CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04159_p7 (4462)

Formula C₁₁H₁₂N₂O₃

MW 220.23

InChIKey ITFHGBKXKUVKBW-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.62

logP -0.1036

PSA 100.96

MR 59.7774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.69246

PM7_Total_Energy_ev -2770.17482

PM7_Electronic_Energy_ev -16940.81697

PM7_Dipole_Debye 7.43907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 232.61

PM7_COSMO_Volue_cubic_ang 254.72

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 2.3702580558539204

OPENEYE_Name (2~{S},3~{S})-2-azaniumyl-3-hydroxy-3-(1~{H}-indol-3-yl)propanoate

SMILES c1ccc2c(c1)c(c[nH]2)C(C(C(=O)[O-])[NH3+])O

Canonical_SMILES OC(=O)[C@H]([C@H](c1c[nH]c2c1cccc2)O)[NH3+]

InChI 1/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/f/h12H

InChI_3D 1S/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/p+1/t9-,10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,10,9,13,12,16,14,15/E:(15,16)/F:m/E:m/rA:28cCCCCCCCCCCCNN+OO-OHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s11;d9;s9;s10;s1;s2;s3;s4;s5;s10;s11;s12;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;4.1856,-1.6679,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.759,-2.1314,0;4.019,-2.7735,0;2.8483,1.7924,0;4.328,-3.7245,0;3.3769,-4.0335,0;4.2895,-1.1788,0;4.0069,-4.3546,0;

Duplicates DB04159_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04159_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04159_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04159_p7.sdf

Formula	C₁₁H₁₂N₂O₃
MW	220.23
InChIKey	ITFHGBKXKUVKBW-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.62
logP	-0.1036
PSA	100.96
MR	59.7774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.69246
PM7_Total_Energy_ev	-2770.17482
PM7_Electronic_Energy_ev	-16940.81697
PM7_Dipole_Debye	7.43907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	232.61
PM7_COSMO_Volue_cubic_ang	254.72
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	2.3702580558539204
OPENEYE_Name	(2~{S},3~{S})-2-azaniumyl-3-hydroxy-3-(1~{H}-indol-3-yl)propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)C(C(C(=O)[O-])[NH3+])O
Canonical_SMILES	OC(=O)[C@H]([C@H](c1c[nH]c2c1cccc2)O)[NH3+]
InChI	1/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/f/h12H
InChI_3D	1S/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/p+1/t9-,10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,10,9,13,12,16,14,15/E:(15,16)/F:m/E:m/rA:28cCCCCCCCCCCCNN+OO-OHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s11;d9;s9;s10;s1;s2;s3;s4;s5;s10;s11;s12;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;4.1856,-1.6679,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.759,-2.1314,0;4.019,-2.7735,0;2.8483,1.7924,0;4.328,-3.7245,0;3.3769,-4.0335,0;4.2895,-1.1788,0;4.0069,-4.3546,0;
Duplicates	DB04159_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04159_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04159_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04159_p7.sdf