CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08638_p0 (8256)

Formula C₁₁H₁₂N₂O₄

MW 236.23

InChIKey STOHYHPMXPRWTJ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.03

logP 1.1976

PSA 97.71

MR 60.206

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.03042

PM7_Total_Energy_ev -3062.56376

PM7_Electronic_Energy_ev -18813.79629

PM7_Dipole_Debye 2.42016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 246.41

PM7_COSMO_Volue_cubic_ang 273.52

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -4.7985

PM7_Electronigativity_ev 4.7985

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 2.911316506511569

OPENEYE_Name (2~{S})-2-amino-3-(1-hydroperoxyindol-3-yl)propanoic acid

SMILES c1ccc2c(c1)c(cn2OO)CC(C(=O)O)N

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

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/h14H

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)/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:1,2,3,4,10,5,7,6,11,8,9,13,12,15,14,16,17/rA:29cCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s11;d9;s9;;s12s16;s1;s2;s3;s4;s5;s10;s10;s11;s13;s13;s15;s16;/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;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;2.9515,-3.9088,0;4.5988,-3.3737,0;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;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.7533,-3.8492,0;4.1355,2.9514,0;

Duplicates DB08638_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08638_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08638_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08638_p0.sdf

Formula	C₁₁H₁₂N₂O₄
MW	236.23
InChIKey	STOHYHPMXPRWTJ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.03
logP	1.1976
PSA	97.71
MR	60.206
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.03042
PM7_Total_Energy_ev	-3062.56376
PM7_Electronic_Energy_ev	-18813.79629
PM7_Dipole_Debye	2.42016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	246.41
PM7_COSMO_Volue_cubic_ang	273.52
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-4.7985
PM7_Electronigativity_ev	4.7985
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	2.911316506511569
OPENEYE_Name	(2~{S})-2-amino-3-(1-hydroperoxyindol-3-yl)propanoic acid
SMILES	c1ccc2c(c1)c(cn2OO)CC(C(=O)O)N
Canonical_SMILES	OOn1cc(c2c1cccc2)C[C@@H](C(=O)O)N
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/h14H
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)/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:1,2,3,4,10,5,7,6,11,8,9,13,12,15,14,16,17/rA:29cCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s11;d9;s9;;s12s16;s1;s2;s3;s4;s5;s10;s10;s11;s13;s13;s15;s16;/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;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;2.9515,-3.9088,0;4.5988,-3.3737,0;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;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.7533,-3.8492,0;4.1355,2.9514,0;
Duplicates	DB08638_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08638_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08638_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08638_p0.sdf