CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47993 (13881)

Formula C₁₁H₁₂N₂O₄

MW 236.23

InChIKey FKJQZUQEYSGYFZ-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.17

logP 1.244

PSA 96.79

MR 59.0055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.60037

PM7_Total_Energy_ev -3064.37711

PM7_Electronic_Energy_ev -18750.01428

PM7_Dipole_Debye 2.83869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -0.251

PM7_COSMO_Area_square_ang 247.28

PM7_COSMO_Volue_cubic_ang 275.96

PM7_Electron_Affinity_ev 0.251

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -4.4245

PM7_Electronigativity_ev 4.4245

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 2.345297741703606

OPENEYE_Name (2~{S})-2-(dihydroxyamino)-3-(1~{H}-indol-3-yl)propanoic acid

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

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

InChI 1/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/f/h14H

InChI_3D 1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,5,7,6,8,11,9,12,13,14,15,16,17/E:(14,15)(16,17)/F:1,2,3,4,10,5,7,6,8,11,9,12,13,15,14,16,17/E:(16,17)/rA:29cCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s11;d9;s9;s13;s13;s1;s2;s3;s4;s5;s10;s10;s11;s12;s15;s16;s17;/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;2.3607,-2.5236,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.2628,-1.9057,0;1.6176,-1.8544,0;2.1527,-3.5018,0;5.0059,-2.5748,0;4.4708,-.9275,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4662,-2.6902,0;2.8483,1.7924,0;1.6772,-3.6562,0;5.4815,-2.4204,0;4.9463,-.7731,0;

Duplicates ChEBI47993

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47993.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47993.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47993.sdf

Formula	C₁₁H₁₂N₂O₄
MW	236.23
InChIKey	FKJQZUQEYSGYFZ-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.17
logP	1.244
PSA	96.79
MR	59.0055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.60037
PM7_Total_Energy_ev	-3064.37711
PM7_Electronic_Energy_ev	-18750.01428
PM7_Dipole_Debye	2.83869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-0.251
PM7_COSMO_Area_square_ang	247.28
PM7_COSMO_Volue_cubic_ang	275.96
PM7_Electron_Affinity_ev	0.251
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-4.4245
PM7_Electronigativity_ev	4.4245
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	2.345297741703606
OPENEYE_Name	(2~{S})-2-(dihydroxyamino)-3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N(O)O
Canonical_SMILES	ON([C@H](C(=O)O)Cc1c[nH]c2c1cccc2)O
InChI	1/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/f/h14H
InChI_3D	1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,5,7,6,8,11,9,12,13,14,15,16,17/E:(14,15)(16,17)/F:1,2,3,4,10,5,7,6,8,11,9,12,13,15,14,16,17/E:(16,17)/rA:29cCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s11;d9;s9;s13;s13;s1;s2;s3;s4;s5;s10;s10;s11;s12;s15;s16;s17;/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;2.3607,-2.5236,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.2628,-1.9057,0;1.6176,-1.8544,0;2.1527,-3.5018,0;5.0059,-2.5748,0;4.4708,-.9275,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4662,-2.6902,0;2.8483,1.7924,0;1.6772,-3.6562,0;5.4815,-2.4204,0;4.9463,-.7731,0;
Duplicates	ChEBI47993
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47993.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47993.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47993.sdf