CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03679_p7 (3967)

Formula C₁₁H₁₂N₂O₃

MW 220.23

InChIKey VAUYGGXCASQWHK-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 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.86

logP 0.1111

PSA 100.96

MR 60.6386

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.28231

PM7_Total_Energy_ev -2770.29076

PM7_Electronic_Energy_ev -16680.05339

PM7_Dipole_Debye 14.24687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 235.32

PM7_COSMO_Volue_cubic_ang 254.04

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -4.8355

PM7_Electronigativity_ev 4.8355

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 2.817455145198217

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

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

Canonical_SMILES OC(=O)[C@H](Cc1c(O)[nH]c2c1cccc2)[NH3+]

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

InChI_3D 1S/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,8,13-14H,5,12H2,(H,15,16)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,5,6,11,7,8,9,13,12,15,14,16/E:(15,16)/F:m/E:m/rA:28cCCCCCCCCCCCNN+OOO-HHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s9s10;s7s8;s11;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s15;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;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;4.2858,.5024,0;2.1527,-3.5018,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.0962,-3.0112,0;3.1452,-3.3202,0;4.5358,.9354,0;3.7752,-3.6413,0;

Duplicates DB03679_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03679_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03679_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03679_p7.sdf

Formula	C₁₁H₁₂N₂O₃
MW	220.23
InChIKey	VAUYGGXCASQWHK-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	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.86
logP	0.1111
PSA	100.96
MR	60.6386
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.28231
PM7_Total_Energy_ev	-2770.29076
PM7_Electronic_Energy_ev	-16680.05339
PM7_Dipole_Debye	14.24687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	235.32
PM7_COSMO_Volue_cubic_ang	254.04
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-4.8355
PM7_Electronigativity_ev	4.8355
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	2.817455145198217
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(2-hydroxy-1~{H}-indol-3-yl)propanoate
SMILES	c1ccc2c(c1)c(c([nH]2)O)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1c(O)[nH]c2c1cccc2)[NH3+]
InChI	1/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,8,13-14H,5,12H2,(H,15,16)/f/h12H
InChI_3D	1S/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,8,13-14H,5,12H2,(H,15,16)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,5,6,11,7,8,9,13,12,15,14,16/E:(15,16)/F:m/E:m/rA:28cCCCCCCCCCCCNN+OOO-HHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s9s10;s7s8;s11;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s15;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;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;4.2858,.5024,0;2.1527,-3.5018,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.0962,-3.0112,0;3.1452,-3.3202,0;4.5358,.9354,0;3.7752,-3.6413,0;
Duplicates	DB03679_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03679_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03679_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03679_p7.sdf