.067,6.1264,0;

Duplicates DB07749

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07749.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07749.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07749.sdf

Formula	C₁₇H₂₄N₂O₃
MW	304.39
InChIKey	QRDDFQYJOFVDNR-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.2454
PSA	75.27
MR	85.6814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.38751
PM7_Total_Energy_ev	-3671.41604
PM7_Electronic_Energy_ev	-28651.13262
PM7_Dipole_Debye	6.03207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	0.079
PM7_COSMO_Area_square_ang	332.27
PM7_COSMO_Volue_cubic_ang	400.81
PM7_Electron_Affinity_ev	-0.079
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	9.62
PM7_Global_Hardness_ev	4.81
PM7_Global_Softness_ev	0.2079002079002079
PM7_Chemical_Potential_ev	-4.731
PM7_Electronigativity_ev	4.731
PM7_Back_Donation_Energy_ev	-1.2025
PM7_Electrophilicity_ev	2.3266487525987527
OPENEYE_Name	(2~{S})-2-acetamido-~{N}-[(1~{S})-1-benzyl-2-oxo-ethyl]-4-methyl-pentanamide
SMILES	c1ccc(cc1)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C
Canonical_SMILES	O=C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C)CC(C)C
InChI	1/C17H24N2O3/c1-12(2)9-16(18-13(3)21)17(22)19-15(11-20)10-14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,18,21)(H,19,22)/f/h18-19H
InChI_3D	1S/C17H24N2O3/c1-12(2)9-16(18-13(3)21)17(22)19-15(11-20)10-14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,18,21)(H,19,22)/t15-,16-/m0/s1
AuxInfo	1/1/N:11,12,10,1,2,3,4,5,14,13,7,17,8,6,15,16,9,19,18,20,21,22/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;;;s6;;s7s13;s9s14;s11s12s14;s9s15;s8s16;d7;d8;d9;s1;s2;s3;s4;s5;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;-3.366,6.3764,0;-1.5,4.8764,0;-3.366,7.3764,0;-4.5,3.8764,0;-5.5,4.8764,0;0,3.0104,0;-3.5,4.8764,0;0,4.0104,0;-2.5,4.8764,0;-4.5,4.8764,0;-1,4.0104,0;-2.5,5.8764,0;1.5,3.1444,0;-4.2321,5.8764,0;-1,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.25,4.4434,0;-3.866,7.3764,0;-2.866,7.3764,0;-3.366,7.8764,0;-4,3.8764,0;-5,3.8764,0;-4.5,3.3764,0;-5.5,4.3764,0;-5.5,5.3764,0;-6,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-3.5,4.3764,0;-3.5,5.3764,0;0,4.5104,0;-2.5,4.3764,0;-4.5,5.3764,0;-1.25,3.5774,0;-2.067,6.1264,0;
Duplicates	DB07749
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07749.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07749.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07749.sdf