CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28281 (8128)

Formula C₁₁H₁₁NO₃

MW 205.21

InChIKey COCNDHOPIHDTHK-NDKGDYFDNA-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 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.8036

PSA 62.32

MR 56.3355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.58673

PM7_Total_Energy_ev -2571.3198

PM7_Electronic_Energy_ev -14706.55085

PM7_Dipole_Debye 2.30591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 230.43

PM7_COSMO_Volue_cubic_ang 240.7

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -4.321

PM7_Electronigativity_ev 4.321

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 2.3044977783263394

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

SMILES c1cc(cc2c1[nH]cc2CC(=O)O)OC

Canonical_SMILES COc1ccc2c(c1)c(c[nH]2)CC(=O)O

InChI 1/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)/f/h13H

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

AuxInfo 1/1/N:10,2,1,11,3,4,6,8,5,7,9,12,13,14,15/E:(13,14)/F:10,2,1,11,3,4,6,8,5,7,9,12,14,13,15/rA:26nCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s6s9;s4s7;d9;s9;s8s10;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s14;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3117,-2.2146,0;-.8639,-1.5013,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.4444,-2.8981,0;

Duplicates ChEBI28281

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28281.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28281.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28281.sdf

Formula	C₁₁H₁₁NO₃
MW	205.21
InChIKey	COCNDHOPIHDTHK-NDKGDYFDNA-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	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.8036
PSA	62.32
MR	56.3355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.58673
PM7_Total_Energy_ev	-2571.3198
PM7_Electronic_Energy_ev	-14706.55085
PM7_Dipole_Debye	2.30591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	230.43
PM7_COSMO_Volue_cubic_ang	240.7
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-4.321
PM7_Electronigativity_ev	4.321
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	2.3044977783263394
OPENEYE_Name	2-(5-methoxy-1~{H}-indol-3-yl)acetic acid
SMILES	c1cc(cc2c1[nH]cc2CC(=O)O)OC
Canonical_SMILES	COc1ccc2c(c1)c(c[nH]2)CC(=O)O
InChI	1/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
AuxInfo	1/1/N:10,2,1,11,3,4,6,8,5,7,9,12,13,14,15/E:(13,14)/F:10,2,1,11,3,4,6,8,5,7,9,12,14,13,15/rA:26nCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s6s9;s4s7;d9;s9;s8s10;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s14;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3117,-2.2146,0;-.8639,-1.5013,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.4444,-2.8981,0;
Duplicates	ChEBI28281
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28281.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28281.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28281.sdf