CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191163_s0_p7 (105026)

Formula C₁₁H₁₄N₂O₃

MW 222.24

InChIKey PQEUTGZYJPUCNX-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.9

logP 0.508

PSA 108.03

MR 61.2368

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.66859

PM7_Total_Energy_ev -2797.83748

PM7_Electronic_Energy_ev -17567.85512

PM7_Dipole_Debye 9.57343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev -0.143

PM7_COSMO_Area_square_ang 235.97

PM7_COSMO_Volue_cubic_ang 262.19

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -4.2865

PM7_Electronigativity_ev 4.2865

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 2.217217599855195

OPENEYE_Name (2~{S})-4-(2-aminophenyl)-2-azaniumyl-2-methyl-4-oxo-butanoate

SMILES c1ccc(c(c1)C(=O)CC(C(=O)[O-])(C)[NH3+])N

Canonical_SMILES OC(=O)[C@](CC(=O)c1ccccc1N)([NH3+])C

InChI 1/C11H14N2O3/c1-11(13,10(15)16)6-9(14)7-4-2-3-5-8(7)12/h2-5H,6,12-13H2,1H3,(H,15,16)/f/h13H

InChI_3D 1S/C11H14N2O3/c1-11(13,10(15)16)6-9(14)7-4-2-3-5-8(7)12/h2-5H,6,12-13H2,1H3,(H,15,16)/p+1/t11-/m0/s1

AuxInfo 1/1/N:9,1,2,3,4,10,5,6,7,8,11,12,13,14,15,16/E:(15,16)/F:m/E:m/rA:30cCCCCCCCCCCCNN+OOO-HHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s7;s8s9s10;s6;s11;d7;d8;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;4.6173,2.2327,0;4.9793,.8656,0;3.2502,1.8707,0;4.1147,1.3681,0;0,3.0104,0;3.6122,.5036,0;2.3886,3.3732,0;5.6173,2.2297,0;4.1198,3.1002,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.2305,1.2978,0;4.728,.4333,0;5.4115,.6143,0;3.5014,2.3029,0;2.9989,1.4384,0;-.433,3.2604,0;.433,3.2604,0;4.0444,.2523,0;3.1799,.7548,0;3.3609,.0713,0;

Duplicates ChEBI191163_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191163_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191163_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191163_s0_p7.sdf

Formula	C₁₁H₁₄N₂O₃
MW	222.24
InChIKey	PQEUTGZYJPUCNX-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.9
logP	0.508
PSA	108.03
MR	61.2368
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.66859
PM7_Total_Energy_ev	-2797.83748
PM7_Electronic_Energy_ev	-17567.85512
PM7_Dipole_Debye	9.57343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	-0.143
PM7_COSMO_Area_square_ang	235.97
PM7_COSMO_Volue_cubic_ang	262.19
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-4.2865
PM7_Electronigativity_ev	4.2865
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	2.217217599855195
OPENEYE_Name	(2~{S})-4-(2-aminophenyl)-2-azaniumyl-2-methyl-4-oxo-butanoate
SMILES	c1ccc(c(c1)C(=O)CC(C(=O)[O-])(C)[NH3+])N
Canonical_SMILES	OC(=O)[C@](CC(=O)c1ccccc1N)([NH3+])C
InChI	1/C11H14N2O3/c1-11(13,10(15)16)6-9(14)7-4-2-3-5-8(7)12/h2-5H,6,12-13H2,1H3,(H,15,16)/f/h13H
InChI_3D	1S/C11H14N2O3/c1-11(13,10(15)16)6-9(14)7-4-2-3-5-8(7)12/h2-5H,6,12-13H2,1H3,(H,15,16)/p+1/t11-/m0/s1
AuxInfo	1/1/N:9,1,2,3,4,10,5,6,7,8,11,12,13,14,15,16/E:(15,16)/F:m/E:m/rA:30cCCCCCCCCCCCNN+OOO-HHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s7;s8s9s10;s6;s11;d7;d8;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;4.6173,2.2327,0;4.9793,.8656,0;3.2502,1.8707,0;4.1147,1.3681,0;0,3.0104,0;3.6122,.5036,0;2.3886,3.3732,0;5.6173,2.2297,0;4.1198,3.1002,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.2305,1.2978,0;4.728,.4333,0;5.4115,.6143,0;3.5014,2.3029,0;2.9989,1.4384,0;-.433,3.2604,0;.433,3.2604,0;4.0444,.2523,0;3.1799,.7548,0;3.3609,.0713,0;
Duplicates	ChEBI191163_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191163_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191163_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191163_s0_p7.sdf