CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109004 (9648)

Formula C₁₁H₁₁NO₅

MW 237.21

InChIKey ZNHZOYIHGBRZNY-NLVQTBMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 1.3415

PSA 92.7

MR 59.213

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.87012

PM7_Total_Energy_ev -3163.1351

PM7_Electronic_Energy_ev -18418.49101

PM7_Dipole_Debye 5.08605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 257.15

PM7_COSMO_Volue_cubic_ang 268.6

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 8.513

PM7_Global_Hardness_ev 4.2565

PM7_Global_Softness_ev 0.2349348055914484

PM7_Chemical_Potential_ev -5.1725

PM7_Electronigativity_ev 5.1725

PM7_Back_Donation_Energy_ev -1.064125

PM7_Electrophilicity_ev 3.142811729120169

OPENEYE_Name 4-acetamido-3-acetoxy-benzoic acid

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

Canonical_SMILES CC(=O)Oc1cc(ccc1NC(=O)C)C(=O)O

InChI 1/C11H11NO5/c1-6(13)12-9-4-3-8(11(15)16)5-10(9)17-7(2)14/h3-5H,1-2H3,(H,12,13)(H,15,16)/f/h12,15H

InChI_3D 1S/C11H11NO5/c1-6(13)12-9-4-3-8(11(15)16)5-10(9)17-7(2)14/h3-5H,1-2H3,(H,12,13)(H,15,16)

AuxInfo 1/1/N:10,11,1,2,3,8,9,4,5,6,7,12,14,15,13,16,17/E:(15,16)/F:10,11,1,2,3,8,9,4,5,6,7,12,14,15,16,13,17/rA:28nCCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s9;s5s8;d7;d8;d9;s7;s6s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.7379,3.0001,0;.866,3.5104,0;-2.6054,3.4976,0;.866,4.5104,0;-1.735,2.0001,0;1.7313,-1.0038,0;-.8734,3.5027,0;1.7321,3.0104,0;2.5995,.495,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-3.0392,3.7463,0;1.366,4.5104,0;.866,5.0104,0;.366,4.5104,0;-2.1673,1.7489,0;3.0322,.2444,0;

Duplicates CHEMBL109004

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109004.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109004.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109004.sdf

Formula	C₁₁H₁₁NO₅
MW	237.21
InChIKey	ZNHZOYIHGBRZNY-NLVQTBMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	1.3415
PSA	92.7
MR	59.213
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.87012
PM7_Total_Energy_ev	-3163.1351
PM7_Electronic_Energy_ev	-18418.49101
PM7_Dipole_Debye	5.08605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	257.15
PM7_COSMO_Volue_cubic_ang	268.6
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	8.513
PM7_Global_Hardness_ev	4.2565
PM7_Global_Softness_ev	0.2349348055914484
PM7_Chemical_Potential_ev	-5.1725
PM7_Electronigativity_ev	5.1725
PM7_Back_Donation_Energy_ev	-1.064125
PM7_Electrophilicity_ev	3.142811729120169
OPENEYE_Name	4-acetamido-3-acetoxy-benzoic acid
SMILES	c1cc(c(cc1C(=O)O)OC(=O)C)NC(=O)C
Canonical_SMILES	CC(=O)Oc1cc(ccc1NC(=O)C)C(=O)O
InChI	1/C11H11NO5/c1-6(13)12-9-4-3-8(11(15)16)5-10(9)17-7(2)14/h3-5H,1-2H3,(H,12,13)(H,15,16)/f/h12,15H
InChI_3D	1S/C11H11NO5/c1-6(13)12-9-4-3-8(11(15)16)5-10(9)17-7(2)14/h3-5H,1-2H3,(H,12,13)(H,15,16)
AuxInfo	1/1/N:10,11,1,2,3,8,9,4,5,6,7,12,14,15,13,16,17/E:(15,16)/F:10,11,1,2,3,8,9,4,5,6,7,12,14,15,16,13,17/rA:28nCCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s9;s5s8;d7;d8;d9;s7;s6s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.7379,3.0001,0;.866,3.5104,0;-2.6054,3.4976,0;.866,4.5104,0;-1.735,2.0001,0;1.7313,-1.0038,0;-.8734,3.5027,0;1.7321,3.0104,0;2.5995,.495,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-3.0392,3.7463,0;1.366,4.5104,0;.866,5.0104,0;.366,4.5104,0;-2.1673,1.7489,0;3.0322,.2444,0;
Duplicates	CHEMBL109004
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109004.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109004.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109004.sdf