CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188780 (2530778)

Formula C₁₇H₁₃NO₃

MW 279.29

InChIKey NEDCWXURABWFAQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.1164

PSA 48.3

MR 79.388

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.45851

PM7_Total_Energy_ev -3334.69071

PM7_Electronic_Energy_ev -22294.89778

PM7_Dipole_Debye 5.6719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 301.87

PM7_COSMO_Volue_cubic_ang 325.33

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 3.1744500503271262

OPENEYE_Name methyl 1-benzoylindole-6-carboxylate

SMILES c1ccc(cc1)C(=O)n2ccc3c2cc(cc3)C(=O)OC

Canonical_SMILES COC(=O)c1ccc2c(c1)n(cc2)C(=O)c1ccccc1

InChI 1/C17H13NO3/c1-21-17(20)14-8-7-12-9-10-18(15(12)11-14)16(19)13-5-3-2-4-6-13/h2-11H,1H3

InChI_3D 1S/C17H13NO3/c1-21-17(20)14-8-7-12-9-10-18(15(12)11-14)16(19)13-5-3-2-4-6-13/h2-11H,1H3

AuxInfo 1/0/N:17,1,2,3,5,6,4,7,8,10,9,11,12,13,14,15,16,18,19,20,21/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s4s8;d5s6;s7d9;s9d11;s12;s13;;s10s14s15;d15;d16;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;/rC:5.9474,2.8939,0;5.6412,1.9419,0;5.2804,3.639,0;.868,-.4978,0;4.6579,1.7329,0;4.2972,3.43,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;3.981,2.4759,0;0,1.0058,0;1.736,1.0058,0;3.0028,2.268,0;-.8675,1.5032,0;-1.7291,.0007,0;2.6938,1.3169,0;2.3337,3.0111,0;-.8705,2.5032,0;-1.732,1.0007,0;6.4365,2.9979,0;5.9763,1.5708,0;5.4356,4.1143,0;.8677,-.9978,0;4.5048,1.2569,0;3.9637,3.8025,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-2.2291,-.0008,0;-1.2291,.0022,0;-1.7276,-.4993,0;

Duplicates CHEMBL5188780

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188780.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188780.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188780.sdf

Formula	C₁₇H₁₃NO₃
MW	279.29
InChIKey	NEDCWXURABWFAQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.1164
PSA	48.3
MR	79.388
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.45851
PM7_Total_Energy_ev	-3334.69071
PM7_Electronic_Energy_ev	-22294.89778
PM7_Dipole_Debye	5.6719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	301.87
PM7_COSMO_Volue_cubic_ang	325.33
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	3.1744500503271262
OPENEYE_Name	methyl 1-benzoylindole-6-carboxylate
SMILES	c1ccc(cc1)C(=O)n2ccc3c2cc(cc3)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc2c(c1)n(cc2)C(=O)c1ccccc1
InChI	1/C17H13NO3/c1-21-17(20)14-8-7-12-9-10-18(15(12)11-14)16(19)13-5-3-2-4-6-13/h2-11H,1H3
InChI_3D	1S/C17H13NO3/c1-21-17(20)14-8-7-12-9-10-18(15(12)11-14)16(19)13-5-3-2-4-6-13/h2-11H,1H3
AuxInfo	1/0/N:17,1,2,3,5,6,4,7,8,10,9,11,12,13,14,15,16,18,19,20,21/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s4s8;d5s6;s7d9;s9d11;s12;s13;;s10s14s15;d15;d16;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;/rC:5.9474,2.8939,0;5.6412,1.9419,0;5.2804,3.639,0;.868,-.4978,0;4.6579,1.7329,0;4.2972,3.43,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;3.981,2.4759,0;0,1.0058,0;1.736,1.0058,0;3.0028,2.268,0;-.8675,1.5032,0;-1.7291,.0007,0;2.6938,1.3169,0;2.3337,3.0111,0;-.8705,2.5032,0;-1.732,1.0007,0;6.4365,2.9979,0;5.9763,1.5708,0;5.4356,4.1143,0;.8677,-.9978,0;4.5048,1.2569,0;3.9637,3.8025,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-2.2291,-.0008,0;-1.2291,.0022,0;-1.7276,-.4993,0;
Duplicates	CHEMBL5188780
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188780.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188780.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188780.sdf