CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193831 (107154)

Formula C₁₁H₁₀N₂O₄

MW 234.21

InChIKey FJCNFDVCHKLFIH-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 -123.80829

PM7_Total_Energy_ev -3039.77454

PM7_Electronic_Energy_ev -17562.7272

PM7_Dipole_Debye 4.58541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 246.78

PM7_COSMO_Volue_cubic_ang 257.37

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.569

PM7_Electronigativity_ev 4.569

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.578527791501976

OPENEYE_Name 2-[(7-hydroxy-1~{H}-indole-3-carbonyl)amino]acetic acid

SMILES c1cc2c(c[nH]c2c(c1)O)C(=O)NCC(=O)O

Canonical_SMILES OC(=O)CNC(=O)c1c[nH]c2c1cccc2O

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

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

AuxInfo 1/1/N:1,2,3,4,11,5,6,8,10,7,9,12,13,16,15,17,14/E:(15,16)/F:1,2,3,4,11,5,6,8,10,7,9,12,13,16,17,15,14/rA:27nCCCCCCCCCCCNNOOOOHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;d3s7;s6;;s10;s4s7;s9s11;d9;d10;s8;s10;s1;s2;s3;s4;s11;s11;s12;s13;s16;s17;/rC:;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;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;.868,2.5138,0;5.577,-3.5816,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;3.8143,-2.5771,0;4.7654,-2.2681,0;2.8483,1.7924,0;4.3155,-1.1,0;.435,2.7638,0;5.7315,-4.0572,0;

Duplicates ChEBI193831

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193831.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193831.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193831.sdf

Formula	C₁₁H₁₀N₂O₄
MW	234.21
InChIKey	FJCNFDVCHKLFIH-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	-123.80829
PM7_Total_Energy_ev	-3039.77454
PM7_Electronic_Energy_ev	-17562.7272
PM7_Dipole_Debye	4.58541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	246.78
PM7_COSMO_Volue_cubic_ang	257.37
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.569
PM7_Electronigativity_ev	4.569
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.578527791501976
OPENEYE_Name	2-[(7-hydroxy-1~{H}-indole-3-carbonyl)amino]acetic acid
SMILES	c1cc2c(c[nH]c2c(c1)O)C(=O)NCC(=O)O
Canonical_SMILES	OC(=O)CNC(=O)c1c[nH]c2c1cccc2O
InChI	1/C11H10N2O4/c14-8-3-1-2-6-7(4-12-10(6)8)11(17)13-5-9(15)16/h1-4,12,14H,5H2,(H,13,17)(H,15,16)/f/h13,15H
InChI_3D	1S/C11H10N2O4/c14-8-3-1-2-6-7(4-12-10(6)8)11(17)13-5-9(15)16/h1-4,12,14H,5H2,(H,13,17)(H,15,16)
AuxInfo	1/1/N:1,2,3,4,11,5,6,8,10,7,9,12,13,16,15,17,14/E:(15,16)/F:1,2,3,4,11,5,6,8,10,7,9,12,13,16,17,15,14/rA:27nCCCCCCCCCCCNNOOOOHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;d3s7;s6;;s10;s4s7;s9s11;d9;d10;s8;s10;s1;s2;s3;s4;s11;s11;s12;s13;s16;s17;/rC:;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;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;.868,2.5138,0;5.577,-3.5816,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;3.8143,-2.5771,0;4.7654,-2.2681,0;2.8483,1.7924,0;4.3155,-1.1,0;.435,2.7638,0;5.7315,-4.0572,0;
Duplicates	ChEBI193831
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193831.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193831.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193831.sdf