CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193830 (107153)

Formula C₁₁H₁₀N₂O₄

MW 234.21

InChIKey DDYKMDUGOAVXCE-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 1.0788

PSA 102.42

MR 59.8967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.61252

PM7_Total_Energy_ev -3039.85755

PM7_Electronic_Energy_ev -17462.46306

PM7_Dipole_Debye 3.71146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 247.88

PM7_COSMO_Volue_cubic_ang 258.11

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 8.168

PM7_Global_Hardness_ev 4.084

PM7_Global_Softness_ev 0.24485798237022527

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -1.021

PM7_Electrophilicity_ev 2.705607370225269

OPENEYE_Name 2-[(6-hydroxy-1~{H}-indole-3-carbonyl)amino]acetic acid

SMILES c1cc(cc2c1c(c[nH]2)C(=O)NCC(=O)O)O

Canonical_SMILES OC(=O)CNC(=O)c1c[nH]c2c1ccc(c2)O

InChI 1/C11H10N2O4/c14-6-1-2-7-8(4-12-9(7)3-6)11(17)13-5-10(15)16/h1-4,12,14H,5H2,(H,13,17)(H,15,16)/f/h13,15H

InChI_3D 1S/C11H10N2O4/c14-6-1-2-7-8(4-12-9(7)3-6)11(17)13-5-10(15)16/h1-4,12,14H,5H2,(H,13,17)(H,15,16)

AuxInfo 1/1/N:2,1,3,4,11,8,5,6,7,10,9,12,13,16,15,17,14/E:(15,16)/F:2,1,3,4,11,8,5,6,7,10,9,12,13,16,17,15,14/rA:27nCCCCCCCCCCCNNOOOOHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;s6;;s10;s4s7;s9s11;d9;d10;s8;s10;s1;s2;s3;s4;s11;s11;s12;s13;s16;s17;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;3.0028,-1.2636,0;4.5988,-3.3737,0;4.2899,-2.4226,0;2.6938,1.3169,0;3.9809,-1.4715,0;2.3336,-2.0067,0;3.9297,-4.1168,0;-.8675,1.5032,0;5.577,-3.5816,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;3.8143,-2.5771,0;4.7654,-2.2681,0;2.8483,1.7924,0;4.3155,-1.1,0;-1.2998,1.252,0;5.7315,-4.0572,0;

Duplicates ChEBI193830

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193830.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193830.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193830.sdf

Formula	C₁₁H₁₀N₂O₄
MW	234.21
InChIKey	DDYKMDUGOAVXCE-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	1.0788
PSA	102.42
MR	59.8967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.61252
PM7_Total_Energy_ev	-3039.85755
PM7_Electronic_Energy_ev	-17462.46306
PM7_Dipole_Debye	3.71146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	247.88
PM7_COSMO_Volue_cubic_ang	258.11
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	8.168
PM7_Global_Hardness_ev	4.084
PM7_Global_Softness_ev	0.24485798237022527
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-1.021
PM7_Electrophilicity_ev	2.705607370225269
OPENEYE_Name	2-[(6-hydroxy-1~{H}-indole-3-carbonyl)amino]acetic acid
SMILES	c1cc(cc2c1c(c[nH]2)C(=O)NCC(=O)O)O
Canonical_SMILES	OC(=O)CNC(=O)c1c[nH]c2c1ccc(c2)O
InChI	1/C11H10N2O4/c14-6-1-2-7-8(4-12-9(7)3-6)11(17)13-5-10(15)16/h1-4,12,14H,5H2,(H,13,17)(H,15,16)/f/h13,15H
InChI_3D	1S/C11H10N2O4/c14-6-1-2-7-8(4-12-9(7)3-6)11(17)13-5-10(15)16/h1-4,12,14H,5H2,(H,13,17)(H,15,16)
AuxInfo	1/1/N:2,1,3,4,11,8,5,6,7,10,9,12,13,16,15,17,14/E:(15,16)/F:2,1,3,4,11,8,5,6,7,10,9,12,13,16,17,15,14/rA:27nCCCCCCCCCCCNNOOOOHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;s6;;s10;s4s7;s9s11;d9;d10;s8;s10;s1;s2;s3;s4;s11;s11;s12;s13;s16;s17;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;3.0028,-1.2636,0;4.5988,-3.3737,0;4.2899,-2.4226,0;2.6938,1.3169,0;3.9809,-1.4715,0;2.3336,-2.0067,0;3.9297,-4.1168,0;-.8675,1.5032,0;5.577,-3.5816,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;3.8143,-2.5771,0;4.7654,-2.2681,0;2.8483,1.7924,0;4.3155,-1.1,0;-1.2998,1.252,0;5.7315,-4.0572,0;
Duplicates	ChEBI193830
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193830.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193830.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193830.sdf