CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04565 (4868)

Formula C₁₁H₁₂N₂O₅

MW 252.23

InChIKey CRHJDPGLFDNPOA-XEODEJGLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

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 -1.44

logP 0.42

PSA 115.73

MR 63.1885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.95025

PM7_Total_Energy_ev -3362.66224

PM7_Electronic_Energy_ev -20003.33564

PM7_Dipole_Debye 5.63859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 271.39

PM7_COSMO_Volue_cubic_ang 281.11

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -5.1805

PM7_Electronigativity_ev 5.1805

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 3.2565926768596043

OPENEYE_Name 4-acetamido-3-[(2-hydroxyacetyl)amino]benzoic acid

SMILES c1cc(c(cc1C(=O)O)NC(=O)CO)NC(=O)C

Canonical_SMILES OCC(=O)Nc1cc(ccc1NC(=O)C)C(=O)O

InChI 1/C11H12N2O5/c1-6(15)12-8-3-2-7(11(17)18)4-9(8)13-10(16)5-14/h2-4,14H,5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/f/h12-13,17H

InChI_3D 1S/C11H12N2O5/c1-6(15)12-8-3-2-7(11(17)18)4-9(8)13-10(16)5-14/h2-4,14H,5H2,1H3,(H,12,15)(H,13,16)(H,17,18)

AuxInfo 1/1/N:10,1,2,3,11,8,4,5,6,9,7,12,13,18,15,16,14,17/E:(17,18)/F:10,1,2,3,11,8,4,5,6,9,7,12,13,18,15,16,17,14/rA:30nCCCCCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s9;s5s8;s6s9;d7;d8;d9;s7;s11;s1;s2;s3;s10;s10;s10;s11;s11;s12;s13;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;.866,3.5104,0;-3.467,1.995,0;.866,4.5104,0;-1.735,2.0001,0;0,3.0104,0;1.7313,-1.0038,0;-2.5966,.4976,0;1.7321,3.0104,0;2.5995,.495,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;1.366,4.5104,0;.366,4.5104,0;-1.7365,2.5001,0;-.433,3.2604,0;3.0322,.2444,0;1.299,5.7604,0;

Duplicates DB04565

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04565.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04565.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04565.sdf

Formula	C₁₁H₁₂N₂O₅
MW	252.23
InChIKey	CRHJDPGLFDNPOA-XEODEJGLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
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	-1.44
logP	0.42
PSA	115.73
MR	63.1885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.95025
PM7_Total_Energy_ev	-3362.66224
PM7_Electronic_Energy_ev	-20003.33564
PM7_Dipole_Debye	5.63859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	271.39
PM7_COSMO_Volue_cubic_ang	281.11
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-5.1805
PM7_Electronigativity_ev	5.1805
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	3.2565926768596043
OPENEYE_Name	4-acetamido-3-[(2-hydroxyacetyl)amino]benzoic acid
SMILES	c1cc(c(cc1C(=O)O)NC(=O)CO)NC(=O)C
Canonical_SMILES	OCC(=O)Nc1cc(ccc1NC(=O)C)C(=O)O
InChI	1/C11H12N2O5/c1-6(15)12-8-3-2-7(11(17)18)4-9(8)13-10(16)5-14/h2-4,14H,5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/f/h12-13,17H
InChI_3D	1S/C11H12N2O5/c1-6(15)12-8-3-2-7(11(17)18)4-9(8)13-10(16)5-14/h2-4,14H,5H2,1H3,(H,12,15)(H,13,16)(H,17,18)
AuxInfo	1/1/N:10,1,2,3,11,8,4,5,6,9,7,12,13,18,15,16,14,17/E:(17,18)/F:10,1,2,3,11,8,4,5,6,9,7,12,13,18,15,16,17,14/rA:30nCCCCCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s9;s5s8;s6s9;d7;d8;d9;s7;s11;s1;s2;s3;s10;s10;s10;s11;s11;s12;s13;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;.866,3.5104,0;-3.467,1.995,0;.866,4.5104,0;-1.735,2.0001,0;0,3.0104,0;1.7313,-1.0038,0;-2.5966,.4976,0;1.7321,3.0104,0;2.5995,.495,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;1.366,4.5104,0;.366,4.5104,0;-1.7365,2.5001,0;-.433,3.2604,0;3.0322,.2444,0;1.299,5.7604,0;
Duplicates	DB04565
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04565.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04565.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04565.sdf