CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07282 (6695)

Formula C₁₁H₁₃NO₄

MW 223.23

InChIKey HNYXMVDBRIIJGT-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 1.5204

PSA 68.12

MR 58.8628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.0613

PM7_Total_Energy_ev -2892.32296

PM7_Electronic_Energy_ev -16828.44815

PM7_Dipole_Debye 2.82571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 256.08

PM7_COSMO_Volue_cubic_ang 266.91

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.741

PM7_Global_Hardness_ev 4.3705

PM7_Global_Softness_ev 0.22880677268047134

PM7_Chemical_Potential_ev -4.6465

PM7_Electronigativity_ev 4.6465

PM7_Back_Donation_Energy_ev -1.092625

PM7_Electrophilicity_ev 2.4699647923578536

OPENEYE_Name 3-[(~{Z})-(2-methoxyphenyl)methyleneamino]oxypropanoic acid

SMILES c1ccc(c(c1)C=NOCCC(=O)O)OC

Canonical_SMILES COc1ccccc1/C=NOCCC(=O)O

InChI 1/C11H13NO4/c1-15-10-5-3-2-4-9(10)8-12-16-7-6-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H13NO4/c1-15-10-5-3-2-4-9(10)8-12-16-7-6-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b12-8-

AuxInfo 1/1/N:9,1,2,3,4,10,11,7,5,6,8,12,13,14,15,16/E:(13,14)/F:9,1,2,3,4,10,11,7,5,6,8,12,14,13,15,16/rA:29nCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s10;w7;d8;s8;s6s9;s11s12;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s11;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.6143,6.4976,0;-.866,3.5104,0;2.6113,5.4976,0;2.6084,4.4976,0;1.7379,3.0001,0;3.4818,6.995,0;1.7497,7.0001,0;0,3.0104,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.1113,5.4961,0;2.1113,5.499,0;3.1084,4.4961,0;2.1084,4.4991,0;1.7512,7.5001,0;

Duplicates DB07282

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07282.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07282.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07282.sdf

Formula	C₁₁H₁₃NO₄
MW	223.23
InChIKey	HNYXMVDBRIIJGT-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	1.5204
PSA	68.12
MR	58.8628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.0613
PM7_Total_Energy_ev	-2892.32296
PM7_Electronic_Energy_ev	-16828.44815
PM7_Dipole_Debye	2.82571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	256.08
PM7_COSMO_Volue_cubic_ang	266.91
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.741
PM7_Global_Hardness_ev	4.3705
PM7_Global_Softness_ev	0.22880677268047134
PM7_Chemical_Potential_ev	-4.6465
PM7_Electronigativity_ev	4.6465
PM7_Back_Donation_Energy_ev	-1.092625
PM7_Electrophilicity_ev	2.4699647923578536
OPENEYE_Name	3-[(~{Z})-(2-methoxyphenyl)methyleneamino]oxypropanoic acid
SMILES	c1ccc(c(c1)C=NOCCC(=O)O)OC
Canonical_SMILES	COc1ccccc1/C=NOCCC(=O)O
InChI	1/C11H13NO4/c1-15-10-5-3-2-4-9(10)8-12-16-7-6-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H13NO4/c1-15-10-5-3-2-4-9(10)8-12-16-7-6-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b12-8-
AuxInfo	1/1/N:9,1,2,3,4,10,11,7,5,6,8,12,13,14,15,16/E:(13,14)/F:9,1,2,3,4,10,11,7,5,6,8,12,14,13,15,16/rA:29nCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s10;w7;d8;s8;s6s9;s11s12;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s11;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.6143,6.4976,0;-.866,3.5104,0;2.6113,5.4976,0;2.6084,4.4976,0;1.7379,3.0001,0;3.4818,6.995,0;1.7497,7.0001,0;0,3.0104,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.1113,5.4961,0;2.1113,5.499,0;3.1084,4.4961,0;2.1084,4.4991,0;1.7512,7.5001,0;
Duplicates	DB07282
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07282.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07282.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07282.sdf