CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195384_s0_p0 (108487)

Formula C₁₁H₁₂N₂O₄

MW 236.23

InChIKey BZRCOYDQHJWPQZ-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.59

logP 0.4666

PSA 112.65

MR 61.6797

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.46895

PM7_Total_Energy_ev -3066.9924

PM7_Electronic_Energy_ev -19475.45424

PM7_Dipole_Debye 3.19686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 235.09

PM7_COSMO_Volue_cubic_ang 266.18

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 8.692

PM7_Global_Hardness_ev 4.346

PM7_Global_Softness_ev 0.2300966405890474

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -1.0865

PM7_Electrophilicity_ev 2.765693626323056

OPENEYE_Name (2~{S})-2-amino-3-[(3~{S})-3-hydroxy-2-oxo-indolin-3-yl]propanoic acid

SMILES c1ccc2c(c1)C(C(=O)N2)(CC(C(=O)O)N)O

Canonical_SMILES OC(=O)[C@H](C[C@@]1(O)C(=O)Nc2c1cccc2)N

InChI 1/C11H12N2O4/c12-7(9(14)15)5-11(17)6-3-1-2-4-8(6)13-10(11)16/h1-4,7,17H,5,12H2,(H,13,16)(H,14,15)/f/h13-14H

InChI_3D 1S/C11H12N2O4/c12-7(9(14)15)5-11(17)6-3-1-2-4-8(6)13-10(11)16/h1-4,7,17H,5,12H2,(H,13,16)(H,14,15)/t7-,11-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,5,11,6,8,7,9,13,12,15,16,14,17/E:(14,15)/F:1,2,3,4,10,5,11,6,8,7,9,13,12,16,15,14,17/rA:29cCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7;s9;s8s10;s6s7;s11;d7;d8;s8;s9;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;3.9258,-2.1786,0;2.6938,-.3125,0;3.5598,-.8125,0;4.4258,-1.3126,0;2.6938,1.3169,0;5.2918,-1.8126,0;4.2858,.5024,0;2.9258,-2.1785,0;4.4258,-3.0446,0;2.287,-1.226,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.8098,-.3795,0;3.3098,-1.2455,0;4.6758,-.8796,0;2.8483,1.7924,0;5.7248,-1.5626,0;5.2918,-2.3126,0;4.1757,-3.4776,0;1.7897,-1.2783,0;

Duplicates ChEBI195384_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195384_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195384_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195384_s0_p0.sdf

Formula	C₁₁H₁₂N₂O₄
MW	236.23
InChIKey	BZRCOYDQHJWPQZ-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.59
logP	0.4666
PSA	112.65
MR	61.6797
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.46895
PM7_Total_Energy_ev	-3066.9924
PM7_Electronic_Energy_ev	-19475.45424
PM7_Dipole_Debye	3.19686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	235.09
PM7_COSMO_Volue_cubic_ang	266.18
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	8.692
PM7_Global_Hardness_ev	4.346
PM7_Global_Softness_ev	0.2300966405890474
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-1.0865
PM7_Electrophilicity_ev	2.765693626323056
OPENEYE_Name	(2~{S})-2-amino-3-[(3~{S})-3-hydroxy-2-oxo-indolin-3-yl]propanoic acid
SMILES	c1ccc2c(c1)C(C(=O)N2)(CC(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H](C[C@@]1(O)C(=O)Nc2c1cccc2)N
InChI	1/C11H12N2O4/c12-7(9(14)15)5-11(17)6-3-1-2-4-8(6)13-10(11)16/h1-4,7,17H,5,12H2,(H,13,16)(H,14,15)/f/h13-14H
InChI_3D	1S/C11H12N2O4/c12-7(9(14)15)5-11(17)6-3-1-2-4-8(6)13-10(11)16/h1-4,7,17H,5,12H2,(H,13,16)(H,14,15)/t7-,11-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,5,11,6,8,7,9,13,12,15,16,14,17/E:(14,15)/F:1,2,3,4,10,5,11,6,8,7,9,13,12,16,15,14,17/rA:29cCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7;s9;s8s10;s6s7;s11;d7;d8;s8;s9;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;3.9258,-2.1786,0;2.6938,-.3125,0;3.5598,-.8125,0;4.4258,-1.3126,0;2.6938,1.3169,0;5.2918,-1.8126,0;4.2858,.5024,0;2.9258,-2.1785,0;4.4258,-3.0446,0;2.287,-1.226,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.8098,-.3795,0;3.3098,-1.2455,0;4.6758,-.8796,0;2.8483,1.7924,0;5.7248,-1.5626,0;5.2918,-2.3126,0;4.1757,-3.4776,0;1.7897,-1.2783,0;
Duplicates	ChEBI195384_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195384_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195384_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195384_s0_p0.sdf