CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109487 (10188)

Formula C₁₉H₁₇NO₅

MW 339.35

InChIKey WQYHSFUFKIJKTR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.7781

PSA 74.6

MR 90.9095

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.94422

PM7_Total_Energy_ev -4224.27606

PM7_Electronic_Energy_ev -32263.43458

PM7_Dipole_Debye 4.9965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.724

PM7_LUMO_Energy_ev -1.516

PM7_COSMO_Area_square_ang 338.35

PM7_COSMO_Volue_cubic_ang 394.95

PM7_Electron_Affinity_ev 1.516

PM7_Ionization_Energy_ev 9.724

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -5.62

PM7_Electronigativity_ev 5.62

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 3.8480019493177386

OPENEYE_Name ethyl 5-methoxy-1-methyl-4,7-dioxo-2-phenyl-indole-3-carboxylate

SMILES c1ccc(cc1)c2c(c3c(n2C)C(=O)C=C(C3=O)OC)C(=O)OCC

Canonical_SMILES CCOC(=O)c1c2C(=O)C(=CC(=O)c2n(c1c1ccccc1)C)OC

InChI 1/C19H17NO5/c1-4-25-19(23)15-14-17(12(21)10-13(24-3)18(14)22)20(2)16(15)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3

InChI_3D 1S/C19H17NO5/c1-4-25-19(23)15-14-17(12(21)10-13(24-3)18(14)22)20(2)16(15)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3

AuxInfo 1/0/N:16,17,18,19,1,2,3,4,5,11,6,13,14,7,8,9,10,12,15,20,22,21,23,24,25/E:(6,7)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6d8;d7;;s7;s10s11;d11s12;s8;;;;s16;s9s10s17;d12;d13;d15;s14s18;s15s19;s1;s2;s3;s4;s5;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:7.0462,.5025,0;6.5488,-.365,0;6.5487,1.37,0;5.5436,-.3651,0;5.5435,1.3699,0;5.0358,.5024,0;1.736,-.0012,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;3.0028,-1.2636,0;4.5988,-3.3737,0;3.0028,2.268,0;-.8639,-1.5013,0;4.2899,-2.4226,0;2.6938,1.3169,0;.8675,-1.4978,0;.868,2.5138,0;2.3336,-2.0067,0;-.8653,-.5013,0;3.9809,-1.4715,0;7.5462,.5025,0;6.7994,-.7976,0;6.7993,1.8027,0;5.2949,-.7988,0;5.2947,1.8037,0;-.4337,1.2545,0;4.1233,-3.5282,0;5.0744,-3.2192,0;4.7533,-3.8492,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.7654,-2.2681,0;3.8143,-2.5771,0;

Duplicates CHEMBL109487

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109487.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109487.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109487.sdf

Formula	C₁₉H₁₇NO₅
MW	339.35
InChIKey	WQYHSFUFKIJKTR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.7781
PSA	74.6
MR	90.9095
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.94422
PM7_Total_Energy_ev	-4224.27606
PM7_Electronic_Energy_ev	-32263.43458
PM7_Dipole_Debye	4.9965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.724
PM7_LUMO_Energy_ev	-1.516
PM7_COSMO_Area_square_ang	338.35
PM7_COSMO_Volue_cubic_ang	394.95
PM7_Electron_Affinity_ev	1.516
PM7_Ionization_Energy_ev	9.724
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-5.62
PM7_Electronigativity_ev	5.62
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	3.8480019493177386
OPENEYE_Name	ethyl 5-methoxy-1-methyl-4,7-dioxo-2-phenyl-indole-3-carboxylate
SMILES	c1ccc(cc1)c2c(c3c(n2C)C(=O)C=C(C3=O)OC)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c2C(=O)C(=CC(=O)c2n(c1c1ccccc1)C)OC
InChI	1/C19H17NO5/c1-4-25-19(23)15-14-17(12(21)10-13(24-3)18(14)22)20(2)16(15)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3
InChI_3D	1S/C19H17NO5/c1-4-25-19(23)15-14-17(12(21)10-13(24-3)18(14)22)20(2)16(15)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3
AuxInfo	1/0/N:16,17,18,19,1,2,3,4,5,11,6,13,14,7,8,9,10,12,15,20,22,21,23,24,25/E:(6,7)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6d8;d7;;s7;s10s11;d11s12;s8;;;;s16;s9s10s17;d12;d13;d15;s14s18;s15s19;s1;s2;s3;s4;s5;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:7.0462,.5025,0;6.5488,-.365,0;6.5487,1.37,0;5.5436,-.3651,0;5.5435,1.3699,0;5.0358,.5024,0;1.736,-.0012,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;3.0028,-1.2636,0;4.5988,-3.3737,0;3.0028,2.268,0;-.8639,-1.5013,0;4.2899,-2.4226,0;2.6938,1.3169,0;.8675,-1.4978,0;.868,2.5138,0;2.3336,-2.0067,0;-.8653,-.5013,0;3.9809,-1.4715,0;7.5462,.5025,0;6.7994,-.7976,0;6.7993,1.8027,0;5.2949,-.7988,0;5.2947,1.8037,0;-.4337,1.2545,0;4.1233,-3.5282,0;5.0744,-3.2192,0;4.7533,-3.8492,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.7654,-2.2681,0;3.8143,-2.5771,0;
Duplicates	CHEMBL109487
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109487.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109487.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109487.sdf