CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191163_s0_p0 (105025)

Formula C₁₁H₁₄N₂O₃

MW 222.24

InChIKey PQEUTGZYJPUCNX-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.61

logP 1.9251

PSA 106.41

MR 59.9791

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.10466

PM7_Total_Energy_ev -2798.74075

PM7_Electronic_Energy_ev -17779.38328

PM7_Dipole_Debye 2.47889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 233.72

PM7_COSMO_Volue_cubic_ang 269.15

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -4.651

PM7_Electronigativity_ev 4.651

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 2.596231517042727

OPENEYE_Name (2~{S})-2-amino-4-(2-aminophenyl)-2-methyl-4-oxo-butanoic acid

SMILES c1ccc(c(c1)C(=O)CC(C(=O)O)(C)N)N

Canonical_SMILES OC(=O)[C@](CC(=O)c1ccccc1N)(N)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/h15H

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)/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:9,1,2,3,4,10,5,6,7,8,11,12,13,14,16,15/rA:30cCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/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;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.9666,1.8596,0;4.3286,.4925,0;2.5995,1.4976,0;3.4641,.995,0;0,3.0104,0;2.9615,.1305,0;1.7379,3.0001,0;4.9666,1.8566,0;3.4692,2.7271,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.5799,.9248,0;4.0774,.0602,0;4.7609,.2412,0;2.8508,1.9299,0;2.3483,1.0653,0;-.433,3.2604,0;.433,3.2604,0;3.2103,-.3033,0;2.4615,.132,0;3.7205,3.1594,0;

Duplicates ChEBI191163_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191163_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191163_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191163_s0_p0.sdf

Formula	C₁₁H₁₄N₂O₃
MW	222.24
InChIKey	PQEUTGZYJPUCNX-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.61
logP	1.9251
PSA	106.41
MR	59.9791
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.10466
PM7_Total_Energy_ev	-2798.74075
PM7_Electronic_Energy_ev	-17779.38328
PM7_Dipole_Debye	2.47889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	233.72
PM7_COSMO_Volue_cubic_ang	269.15
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-4.651
PM7_Electronigativity_ev	4.651
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	2.596231517042727
OPENEYE_Name	(2~{S})-2-amino-4-(2-aminophenyl)-2-methyl-4-oxo-butanoic acid
SMILES	c1ccc(c(c1)C(=O)CC(C(=O)O)(C)N)N
Canonical_SMILES	OC(=O)[C@](CC(=O)c1ccccc1N)(N)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/h15H
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)/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:9,1,2,3,4,10,5,6,7,8,11,12,13,14,16,15/rA:30cCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/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;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.9666,1.8596,0;4.3286,.4925,0;2.5995,1.4976,0;3.4641,.995,0;0,3.0104,0;2.9615,.1305,0;1.7379,3.0001,0;4.9666,1.8566,0;3.4692,2.7271,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.5799,.9248,0;4.0774,.0602,0;4.7609,.2412,0;2.8508,1.9299,0;2.3483,1.0653,0;-.433,3.2604,0;.433,3.2604,0;3.2103,-.3033,0;2.4615,.132,0;3.7205,3.1594,0;
Duplicates	ChEBI191163_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191163_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191163_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191163_s0_p0.sdf