CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193544 (106875)

Formula C₁₁H₁₁NO₃

MW 205.21

InChIKey FDADMESSMPJUJC-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 1.809

PSA 73.32

MR 56.8325

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.72924

PM7_Total_Energy_ev -2572.01088

PM7_Electronic_Energy_ev -14758.3727

PM7_Dipole_Debye 3.56438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 227.38

PM7_COSMO_Volue_cubic_ang 240.35

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -4.4005

PM7_Electronigativity_ev 4.4005

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 2.3704737727996084

OPENEYE_Name 2-(5-hydroxy-2-methyl-1~{H}-indol-3-yl)acetic acid

SMILES c1cc(cc2c1[nH]c(c2CC(=O)O)C)O

Canonical_SMILES OC(=O)Cc1c(C)[nH]c2c1cc(O)cc2

InChI 1/C11H11NO3/c1-6-8(5-11(14)15)9-4-7(13)2-3-10(9)12-6/h2-4,12-13H,5H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C11H11NO3/c1-6-8(5-11(14)15)9-4-7(13)2-3-10(9)12-6/h2-4,12-13H,5H2,1H3,(H,14,15)

AuxInfo 1/1/N:10,2,1,3,11,8,7,5,4,6,9,12,14,13,15/E:(14,15)/F:10,2,1,3,11,8,7,5,4,6,9,12,14,15,13/rA:26nCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;;s8;s5s9;s6s8;d9;s7;s9;s1;s2;s3;s10;s10;s10;s11;s11;s12;s14;s15;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;3.3117,-2.2146,0;4.2858,.5024,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;-.8653,-.5013,0;4.2899,-2.4226,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;-.8646,-1.0013,0;4.4444,-2.8981,0;

Duplicates ChEBI193544

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193544.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193544.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193544.sdf

Formula	C₁₁H₁₁NO₃
MW	205.21
InChIKey	FDADMESSMPJUJC-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	1.809
PSA	73.32
MR	56.8325
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.72924
PM7_Total_Energy_ev	-2572.01088
PM7_Electronic_Energy_ev	-14758.3727
PM7_Dipole_Debye	3.56438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	227.38
PM7_COSMO_Volue_cubic_ang	240.35
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-4.4005
PM7_Electronigativity_ev	4.4005
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	2.3704737727996084
OPENEYE_Name	2-(5-hydroxy-2-methyl-1~{H}-indol-3-yl)acetic acid
SMILES	c1cc(cc2c1[nH]c(c2CC(=O)O)C)O
Canonical_SMILES	OC(=O)Cc1c(C)[nH]c2c1cc(O)cc2
InChI	1/C11H11NO3/c1-6-8(5-11(14)15)9-4-7(13)2-3-10(9)12-6/h2-4,12-13H,5H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C11H11NO3/c1-6-8(5-11(14)15)9-4-7(13)2-3-10(9)12-6/h2-4,12-13H,5H2,1H3,(H,14,15)
AuxInfo	1/1/N:10,2,1,3,11,8,7,5,4,6,9,12,14,13,15/E:(14,15)/F:10,2,1,3,11,8,7,5,4,6,9,12,14,15,13/rA:26nCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;;s8;s5s9;s6s8;d9;s7;s9;s1;s2;s3;s10;s10;s10;s11;s11;s12;s14;s15;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;3.3117,-2.2146,0;4.2858,.5024,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;-.8653,-.5013,0;4.2899,-2.4226,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;-.8646,-1.0013,0;4.4444,-2.8981,0;
Duplicates	ChEBI193544
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193544.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193544.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193544.sdf