CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04228_p7 (4541)

Formula C₈H₉NO₄

MW 183.16

InChIKey HOOWCUZPEFNHDT-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.27

logP -0.5346

PSA 105.4

MR 45.9979

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.52114

PM7_Total_Energy_ev -2470.73024

PM7_Electronic_Energy_ev -12654.99644

PM7_Dipole_Debye 9.34123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.591

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 199.2

PM7_COSMO_Volue_cubic_ang 204.04

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9.591

PM7_Energy_Gap_ev 8.716

PM7_Global_Hardness_ev 4.358

PM7_Global_Softness_ev 0.22946305644791187

PM7_Chemical_Potential_ev -5.233

PM7_Electronigativity_ev 5.233

PM7_Back_Donation_Energy_ev -1.0895

PM7_Electrophilicity_ev 3.141841326296466

OPENEYE_Name (2~{S})-2-azaniumyl-2-(3,5-dihydroxyphenyl)acetate

SMILES c1c(cc(cc1O)O)C(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](c1cc(O)cc(c1)O)[NH3+]

InChI 1/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/f/h9H

InChI_3D 1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/p+1/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,11,12,10,13/E:(1,2)(5,6)(10,11)(12,13)/F:m/E:m/rA:22cCCCCCCCCN+OOOO-HHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4s7;s8;d7;s5;s6;s7;s1;s2;s3;s8;s9;s9;s11;s12;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-1.7328,-.0038,0;-1.2315,-.8691,0;-3.4648,-.0063,0;1.7328,-.0038,0;0,3.0104,0;-2.5966,-1.505,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.6642,-1.1197,0;-.7989,-.6184,0;2.1662,.2456,0;-.433,3.2604,0;-.9809,-1.3017,0;

Duplicates DB04228_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04228_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04228_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04228_p7.sdf

Formula	C₈H₉NO₄
MW	183.16
InChIKey	HOOWCUZPEFNHDT-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.27
logP	-0.5346
PSA	105.4
MR	45.9979
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.52114
PM7_Total_Energy_ev	-2470.73024
PM7_Electronic_Energy_ev	-12654.99644
PM7_Dipole_Debye	9.34123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.591
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	199.2
PM7_COSMO_Volue_cubic_ang	204.04
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9.591
PM7_Energy_Gap_ev	8.716
PM7_Global_Hardness_ev	4.358
PM7_Global_Softness_ev	0.22946305644791187
PM7_Chemical_Potential_ev	-5.233
PM7_Electronigativity_ev	5.233
PM7_Back_Donation_Energy_ev	-1.0895
PM7_Electrophilicity_ev	3.141841326296466
OPENEYE_Name	(2~{S})-2-azaniumyl-2-(3,5-dihydroxyphenyl)acetate
SMILES	c1c(cc(cc1O)O)C(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](c1cc(O)cc(c1)O)[NH3+]
InChI	1/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/f/h9H
InChI_3D	1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/p+1/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,11,12,10,13/E:(1,2)(5,6)(10,11)(12,13)/F:m/E:m/rA:22cCCCCCCCCN+OOOO-HHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4s7;s8;d7;s5;s6;s7;s1;s2;s3;s8;s9;s9;s11;s12;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-1.7328,-.0038,0;-1.2315,-.8691,0;-3.4648,-.0063,0;1.7328,-.0038,0;0,3.0104,0;-2.5966,-1.505,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.6642,-1.1197,0;-.7989,-.6184,0;2.1662,.2456,0;-.433,3.2604,0;-.9809,-1.3017,0;
Duplicates	DB04228_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04228_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04228_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04228_p7.sdf