CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179420 (95416)

Formula C₁₁H₁₁NO₃

MW 205.21

InChIKey JAAYVMHPQAMBJS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 1.4863

PSA 40.46

MR 55.6615

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.42113

PM7_Total_Energy_ev -2569.41258

PM7_Electronic_Energy_ev -14857.06913

PM7_Dipole_Debye 4.58151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 231.8

PM7_COSMO_Volue_cubic_ang 240.15

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.311

PM7_Global_Hardness_ev 4.1555

PM7_Global_Softness_ev 0.24064492840813378

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -1.038875

PM7_Electrophilicity_ev 2.5754424557814946

OPENEYE_Name methyl 1-methoxyindole-3-carboxylate

SMILES c1ccc2c(c1)c(cn2OC)C(=O)OC

Canonical_SMILES COC(=O)c1cn(c2c1cccc2)OC

InChI 1/C11H11NO3/c1-14-11(13)9-7-12(15-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3

InChI_3D 1S/C11H11NO3/c1-14-11(13)9-7-12(15-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,5,6,7,8,9,12,13,14,15/rA:26nCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;s5s8;d9;s9s10;s11s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;2.6426,-2.9578,0;3.981,2.4759,0;2.6938,1.3169,0;3.9809,-1.4715,0;2.3336,-2.0067,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.167,-3.1122,0;3.1181,-2.8033,0;2.7971,-3.4333,0;4.0849,1.9868,0;3.877,2.965,0;4.47,2.5798,0;

Duplicates ChEBI179420

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179420.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179420.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179420.sdf

Formula	C₁₁H₁₁NO₃
MW	205.21
InChIKey	JAAYVMHPQAMBJS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	1.4863
PSA	40.46
MR	55.6615
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.42113
PM7_Total_Energy_ev	-2569.41258
PM7_Electronic_Energy_ev	-14857.06913
PM7_Dipole_Debye	4.58151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	231.8
PM7_COSMO_Volue_cubic_ang	240.15
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.311
PM7_Global_Hardness_ev	4.1555
PM7_Global_Softness_ev	0.24064492840813378
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-1.038875
PM7_Electrophilicity_ev	2.5754424557814946
OPENEYE_Name	methyl 1-methoxyindole-3-carboxylate
SMILES	c1ccc2c(c1)c(cn2OC)C(=O)OC
Canonical_SMILES	COC(=O)c1cn(c2c1cccc2)OC
InChI	1/C11H11NO3/c1-14-11(13)9-7-12(15-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3
InChI_3D	1S/C11H11NO3/c1-14-11(13)9-7-12(15-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,5,6,7,8,9,12,13,14,15/rA:26nCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;s5s8;d9;s9s10;s11s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;2.6426,-2.9578,0;3.981,2.4759,0;2.6938,1.3169,0;3.9809,-1.4715,0;2.3336,-2.0067,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.167,-3.1122,0;3.1181,-2.8033,0;2.7971,-3.4333,0;4.0849,1.9868,0;3.877,2.965,0;4.47,2.5798,0;
Duplicates	ChEBI179420
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179420.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179420.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179420.sdf