CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100122_p0 (126)

Formula C₁₁H₁₃NO₂

MW 191.23

InChIKey DYSKIYNLUZTAPM-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.75

logP 1.2305

PSA 59.24

MR 57.0105

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.52111

PM7_Total_Energy_ev -2302.32817

PM7_Electronic_Energy_ev -13464.76212

PM7_Dipole_Debye 2.43823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.789

PM7_LUMO_Energy_ev -0.015

PM7_COSMO_Area_square_ang 222.29

PM7_COSMO_Volue_cubic_ang 244.81

PM7_Electron_Affinity_ev 0.015

PM7_Ionization_Energy_ev 9.789

PM7_Energy_Gap_ev 9.774

PM7_Global_Hardness_ev 4.887

PM7_Global_Softness_ev 0.2046245140167792

PM7_Chemical_Potential_ev -4.902

PM7_Electronigativity_ev 4.902

PM7_Back_Donation_Energy_ev -1.22175

PM7_Electrophilicity_ev 2.458523020257827

OPENEYE_Name (2~{R})-2-[(2~{S})-aziridin-2-yl]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)C2CN2

Canonical_SMILES OC(=O)[C@@H]([C@@H]1NC1)Cc1ccccc1

InChI 1/C11H13NO2/c13-11(14)9(10-7-12-10)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/f/h13H

InChI_3D 1S/C11H13NO2/c13-11(14)9(10-7-12-10)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,10,8,6,11,9,7,12,13,14/E:(2,3)(4,5)(13,14)/F:1,2,3,4,5,10,8,6,11,9,7,12,14,13/E:(2,3)(4,5)/rA:27cCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6;s7s9s10;s8s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;s12;s14;/rC:5.7095,1.7103,0;5.538,.725,0;4.9457,2.3558,0;4.5931,.3819,0;4.0009,2.0127,0;3.8198,1.024,0;2.2813,-.5986,0;;1,0,0;2.8799,.6827,0;1.9399,.3413,0;.5,.8682,0;1.6379,-1.3642,0;3.266,-.773,0;6.1794,1.8809,0;5.9212,.4039,0;5.0336,2.848,0;4.5074,-.1107,0;3.6191,2.3355,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;3.0505,.2127,0;2.7092,1.1527,0;1.7693,.8113,0;.5,1.3682,0;3.4366,-1.2429,0;

Duplicates CHEMBL100122_p0;CHEMBL318266_p0;CHEMBL318559_p0;CHEMBL321983_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p0.sdf

Formula	C₁₁H₁₃NO₂
MW	191.23
InChIKey	DYSKIYNLUZTAPM-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.75
logP	1.2305
PSA	59.24
MR	57.0105
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.52111
PM7_Total_Energy_ev	-2302.32817
PM7_Electronic_Energy_ev	-13464.76212
PM7_Dipole_Debye	2.43823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.789
PM7_LUMO_Energy_ev	-0.015
PM7_COSMO_Area_square_ang	222.29
PM7_COSMO_Volue_cubic_ang	244.81
PM7_Electron_Affinity_ev	0.015
PM7_Ionization_Energy_ev	9.789
PM7_Energy_Gap_ev	9.774
PM7_Global_Hardness_ev	4.887
PM7_Global_Softness_ev	0.2046245140167792
PM7_Chemical_Potential_ev	-4.902
PM7_Electronigativity_ev	4.902
PM7_Back_Donation_Energy_ev	-1.22175
PM7_Electrophilicity_ev	2.458523020257827
OPENEYE_Name	(2~{R})-2-[(2~{S})-aziridin-2-yl]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)C2CN2
Canonical_SMILES	OC(=O)[C@@H]([C@@H]1NC1)Cc1ccccc1
InChI	1/C11H13NO2/c13-11(14)9(10-7-12-10)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/f/h13H
InChI_3D	1S/C11H13NO2/c13-11(14)9(10-7-12-10)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,10,8,6,11,9,7,12,13,14/E:(2,3)(4,5)(13,14)/F:1,2,3,4,5,10,8,6,11,9,7,12,14,13/E:(2,3)(4,5)/rA:27cCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6;s7s9s10;s8s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;s12;s14;/rC:5.7095,1.7103,0;5.538,.725,0;4.9457,2.3558,0;4.5931,.3819,0;4.0009,2.0127,0;3.8198,1.024,0;2.2813,-.5986,0;;1,0,0;2.8799,.6827,0;1.9399,.3413,0;.5,.8682,0;1.6379,-1.3642,0;3.266,-.773,0;6.1794,1.8809,0;5.9212,.4039,0;5.0336,2.848,0;4.5074,-.1107,0;3.6191,2.3355,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;3.0505,.2127,0;2.7092,1.1527,0;1.7693,.8113,0;.5,1.3682,0;3.4366,-1.2429,0;
Duplicates	CHEMBL100122_p0;CHEMBL318266_p0;CHEMBL318559_p0;CHEMBL321983_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100122_p0.sdf