CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08638_p7 (8257)

Formula C₁₁H₁₂N₂O₄

MW 236.23

InChIKey STOHYHPMXPRWTJ-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.31

logP -0.2195

PSA 99.33

MR 61.4637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.12869

PM7_Total_Energy_ev -3061.71264

PM7_Electronic_Energy_ev -18517.63843

PM7_Dipole_Debye 12.17213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 250.02

PM7_COSMO_Volue_cubic_ang 274.35

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -5.2655

PM7_Electronigativity_ev 5.2655

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 3.5144492647990875

OPENEYE_Name (2~{S})-2-azaniumyl-3-(1-hydroperoxyindol-3-yl)propanoate

SMILES c1ccc2c(c1)c(cn2OO)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OOn1cc(c2c1cccc2)C[C@@H](C(=O)O)[NH3+]

InChI 1/C11H12N2O4/c12-9(11(14)15)5-7-6-13(17-16)10-4-2-1-3-8(7)10/h1-4,6,9,16H,5,12H2,(H,14,15)/f/h12H

InChI_3D 1S/C11H12N2O4/c12-9(11(14)15)5-7-6-13(17-16)10-4-2-1-3-8(7)10/h1-4,6,9,16H,5,12H2,(H,14,15)/p+1/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,5,7,6,11,8,9,13,12,14,15,16,17/E:(14,15)/F:m/E:m/rA:29cCCCCCCCCCCCNN+OO-OOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s11;d9;s9;;s12s16;s1;s2;s3;s4;s5;s10;s10;s11;s13;s13;s16;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.5924,-3.2369,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8524,-3.879,0;1.8493,-2.5678,0;2.3844,-4.2151,0;3.981,2.4759,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;4.328,-3.7245,0;3.3769,-4.0335,0;4.1355,2.9514,0;4.0069,-4.3546,0;

Duplicates DB08638_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08638_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08638_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08638_p7.sdf

Formula	C₁₁H₁₂N₂O₄
MW	236.23
InChIKey	STOHYHPMXPRWTJ-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.31
logP	-0.2195
PSA	99.33
MR	61.4637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.12869
PM7_Total_Energy_ev	-3061.71264
PM7_Electronic_Energy_ev	-18517.63843
PM7_Dipole_Debye	12.17213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	250.02
PM7_COSMO_Volue_cubic_ang	274.35
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-5.2655
PM7_Electronigativity_ev	5.2655
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	3.5144492647990875
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(1-hydroperoxyindol-3-yl)propanoate
SMILES	c1ccc2c(c1)c(cn2OO)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OOn1cc(c2c1cccc2)C[C@@H](C(=O)O)[NH3+]
InChI	1/C11H12N2O4/c12-9(11(14)15)5-7-6-13(17-16)10-4-2-1-3-8(7)10/h1-4,6,9,16H,5,12H2,(H,14,15)/f/h12H
InChI_3D	1S/C11H12N2O4/c12-9(11(14)15)5-7-6-13(17-16)10-4-2-1-3-8(7)10/h1-4,6,9,16H,5,12H2,(H,14,15)/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,5,7,6,11,8,9,13,12,14,15,16,17/E:(14,15)/F:m/E:m/rA:29cCCCCCCCCCCCNN+OO-OOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s11;d9;s9;;s12s16;s1;s2;s3;s4;s5;s10;s10;s11;s13;s13;s16;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.5924,-3.2369,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8524,-3.879,0;1.8493,-2.5678,0;2.3844,-4.2151,0;3.981,2.4759,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;4.328,-3.7245,0;3.3769,-4.0335,0;4.1355,2.9514,0;4.0069,-4.3546,0;
Duplicates	DB08638_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08638_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08638_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08638_p7.sdf