CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15874 (5237)

Formula C₁₄H₁₄N₂O₅

MW 290.28

InChIKey OVEAWSPZRGBTSS-HHCUJAEKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 1.1454

PSA 119.49

MR 73.845

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.41026

PM7_Total_Energy_ev -3758.0877

PM7_Electronic_Energy_ev -25318.13892

PM7_Dipole_Debye 4.68848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 291.93

PM7_COSMO_Volue_cubic_ang 341.28

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.5596358035821614

OPENEYE_Name (2~{R})-2-[(2-carboxyacetyl)amino]-3-(1~{H}-indol-3-yl)propanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)CC(=O)O

Canonical_SMILES O=C(N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)CC(=O)O

InChI 1/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/f/h16,18,20H

InChI_3D 1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1

AuxInfo 1/1/N:1,2,3,4,12,13,5,7,6,8,14,9,10,11,15,16,17,18,20,19,21/E:(18,19)(20,21)/F:1,2,3,4,12,13,5,7,6,8,14,9,10,11,15,16,17,20,18,21,19/rA:35cCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;s7;s9s10;s11s12;s5s8;s9s14;d9;d10;d11;s10;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.5988,-3.3737,0;5.2168,-5.2758,0;2.3607,-2.5236,0;3.0028,-1.2636,0;4.9078,-4.3247,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.268,-2.6306,0;4.5476,-6.0189,0;2.1527,-3.5018,0;6.1949,-5.4838,0;1.6176,-1.8544,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.3834,-4.1703,0;4.4323,-4.4792,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.2861,-3.5373,0;6.3494,-5.9593,0;1.142,-2.0089,0;

Duplicates ChEBI15874

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15874.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15874.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15874.sdf

Formula	C₁₄H₁₄N₂O₅
MW	290.28
InChIKey	OVEAWSPZRGBTSS-HHCUJAEKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	1.1454
PSA	119.49
MR	73.845
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.41026
PM7_Total_Energy_ev	-3758.0877
PM7_Electronic_Energy_ev	-25318.13892
PM7_Dipole_Debye	4.68848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	291.93
PM7_COSMO_Volue_cubic_ang	341.28
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.5596358035821614
OPENEYE_Name	(2~{R})-2-[(2-carboxyacetyl)amino]-3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)CC(=O)O
Canonical_SMILES	O=C(N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)CC(=O)O
InChI	1/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/f/h16,18,20H
InChI_3D	1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1
AuxInfo	1/1/N:1,2,3,4,12,13,5,7,6,8,14,9,10,11,15,16,17,18,20,19,21/E:(18,19)(20,21)/F:1,2,3,4,12,13,5,7,6,8,14,9,10,11,15,16,17,20,18,21,19/rA:35cCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;s7;s9s10;s11s12;s5s8;s9s14;d9;d10;d11;s10;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.5988,-3.3737,0;5.2168,-5.2758,0;2.3607,-2.5236,0;3.0028,-1.2636,0;4.9078,-4.3247,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.268,-2.6306,0;4.5476,-6.0189,0;2.1527,-3.5018,0;6.1949,-5.4838,0;1.6176,-1.8544,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.3834,-4.1703,0;4.4323,-4.4792,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.2861,-3.5373,0;6.3494,-5.9593,0;1.142,-2.0089,0;
Duplicates	ChEBI15874
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15874.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15874.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15874.sdf