CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182632 (97661)

Formula C₁₁H₁₁NO₂

MW 189.21

InChIKey QJNNHJVSQUUHHE-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.1034

PSA 53.09

MR 54.8095

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.24527

PM7_Total_Energy_ev -2276.62976

PM7_Electronic_Energy_ev -12995.04136

PM7_Dipole_Debye 3.00953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev -0.121

PM7_COSMO_Area_square_ang 217.81

PM7_COSMO_Volue_cubic_ang 229.52

PM7_Electron_Affinity_ev 0.121

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -4.283

PM7_Electronigativity_ev 4.283

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 2.2037588899567515

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

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

Canonical_SMILES OC(=O)Cc1c(C)[nH]c2c1cccc2

InChI 1/C11H11NO2/c1-7-9(6-11(13)14)8-4-2-3-5-10(8)12-7/h2-5,12H,6H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H11NO2/c1-7-9(6-11(13)14)8-4-2-3-5-10(8)12-7/h2-5,12H,6H2,1H3,(H,13,14)

AuxInfo 1/1/N:10,1,2,3,4,11,8,5,6,7,9,12,13,14/E:(13,14)/F:10,1,2,3,4,11,8,5,6,7,9,12,14,13/rA:25nCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s8;s6s9;s7s8;d9;s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;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;4.2899,-2.4226,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;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;4.4444,-2.8981,0;

Duplicates ChEBI182632

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182632.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182632.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182632.sdf

Formula	C₁₁H₁₁NO₂
MW	189.21
InChIKey	QJNNHJVSQUUHHE-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.1034
PSA	53.09
MR	54.8095
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.24527
PM7_Total_Energy_ev	-2276.62976
PM7_Electronic_Energy_ev	-12995.04136
PM7_Dipole_Debye	3.00953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	-0.121
PM7_COSMO_Area_square_ang	217.81
PM7_COSMO_Volue_cubic_ang	229.52
PM7_Electron_Affinity_ev	0.121
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-4.283
PM7_Electronigativity_ev	4.283
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	2.2037588899567515
OPENEYE_Name	2-(2-methyl-1~{H}-indol-3-yl)acetic acid
SMILES	c1ccc2c(c1)c(c([nH]2)C)CC(=O)O
Canonical_SMILES	OC(=O)Cc1c(C)[nH]c2c1cccc2
InChI	1/C11H11NO2/c1-7-9(6-11(13)14)8-4-2-3-5-10(8)12-7/h2-5,12H,6H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H11NO2/c1-7-9(6-11(13)14)8-4-2-3-5-10(8)12-7/h2-5,12H,6H2,1H3,(H,13,14)
AuxInfo	1/1/N:10,1,2,3,4,11,8,5,6,7,9,12,13,14/E:(13,14)/F:10,1,2,3,4,11,8,5,6,7,9,12,14,13/rA:25nCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s8;s6s9;s7s8;d9;s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;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;4.2899,-2.4226,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;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;4.4444,-2.8981,0;
Duplicates	ChEBI182632
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182632.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182632.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182632.sdf