CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03552_p0 (3834)

Formula C₉H₁₁NO₃

MW 181.19

InChIKey JZKXXXDKRQWDET-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP 1.0469

PSA 83.55

MR 47.5242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.5024

PM7_Total_Energy_ev -2326.31386

PM7_Electronic_Energy_ev -12511.23972

PM7_Dipole_Debye 2.19213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev -0.185

PM7_COSMO_Area_square_ang 207.09

PM7_COSMO_Volue_cubic_ang 219.12

PM7_Electron_Affinity_ev 0.185

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 9.204

PM7_Global_Hardness_ev 4.602

PM7_Global_Softness_ev 0.21729682746631898

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -1.1505

PM7_Electrophilicity_ev 2.4897184919600175

OPENEYE_Name (2~{S})-2-amino-3-(3-hydroxyphenyl)propanoic acid

SMILES c1cc(cc(c1)O)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1cccc(c1)O)N

InChI 1/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,10,12,11,13/E:(12,13)/F:1,2,3,4,8,5,6,9,7,10,12,13,11/rA:24cCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;s9;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;2.5956,-2.2371,0;0,3.0104,0;1.0968,-1.3689,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4822,-.4364,0;1.9834,.4289,0;2.8487,-.0724,0;3.4627,-1.5063,0;3.8968,-.7569,0;-.433,3.2604,0;.8462,-1.8015,0;

Duplicates DB03552_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03552_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03552_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03552_p0.sdf

Formula	C₉H₁₁NO₃
MW	181.19
InChIKey	JZKXXXDKRQWDET-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	1.0469
PSA	83.55
MR	47.5242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.5024
PM7_Total_Energy_ev	-2326.31386
PM7_Electronic_Energy_ev	-12511.23972
PM7_Dipole_Debye	2.19213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	-0.185
PM7_COSMO_Area_square_ang	207.09
PM7_COSMO_Volue_cubic_ang	219.12
PM7_Electron_Affinity_ev	0.185
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	9.204
PM7_Global_Hardness_ev	4.602
PM7_Global_Softness_ev	0.21729682746631898
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-1.1505
PM7_Electrophilicity_ev	2.4897184919600175
OPENEYE_Name	(2~{S})-2-amino-3-(3-hydroxyphenyl)propanoic acid
SMILES	c1cc(cc(c1)O)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1cccc(c1)O)N
InChI	1/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,10,12,11,13/E:(12,13)/F:1,2,3,4,8,5,6,9,7,10,12,13,11/rA:24cCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;s9;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;2.5956,-2.2371,0;0,3.0104,0;1.0968,-1.3689,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4822,-.4364,0;1.9834,.4289,0;2.8487,-.0724,0;3.4627,-1.5063,0;3.8968,-.7569,0;-.433,3.2604,0;.8462,-1.8015,0;
Duplicates	DB03552_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03552_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03552_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03552_p0.sdf