CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198524 (2541446)

Formula C₁₀H₁₃NO₃

MW 195.22

InChIKey YBUHABZMSNVUKQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

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 1.32

logP 2.1208

PSA 72.55

MR 53.7629

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.7622

PM7_Total_Energy_ev -2476.46876

PM7_Electronic_Energy_ev -14067.83852

PM7_Dipole_Debye 4.58182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -0.047

PM7_COSMO_Area_square_ang 230.94

PM7_COSMO_Volue_cubic_ang 238

PM7_Electron_Affinity_ev 0.047

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 8.79

PM7_Global_Hardness_ev 4.395

PM7_Global_Softness_ev 0.22753128555176336

PM7_Chemical_Potential_ev -4.442

PM7_Electronigativity_ev 4.442

PM7_Back_Donation_Energy_ev -1.09875

PM7_Electrophilicity_ev 2.244751308304892

OPENEYE_Name isopropyl 4-amino-2-hydroxy-benzoate

SMILES c1cc(cc(c1C(=O)OC(C)C)O)N

Canonical_SMILES CC(OC(=O)c1ccc(cc1O)N)C

InChI 1/C10H13NO3/c1-6(2)14-10(13)8-4-3-7(11)5-9(8)12/h3-6,12H,11H2,1-2H3

InChI_3D 1S/C10H13NO3/c1-6(2)14-10(13)8-4-3-7(11)5-9(8)12/h3-6,12H,11H2,1-2H3

AuxInfo 1/0/N:8,9,2,1,3,10,5,4,6,7,11,13,12,14/E:(1,2)/rA:27nCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8s9;s5;d7;s6;s7s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s11;s11;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.108,4.3651,0;-3.1029,2.6301,0;-2.6054,3.4976,0;1.7328,-.0038,0;-2.5995,1.4976,0;0,3.0104,0;-1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.6743,4.1164,0;-2.5418,4.6138,0;-1.8593,4.7988,0;-2.6691,2.3814,0;-3.5366,2.8788,0;-3.3516,2.1963,0;-3.0392,3.7463,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;

Duplicates CHEMBL5198524

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198524.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198524.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198524.sdf

Formula	C₁₀H₁₃NO₃
MW	195.22
InChIKey	YBUHABZMSNVUKQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
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	1.32
logP	2.1208
PSA	72.55
MR	53.7629
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.7622
PM7_Total_Energy_ev	-2476.46876
PM7_Electronic_Energy_ev	-14067.83852
PM7_Dipole_Debye	4.58182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-0.047
PM7_COSMO_Area_square_ang	230.94
PM7_COSMO_Volue_cubic_ang	238
PM7_Electron_Affinity_ev	0.047
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	8.79
PM7_Global_Hardness_ev	4.395
PM7_Global_Softness_ev	0.22753128555176336
PM7_Chemical_Potential_ev	-4.442
PM7_Electronigativity_ev	4.442
PM7_Back_Donation_Energy_ev	-1.09875
PM7_Electrophilicity_ev	2.244751308304892
OPENEYE_Name	isopropyl 4-amino-2-hydroxy-benzoate
SMILES	c1cc(cc(c1C(=O)OC(C)C)O)N
Canonical_SMILES	CC(OC(=O)c1ccc(cc1O)N)C
InChI	1/C10H13NO3/c1-6(2)14-10(13)8-4-3-7(11)5-9(8)12/h3-6,12H,11H2,1-2H3
InChI_3D	1S/C10H13NO3/c1-6(2)14-10(13)8-4-3-7(11)5-9(8)12/h3-6,12H,11H2,1-2H3
AuxInfo	1/0/N:8,9,2,1,3,10,5,4,6,7,11,13,12,14/E:(1,2)/rA:27nCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8s9;s5;d7;s6;s7s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s11;s11;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.108,4.3651,0;-3.1029,2.6301,0;-2.6054,3.4976,0;1.7328,-.0038,0;-2.5995,1.4976,0;0,3.0104,0;-1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.6743,4.1164,0;-2.5418,4.6138,0;-1.8593,4.7988,0;-2.6691,2.3814,0;-3.5366,2.8788,0;-3.3516,2.1963,0;-3.0392,3.7463,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;
Duplicates	CHEMBL5198524
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198524.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198524.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198524.sdf