CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192576 (106134)

Formula C₁₃H₁₅NO₃

MW 233.27

InChIKey IMFWDOPIAXKRBO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.7433

PSA 51.32

MR 65.6842

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.26252

PM7_Total_Energy_ev -2870.89483

PM7_Electronic_Energy_ev -17506.55965

PM7_Dipole_Debye 2.19766

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 274.68

PM7_COSMO_Volue_cubic_ang 280.05

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 2.784480684612398

OPENEYE_Name ethyl 5-ethoxy-1~{H}-indole-2-carboxylate

SMILES c1cc(cc2c1[nH]c(c2)C(=O)OCC)OCC

Canonical_SMILES CCOc1ccc2c(c1)cc([nH]2)C(=O)OCC

InChI 1/C13H15NO3/c1-3-16-10-5-6-11-9(7-10)8-12(14-11)13(15)17-4-2/h5-8,14H,3-4H2,1-2H3

InChI_3D 1S/C13H15NO3/c1-3-16-10-5-6-11-9(7-10)8-12(14-11)13(15)17-4-2/h5-8,14H,3-4H2,1-2H3

AuxInfo 1/0/N:10,11,12,13,2,1,3,4,5,7,6,8,9,14,15,16,17/rA:32nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;d4;s8;;;s10;s11;s6s8;d9;s7s12;s9s13;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;4.2858,.5024,0;-.8624,-2.5012,0;3.7856,3.1004,0;-.8639,-1.5013,0;4.2857,2.2344,0;2.6938,1.3169,0;4.7859,-.3636,0;-.8653,-.5013,0;4.7857,1.3684,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-.8617,-3.0012,0;3.3527,2.8504,0;4.2186,3.3504,0;3.5356,3.5334,0;-1.3639,-1.502,0;-.3639,-1.5005,0;4.7187,2.4844,0;3.8527,1.9844,0;2.8483,1.7924,0;

Duplicates ChEBI192576

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192576.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192576.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192576.sdf

Formula	C₁₃H₁₅NO₃
MW	233.27
InChIKey	IMFWDOPIAXKRBO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.7433
PSA	51.32
MR	65.6842
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.26252
PM7_Total_Energy_ev	-2870.89483
PM7_Electronic_Energy_ev	-17506.55965
PM7_Dipole_Debye	2.19766
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	274.68
PM7_COSMO_Volue_cubic_ang	280.05
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	2.784480684612398
OPENEYE_Name	ethyl 5-ethoxy-1~{H}-indole-2-carboxylate
SMILES	c1cc(cc2c1[nH]c(c2)C(=O)OCC)OCC
Canonical_SMILES	CCOc1ccc2c(c1)cc([nH]2)C(=O)OCC
InChI	1/C13H15NO3/c1-3-16-10-5-6-11-9(7-10)8-12(14-11)13(15)17-4-2/h5-8,14H,3-4H2,1-2H3
InChI_3D	1S/C13H15NO3/c1-3-16-10-5-6-11-9(7-10)8-12(14-11)13(15)17-4-2/h5-8,14H,3-4H2,1-2H3
AuxInfo	1/0/N:10,11,12,13,2,1,3,4,5,7,6,8,9,14,15,16,17/rA:32nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;d4;s8;;;s10;s11;s6s8;d9;s7s12;s9s13;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;4.2858,.5024,0;-.8624,-2.5012,0;3.7856,3.1004,0;-.8639,-1.5013,0;4.2857,2.2344,0;2.6938,1.3169,0;4.7859,-.3636,0;-.8653,-.5013,0;4.7857,1.3684,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-.8617,-3.0012,0;3.3527,2.8504,0;4.2186,3.3504,0;3.5356,3.5334,0;-1.3639,-1.502,0;-.3639,-1.5005,0;4.7187,2.4844,0;3.8527,1.9844,0;2.8483,1.7924,0;
Duplicates	ChEBI192576
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192576.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192576.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192576.sdf