CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08263 (7840)

Formula C₁₁H₁₁NO₅

MW 237.21

InChIKey ULQWGBCNOHBNDB-HQWPRHGZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP 0.274

PSA 103.7

MR 57.1813

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.32765

PM7_Total_Energy_ev -3162.57363

PM7_Electronic_Energy_ev -18786.59779

PM7_Dipole_Debye 2.00773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.86

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 244.14

PM7_COSMO_Volue_cubic_ang 271.52

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 9.86

PM7_Energy_Gap_ev 9.225

PM7_Global_Hardness_ev 4.6125

PM7_Global_Softness_ev 0.21680216802168023

PM7_Chemical_Potential_ev -5.2475

PM7_Electronigativity_ev 5.2475

PM7_Back_Donation_Energy_ev -1.153125

PM7_Electrophilicity_ev 2.984960027100271

OPENEYE_Name (2~{R})-2-(oxaloamino)-3-phenyl-propanoic acid

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

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

InChI 1/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/f/h12,14,16H

InChI_3D 1S/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,10,6,11,7,9,8,12,13,15,17,14,16/E:(2,3)(4,5)(14,15)(16,17)/F:1,2,3,4,5,10,6,11,7,9,8,12,13,17,15,16,14/E:(2,3)(4,5)/rA:28cCCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6;s9s10;s7s11;d7;d8;d9;s8;s9;s1;s2;s3;s4;s5;s10;s10;s11;s12;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-.866,6.5104,0;1,4.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1.7321,5.0104,0;0,7.0104,0;1.5,3.1444,0;-1.7321,7.0104,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.433,5.2604,0;-1.7321,7.5104,0;2,4.8764,0;

Duplicates DB08263

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08263.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08263.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08263.sdf

Formula	C₁₁H₁₁NO₅
MW	237.21
InChIKey	ULQWGBCNOHBNDB-HQWPRHGZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	0.274
PSA	103.7
MR	57.1813
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.32765
PM7_Total_Energy_ev	-3162.57363
PM7_Electronic_Energy_ev	-18786.59779
PM7_Dipole_Debye	2.00773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.86
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	244.14
PM7_COSMO_Volue_cubic_ang	271.52
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	9.86
PM7_Energy_Gap_ev	9.225
PM7_Global_Hardness_ev	4.6125
PM7_Global_Softness_ev	0.21680216802168023
PM7_Chemical_Potential_ev	-5.2475
PM7_Electronigativity_ev	5.2475
PM7_Back_Donation_Energy_ev	-1.153125
PM7_Electrophilicity_ev	2.984960027100271
OPENEYE_Name	(2~{R})-2-(oxaloamino)-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)C(=O)O
Canonical_SMILES	OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(=O)O
InChI	1/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/f/h12,14,16H
InChI_3D	1S/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,10,6,11,7,9,8,12,13,15,17,14,16/E:(2,3)(4,5)(14,15)(16,17)/F:1,2,3,4,5,10,6,11,7,9,8,12,13,17,15,16,14/E:(2,3)(4,5)/rA:28cCCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6;s9s10;s7s11;d7;d8;d9;s8;s9;s1;s2;s3;s4;s5;s10;s10;s11;s12;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-.866,6.5104,0;1,4.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1.7321,5.0104,0;0,7.0104,0;1.5,3.1444,0;-1.7321,7.0104,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.433,5.2604,0;-1.7321,7.5104,0;2,4.8764,0;
Duplicates	DB08263
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08263.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08263.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08263.sdf