CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190903 (2533167)

Formula C₁₂H₁₃NO₃

MW 219.24

InChIKey CDWQVZDCDBWSSU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.0606

PSA 51.46

MR 61.3095

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.77633

PM7_Total_Energy_ev -2721.12996

PM7_Electronic_Energy_ev -16925.34304

PM7_Dipole_Debye 2.04178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -0.479

PM7_COSMO_Area_square_ang 243.19

PM7_COSMO_Volue_cubic_ang 261.25

PM7_Electron_Affinity_ev 0.479

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -4.4905

PM7_Electronigativity_ev 4.4905

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 2.5133479060201918

OPENEYE_Name ethyl 6-hydroxy-1-methyl-indole-7-carboxylate

SMILES c1cc(c(c2c1ccn2C)C(=O)OCC)O

Canonical_SMILES CCOC(=O)c1c(O)ccc2c1n(C)cc2

InChI 1/C12H13NO3/c1-3-16-12(15)10-9(14)5-4-8-6-7-13(2)11(8)10/h4-7,14H,3H2,1-2H3

InChI_3D 1S/C12H13NO3/c1-3-16-12(15)10-9(14)5-4-8-6-7-13(2)11(8)10/h4-7,14H,3H2,1-2H3

AuxInfo 1/0/N:10,11,12,1,2,3,4,5,8,6,7,9,13,15,14,16/rA:29nCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;d3;s1s3;;d5s6;s2d6;s6;;;s10;s4s7s11;d9;s8;s9s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s15;/rC:.868,-.4978,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;0,1.0058,0;.868,3.2638,0;1.734,5.7638,0;3.0028,2.268,0;1.734,4.7638,0;2.6938,1.3169,0;.002,3.7638,0;-.8675,1.5032,0;1.734,3.7638,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;2.234,5.7638,0;1.234,5.7638,0;1.734,6.2638,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;1.234,4.7638,0;2.234,4.7638,0;-1.2998,1.252,0;

Duplicates CHEMBL5190903

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190903.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190903.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190903.sdf

Formula	C₁₂H₁₃NO₃
MW	219.24
InChIKey	CDWQVZDCDBWSSU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.0606
PSA	51.46
MR	61.3095
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.77633
PM7_Total_Energy_ev	-2721.12996
PM7_Electronic_Energy_ev	-16925.34304
PM7_Dipole_Debye	2.04178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-0.479
PM7_COSMO_Area_square_ang	243.19
PM7_COSMO_Volue_cubic_ang	261.25
PM7_Electron_Affinity_ev	0.479
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-4.4905
PM7_Electronigativity_ev	4.4905
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	2.5133479060201918
OPENEYE_Name	ethyl 6-hydroxy-1-methyl-indole-7-carboxylate
SMILES	c1cc(c(c2c1ccn2C)C(=O)OCC)O
Canonical_SMILES	CCOC(=O)c1c(O)ccc2c1n(C)cc2
InChI	1/C12H13NO3/c1-3-16-12(15)10-9(14)5-4-8-6-7-13(2)11(8)10/h4-7,14H,3H2,1-2H3
InChI_3D	1S/C12H13NO3/c1-3-16-12(15)10-9(14)5-4-8-6-7-13(2)11(8)10/h4-7,14H,3H2,1-2H3
AuxInfo	1/0/N:10,11,12,1,2,3,4,5,8,6,7,9,13,15,14,16/rA:29nCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;d3;s1s3;;d5s6;s2d6;s6;;;s10;s4s7s11;d9;s8;s9s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s15;/rC:.868,-.4978,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;0,1.0058,0;.868,3.2638,0;1.734,5.7638,0;3.0028,2.268,0;1.734,4.7638,0;2.6938,1.3169,0;.002,3.7638,0;-.8675,1.5032,0;1.734,3.7638,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;2.234,5.7638,0;1.234,5.7638,0;1.734,6.2638,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;1.234,4.7638,0;2.234,4.7638,0;-1.2998,1.252,0;
Duplicates	CHEMBL5190903
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190903.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190903.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190903.sdf