CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02959_p0 (3238)

Formula C₁₁H₁₂N₂O₃

MW 220.23

InChIKey LDCYZAJDBXYCGN-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 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.95

logP 1.5282

PSA 99.34

MR 59.3809

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.74353

PM7_Total_Energy_ev -2771.35246

PM7_Electronic_Energy_ev -16801.41219

PM7_Dipole_Debye 4.42022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 234.36

PM7_COSMO_Volue_cubic_ang 260.1

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 2.4649518874907477

OPENEYE_Name (2~{S})-2-amino-3-(5-hydroxy-1~{H}-indol-3-yl)propanoic acid

SMILES c1cc(cc2c1[nH]cc2CC(C(=O)O)N)O

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N

InChI 1/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/f/h15H

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

AuxInfo 1/1/N:2,1,10,3,4,6,8,5,11,7,9,13,12,15,14,16/E:(15,16)/F:2,1,10,3,4,6,8,5,11,7,9,13,12,15,16,14/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9s10;s4s7;s11;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;2.3607,-2.5236,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;1.6176,-1.8544,0;-.8653,-.5013,0;2.1527,-3.5018,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.1098,-3.2697,0;3.2861,-3.5373,0;-.8646,-1.0013,0;1.6772,-3.6562,0;

Duplicates DB02959_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02959_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02959_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02959_p0.sdf

Formula	C₁₁H₁₂N₂O₃
MW	220.23
InChIKey	LDCYZAJDBXYCGN-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	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.95
logP	1.5282
PSA	99.34
MR	59.3809
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.74353
PM7_Total_Energy_ev	-2771.35246
PM7_Electronic_Energy_ev	-16801.41219
PM7_Dipole_Debye	4.42022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	234.36
PM7_COSMO_Volue_cubic_ang	260.1
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	2.4649518874907477
OPENEYE_Name	(2~{S})-2-amino-3-(5-hydroxy-1~{H}-indol-3-yl)propanoic acid
SMILES	c1cc(cc2c1[nH]cc2CC(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N
InChI	1/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/f/h15H
InChI_3D	1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
AuxInfo	1/1/N:2,1,10,3,4,6,8,5,11,7,9,13,12,15,14,16/E:(15,16)/F:2,1,10,3,4,6,8,5,11,7,9,13,12,15,16,14/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9s10;s4s7;s11;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;2.3607,-2.5236,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;1.6176,-1.8544,0;-.8653,-.5013,0;2.1527,-3.5018,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.1098,-3.2697,0;3.2861,-3.5373,0;-.8646,-1.0013,0;1.6772,-3.6562,0;
Duplicates	DB02959_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02959_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02959_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02959_p0.sdf