CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07102_p0 (6462)

Formula C₁₈H₂₀N₂O₄

MW 328.37

InChIKey BYSBXIPCDJNEBG-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.03

logP 3.1695

PSA 101.65

MR 90.6339

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.8111

PM7_Total_Energy_ev -4034.47847

PM7_Electronic_Energy_ev -27703.01375

PM7_Dipole_Debye 3.65482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.117

PM7_COSMO_Area_square_ang 369.83

PM7_COSMO_Volue_cubic_ang 397.51

PM7_Electron_Affinity_ev 0.117

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.3375

PM7_Electronigativity_ev 4.3375

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.2288717272834973

OPENEYE_Name (2~{S})-2-amino-5-(4-benzyloxyanilino)-5-oxo-pentanoic acid

SMILES c1ccc(cc1)COc2ccc(cc2)NC(=O)CCC(C(=O)O)N

Canonical_SMILES O=C(Nc1ccc(cc1)OCc1ccccc1)CC[C@@H](C(=O)O)N

InChI 1/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/f/h20,22H

InChI_3D 1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,17,16,15,10,11,12,18,13,14,19,20,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(22,23)/F:1,2,3,4,5,6,7,8,9,17,16,15,10,11,12,18,13,14,19,20,21,23,22,24/E:(2,3)(4,5)(6,7)(8,9)/rA:44cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10;s13;s16;s14s17;s18;s11s13;d13;d14;s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;0,2.0104,0;2.6071,5.5156,0;.866,4.5104,0;3.4731,7.0156,0;6.5712,7.6496,0;0,3.0104,0;4.3391,7.5156,0;5.2052,8.0156,0;6.0712,8.5156,0;6.9372,9.0156,0;3.4731,6.0156,0;2.6071,7.5156,0;7.5712,7.6496,0;6.0712,6.7835,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;-.5,3.0104,0;.5,3.0104,0;4.5891,7.0826,0;4.0891,7.9486,0;5.4552,7.5826,0;4.9552,8.4486,0;5.8212,8.9486,0;7.3702,8.7656,0;6.9372,9.5156,0;3.9061,5.7656,0;6.3212,6.3505,0;

Duplicates DB07102_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07102_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07102_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07102_p0.sdf

Formula	C₁₈H₂₀N₂O₄
MW	328.37
InChIKey	BYSBXIPCDJNEBG-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.03
logP	3.1695
PSA	101.65
MR	90.6339
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.8111
PM7_Total_Energy_ev	-4034.47847
PM7_Electronic_Energy_ev	-27703.01375
PM7_Dipole_Debye	3.65482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.117
PM7_COSMO_Area_square_ang	369.83
PM7_COSMO_Volue_cubic_ang	397.51
PM7_Electron_Affinity_ev	0.117
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.3375
PM7_Electronigativity_ev	4.3375
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.2288717272834973
OPENEYE_Name	(2~{S})-2-amino-5-(4-benzyloxyanilino)-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)COc2ccc(cc2)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	O=C(Nc1ccc(cc1)OCc1ccccc1)CC[C@@H](C(=O)O)N
InChI	1/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,17,16,15,10,11,12,18,13,14,19,20,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(22,23)/F:1,2,3,4,5,6,7,8,9,17,16,15,10,11,12,18,13,14,19,20,21,23,22,24/E:(2,3)(4,5)(6,7)(8,9)/rA:44cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10;s13;s16;s14s17;s18;s11s13;d13;d14;s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;0,2.0104,0;2.6071,5.5156,0;.866,4.5104,0;3.4731,7.0156,0;6.5712,7.6496,0;0,3.0104,0;4.3391,7.5156,0;5.2052,8.0156,0;6.0712,8.5156,0;6.9372,9.0156,0;3.4731,6.0156,0;2.6071,7.5156,0;7.5712,7.6496,0;6.0712,6.7835,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;-.5,3.0104,0;.5,3.0104,0;4.5891,7.0826,0;4.0891,7.9486,0;5.4552,7.5826,0;4.9552,8.4486,0;5.8212,8.9486,0;7.3702,8.7656,0;6.9372,9.5156,0;3.9061,5.7656,0;6.3212,6.3505,0;
Duplicates	DB07102_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07102_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07102_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07102_p0.sdf