CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03552_p7 (3835)

Formula C₉H₁₁NO₃

MW 181.19

InChIKey JZKXXXDKRQWDET-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP -0.3702

PSA 85.17

MR 48.7819

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.73284

PM7_Total_Energy_ev -2325.28704

PM7_Electronic_Energy_ev -12397.82035

PM7_Dipole_Debye 10.09887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -0.164

PM7_COSMO_Area_square_ang 206.48

PM7_COSMO_Volue_cubic_ang 215.11

PM7_Electron_Affinity_ev 0.164

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 9.23

PM7_Global_Hardness_ev 4.615

PM7_Global_Softness_ev 0.21668472372697725

PM7_Chemical_Potential_ev -4.779

PM7_Electronigativity_ev 4.779

PM7_Back_Donation_Energy_ev -1.15375

PM7_Electrophilicity_ev 2.4744139761646804

OPENEYE_Name (2~{S})-2-azaniumyl-3-(3-hydroxyphenyl)propanoate

SMILES c1cc(cc(c1)O)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1cccc(c1)O)[NH3+]

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/h10H

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)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,10,12,11,13/E:(12,13)/F:m/E:m/rA:24cCCCCCCCCCN+OOO-HHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;s9;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;s10;/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;1.0968,-1.3689,0;0,3.0104,0;2.5956,-2.2371,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;-.433,3.2604,0;3.896,-1.2569,0;

Duplicates DB03552_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03552_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03552_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03552_p7.sdf

Formula	C₉H₁₁NO₃
MW	181.19
InChIKey	JZKXXXDKRQWDET-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	-0.3702
PSA	85.17
MR	48.7819
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.73284
PM7_Total_Energy_ev	-2325.28704
PM7_Electronic_Energy_ev	-12397.82035
PM7_Dipole_Debye	10.09887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-0.164
PM7_COSMO_Area_square_ang	206.48
PM7_COSMO_Volue_cubic_ang	215.11
PM7_Electron_Affinity_ev	0.164
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	9.23
PM7_Global_Hardness_ev	4.615
PM7_Global_Softness_ev	0.21668472372697725
PM7_Chemical_Potential_ev	-4.779
PM7_Electronigativity_ev	4.779
PM7_Back_Donation_Energy_ev	-1.15375
PM7_Electrophilicity_ev	2.4744139761646804
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(3-hydroxyphenyl)propanoate
SMILES	c1cc(cc(c1)O)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1cccc(c1)O)[NH3+]
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/h10H
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)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,10,12,11,13/E:(12,13)/F:m/E:m/rA:24cCCCCCCCCCN+OOO-HHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;s9;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;s10;/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;1.0968,-1.3689,0;0,3.0104,0;2.5956,-2.2371,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;-.433,3.2604,0;3.896,-1.2569,0;
Duplicates	DB03552_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03552_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03552_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03552_p7.sdf