CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04159_p0 (4461)

Formula C₁₁H₁₂N₂O₃

MW 220.23

InChIKey ITFHGBKXKUVKBW-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

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 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.33

logP 1.3135

PSA 99.34

MR 58.5197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.92059

PM7_Total_Energy_ev -2771.23486

PM7_Electronic_Energy_ev -16961.23034

PM7_Dipole_Debye 3.57184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 232.72

PM7_COSMO_Volue_cubic_ang 255.85

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 2.5276625074805508

OPENEYE_Name (2~{S},3~{S})-2-amino-3-hydroxy-3-(1~{H}-indol-3-yl)propanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)C(C(C(=O)O)N)O

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

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/h15H

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)/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:1,2,3,4,5,6,7,8,11,10,9,13,12,16,15,14/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s11;d9;s9;s10;s1;s2;s3;s4;s5;s10;s11;s12;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;3.9538,-.9546,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.7533,-3.8492,0;4.0578,-.4655,0;

Duplicates DB04159_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04159_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04159_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04159_p0.sdf

Formula	C₁₁H₁₂N₂O₃
MW	220.23
InChIKey	ITFHGBKXKUVKBW-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
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	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.33
logP	1.3135
PSA	99.34
MR	58.5197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.92059
PM7_Total_Energy_ev	-2771.23486
PM7_Electronic_Energy_ev	-16961.23034
PM7_Dipole_Debye	3.57184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	232.72
PM7_COSMO_Volue_cubic_ang	255.85
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	2.5276625074805508
OPENEYE_Name	(2~{S},3~{S})-2-amino-3-hydroxy-3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)C(C(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H]([C@H](c1c[nH]c2c1cccc2)O)N
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/h15H
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)/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:1,2,3,4,5,6,7,8,11,10,9,13,12,16,15,14/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s11;d9;s9;s10;s1;s2;s3;s4;s5;s10;s11;s12;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;3.9538,-.9546,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.7533,-3.8492,0;4.0578,-.4655,0;
Duplicates	DB04159_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04159_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04159_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04159_p0.sdf