CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08040 (7567)

Formula C₁₄H₁₈N₂O₅

MW 294.31

InChIKey OJCFZTVYDSKXNM-KAWPVFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP 1.1119

PSA 115.73

MR 73.5617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.74503

PM7_Total_Energy_ev -3811.25239

PM7_Electronic_Energy_ev -26551.95388

PM7_Dipole_Debye 1.72505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.636

PM7_LUMO_Energy_ev 0.135

PM7_COSMO_Area_square_ang 304.82

PM7_COSMO_Volue_cubic_ang 357.46

PM7_Electron_Affinity_ev -0.135

PM7_Ionization_Energy_ev 9.636

PM7_Energy_Gap_ev 9.771

PM7_Global_Hardness_ev 4.8855

PM7_Global_Softness_ev 0.20468734008801556

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -1.221375

PM7_Electrophilicity_ev 2.309615213386552

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-benzyl-4-(hydroxyamino)-4-oxo-butanoyl]amino]propanoic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)O)C)CC(=O)NO

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

InChI 1/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/f/h15-16,19H

InChI_3D 1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1

AuxInfo 1/1/N:10,1,2,3,4,5,11,12,14,6,13,7,8,9,15,16,17,18,19,20,21/E:(3,4)(5,6)(19,20)/F:10,1,2,3,4,5,11,12,14,6,13,7,8,9,15,16,17,18,20,19,21/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s7;s8s11s12;s9s10;s8s14;s7;d7;d8;d9;s9;s16;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;1,4.0104,0;3.5,4.8764,0;2.5,5.8764,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;2.5,4.8764,0;1.5,4.8764,0;-.866,6.5104,0;.866,6.5104,0;1.5,3.1444,0;4,5.7425,0;4,4.0104,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,5.8764,0;2,5.8764,0;2.5,6.3764,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;2.5,4.3764,0;1.25,5.3094,0;-1.299,6.2604,0;4.5,4.0104,0;-1.299,7.7604,0;

Duplicates DB08040

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08040.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08040.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08040.sdf

Formula	C₁₄H₁₈N₂O₅
MW	294.31
InChIKey	OJCFZTVYDSKXNM-KAWPVFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	1.1119
PSA	115.73
MR	73.5617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.74503
PM7_Total_Energy_ev	-3811.25239
PM7_Electronic_Energy_ev	-26551.95388
PM7_Dipole_Debye	1.72505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.636
PM7_LUMO_Energy_ev	0.135
PM7_COSMO_Area_square_ang	304.82
PM7_COSMO_Volue_cubic_ang	357.46
PM7_Electron_Affinity_ev	-0.135
PM7_Ionization_Energy_ev	9.636
PM7_Energy_Gap_ev	9.771
PM7_Global_Hardness_ev	4.8855
PM7_Global_Softness_ev	0.20468734008801556
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-1.221375
PM7_Electrophilicity_ev	2.309615213386552
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-benzyl-4-(hydroxyamino)-4-oxo-butanoyl]amino]propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)O)C)CC(=O)NO
Canonical_SMILES	ONC(=O)C[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1
InChI	1/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/f/h15-16,19H
InChI_3D	1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1
AuxInfo	1/1/N:10,1,2,3,4,5,11,12,14,6,13,7,8,9,15,16,17,18,19,20,21/E:(3,4)(5,6)(19,20)/F:10,1,2,3,4,5,11,12,14,6,13,7,8,9,15,16,17,18,20,19,21/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s7;s8s11s12;s9s10;s8s14;s7;d7;d8;d9;s9;s16;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;1,4.0104,0;3.5,4.8764,0;2.5,5.8764,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;2.5,4.8764,0;1.5,4.8764,0;-.866,6.5104,0;.866,6.5104,0;1.5,3.1444,0;4,5.7425,0;4,4.0104,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,5.8764,0;2,5.8764,0;2.5,6.3764,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;2.5,4.3764,0;1.25,5.3094,0;-1.299,6.2604,0;4.5,4.0104,0;-1.299,7.7604,0;
Duplicates	DB08040
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08040.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08040.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08040.sdf