CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02601_s0_p7 (2880)

Formula C₈H₉NO₃

MW 167.16

InChIKey LJCWONGJFPCTTL-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

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 -2.39

logP -0.2402

PSA 85.17

MR 43.9749

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.97725

PM7_Total_Energy_ev -2175.263

PM7_Electronic_Energy_ev -10908.03018

PM7_Dipole_Debye 10.19636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 189.9

PM7_COSMO_Volue_cubic_ang 193.18

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 8.713

PM7_Global_Hardness_ev 4.3565

PM7_Global_Softness_ev 0.2295420635831516

PM7_Chemical_Potential_ev -4.9965

PM7_Electronigativity_ev 4.9965

PM7_Back_Donation_Energy_ev -1.089125

PM7_Electrophilicity_ev 2.8652602146218293

OPENEYE_Name (2~{R})-2-azaniumyl-2-(4-hydroxyphenyl)acetate

SMILES c1cc(ccc1C(C(=O)[O-])[NH3+])O

Canonical_SMILES OC(=O)[C@@H](c1ccc(cc1)O)[NH3+]

InChI 1/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/f/h9H

InChI_3D 1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/p+1/t7-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,11,10,12/E:(1,2)(3,4)(11,12)/F:m/E:m/rA:21cCCCCCCCCN+OOO-HHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s8;d7;s6;s7;s1;s2;s3;s4;s8;s9;s9;s11;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2.75,0;0,-1.75,0;1,-1.75,0;-.866,-3.25,0;0,3.0104,0;.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1.75,0;1,-1.25,0;1,-2.25,0;-.433,3.2604,0;1.5,-1.75,0;

Duplicates DB02601_s0_p7;DB04291_p7;DB04308_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02601_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02601_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02601_s0_p7.sdf

Formula	C₈H₉NO₃
MW	167.16
InChIKey	LJCWONGJFPCTTL-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
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	-2.39
logP	-0.2402
PSA	85.17
MR	43.9749
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.97725
PM7_Total_Energy_ev	-2175.263
PM7_Electronic_Energy_ev	-10908.03018
PM7_Dipole_Debye	10.19636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	189.9
PM7_COSMO_Volue_cubic_ang	193.18
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	8.713
PM7_Global_Hardness_ev	4.3565
PM7_Global_Softness_ev	0.2295420635831516
PM7_Chemical_Potential_ev	-4.9965
PM7_Electronigativity_ev	4.9965
PM7_Back_Donation_Energy_ev	-1.089125
PM7_Electrophilicity_ev	2.8652602146218293
OPENEYE_Name	(2~{R})-2-azaniumyl-2-(4-hydroxyphenyl)acetate
SMILES	c1cc(ccc1C(C(=O)[O-])[NH3+])O
Canonical_SMILES	OC(=O)[C@@H](c1ccc(cc1)O)[NH3+]
InChI	1/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/f/h9H
InChI_3D	1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/p+1/t7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,11,10,12/E:(1,2)(3,4)(11,12)/F:m/E:m/rA:21cCCCCCCCCN+OOO-HHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s8;d7;s6;s7;s1;s2;s3;s4;s8;s9;s9;s11;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2.75,0;0,-1.75,0;1,-1.75,0;-.866,-3.25,0;0,3.0104,0;.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1.75,0;1,-1.25,0;1,-2.25,0;-.433,3.2604,0;1.5,-1.75,0;
Duplicates	DB02601_s0_p7;DB04291_p7;DB04308_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02601_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02601_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02601_s0_p7.sdf