CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06807 (6124)

Formula C₁₃H₁₁NO₃

MW 229.23

InChIKey DNVVZWSVACQWJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.7748

PSA 72.55

MR 64.2699

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.95338

PM7_Total_Energy_ev -2816.95859

PM7_Electronic_Energy_ev -16790.5493

PM7_Dipole_Debye 4.9988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -0.159

PM7_COSMO_Area_square_ang 255.27

PM7_COSMO_Volue_cubic_ang 267.94

PM7_Electron_Affinity_ev 0.159

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 8.763

PM7_Global_Hardness_ev 4.3815

PM7_Global_Softness_ev 0.22823234052265207

PM7_Chemical_Potential_ev -4.5405

PM7_Electronigativity_ev 4.5405

PM7_Back_Donation_Energy_ev -1.095375

PM7_Electrophilicity_ev 2.3526349709003767

OPENEYE_Name phenyl 4-amino-2-hydroxy-benzoate

SMILES c1ccc(cc1)OC(=O)c2ccc(cc2O)N

Canonical_SMILES Nc1ccc(c(c1)O)C(=O)Oc1ccccc1

InChI 1/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2

InChI_3D 1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2

AuxInfo 1/0/N:1,2,3,6,7,5,4,8,10,11,9,12,13,14,16,15,17/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5d8;d6s7;s8d9;s9;s10;d13;s12;s11s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;.006,5.0104,0;.006,6.0105,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,6.0155,0;-.866,4.5104,0;-.8571,6.5155,0;0,2.0104,0;-1.738,5.0104,0;-.866,3.5104,0;-.8527,7.5155,0;-1.7321,3.0104,0;-2.6055,4.513,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4386,4.7598,0;.4398,6.2592,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1606,6.2681,0;-1.2846,7.7674,0;-.4186,7.7636,0;-2.607,4.013,0;

Duplicates DB06807

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06807.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06807.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06807.sdf

Formula	C₁₃H₁₁NO₃
MW	229.23
InChIKey	DNVVZWSVACQWJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.7748
PSA	72.55
MR	64.2699
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.95338
PM7_Total_Energy_ev	-2816.95859
PM7_Electronic_Energy_ev	-16790.5493
PM7_Dipole_Debye	4.9988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-0.159
PM7_COSMO_Area_square_ang	255.27
PM7_COSMO_Volue_cubic_ang	267.94
PM7_Electron_Affinity_ev	0.159
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	8.763
PM7_Global_Hardness_ev	4.3815
PM7_Global_Softness_ev	0.22823234052265207
PM7_Chemical_Potential_ev	-4.5405
PM7_Electronigativity_ev	4.5405
PM7_Back_Donation_Energy_ev	-1.095375
PM7_Electrophilicity_ev	2.3526349709003767
OPENEYE_Name	phenyl 4-amino-2-hydroxy-benzoate
SMILES	c1ccc(cc1)OC(=O)c2ccc(cc2O)N
Canonical_SMILES	Nc1ccc(c(c1)O)C(=O)Oc1ccccc1
InChI	1/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2
InChI_3D	1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2
AuxInfo	1/0/N:1,2,3,6,7,5,4,8,10,11,9,12,13,14,16,15,17/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5d8;d6s7;s8d9;s9;s10;d13;s12;s11s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;.006,5.0104,0;.006,6.0105,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,6.0155,0;-.866,4.5104,0;-.8571,6.5155,0;0,2.0104,0;-1.738,5.0104,0;-.866,3.5104,0;-.8527,7.5155,0;-1.7321,3.0104,0;-2.6055,4.513,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4386,4.7598,0;.4398,6.2592,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1606,6.2681,0;-1.2846,7.7674,0;-.4186,7.7636,0;-2.607,4.013,0;
Duplicates	DB06807
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06807.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06807.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06807.sdf