CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08060 (7592)

Formula C₁₀H₁₁NO₃

MW 193.2

InChIKey BIASMBPERGWEBX-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 1.8975

PSA 80.39

MR 52.4267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.97356

PM7_Total_Energy_ev -2449.478

PM7_Electronic_Energy_ev -13208.48477

PM7_Dipole_Debye 1.57976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 222.18

PM7_COSMO_Volue_cubic_ang 228.18

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -4.6965

PM7_Electronigativity_ev 4.6965

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 2.6967981721481844

OPENEYE_Name 4-(2-aminophenyl)-4-oxo-butanoic acid

SMILES c1ccc(c(c1)C(=O)CCC(=O)O)N

Canonical_SMILES OC(=O)CCC(=O)c1ccccc1N

InChI 1/C10H11NO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H11NO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,9,10,5,6,7,8,11,12,13,14/E:(13,14)/F:1,2,3,4,9,10,5,6,7,8,11,12,14,13/rA:25nCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s7;s8s9;s6;d7;d8;s8;s1;s2;s3;s4;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;4.3286,.4925,0;2.5995,1.4976,0;3.4641,.995,0;0,3.0104,0;1.7379,3.0001,0;5.1961,.9899,0;4.3257,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3483,1.0653,0;2.8508,1.9299,0;3.7154,1.4273,0;3.2128,.5628,0;-.433,3.2604,0;.433,3.2604,0;4.758,-.7588,0;

Duplicates DB08060

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08060.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08060.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08060.sdf

Formula	C₁₀H₁₁NO₃
MW	193.2
InChIKey	BIASMBPERGWEBX-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	1.8975
PSA	80.39
MR	52.4267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.97356
PM7_Total_Energy_ev	-2449.478
PM7_Electronic_Energy_ev	-13208.48477
PM7_Dipole_Debye	1.57976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	222.18
PM7_COSMO_Volue_cubic_ang	228.18
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-4.6965
PM7_Electronigativity_ev	4.6965
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	2.6967981721481844
OPENEYE_Name	4-(2-aminophenyl)-4-oxo-butanoic acid
SMILES	c1ccc(c(c1)C(=O)CCC(=O)O)N
Canonical_SMILES	OC(=O)CCC(=O)c1ccccc1N
InChI	1/C10H11NO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H11NO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,9,10,5,6,7,8,11,12,13,14/E:(13,14)/F:1,2,3,4,9,10,5,6,7,8,11,12,14,13/rA:25nCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s7;s8s9;s6;d7;d8;s8;s1;s2;s3;s4;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;4.3286,.4925,0;2.5995,1.4976,0;3.4641,.995,0;0,3.0104,0;1.7379,3.0001,0;5.1961,.9899,0;4.3257,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3483,1.0653,0;2.8508,1.9299,0;3.7154,1.4273,0;3.2128,.5628,0;-.433,3.2604,0;.433,3.2604,0;4.758,-.7588,0;
Duplicates	DB08060
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08060.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08060.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08060.sdf