CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111624 (12678)

Formula C₁₇H₁₂N₂O₃

MW 292.29

InChIKey QMBBFTGBRHKNPS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.6348

PSA 74.68

MR 87.1092

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.68034

PM7_Total_Energy_ev -3505.70022

PM7_Electronic_Energy_ev -24134.16361

PM7_Dipole_Debye 2.30489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -1.381

PM7_COSMO_Area_square_ang 300.41

PM7_COSMO_Volue_cubic_ang 324.4

PM7_Electron_Affinity_ev 1.381

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 7.142

PM7_Global_Hardness_ev 3.571

PM7_Global_Softness_ev 0.2800336040324839

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -0.89275

PM7_Electrophilicity_ev 3.433534584150098

OPENEYE_Name 2-(2-hydroxy-5-methoxy-1~{H}-indol-3-yl)indol-3-one

SMILES c1ccc2c(c1)C(=O)C(=N2)c3c4cc(ccc4[nH]c3O)OC

Canonical_SMILES COc1ccc2c(c1)c(c([nH]2)O)C1=Nc2c(C1=O)cccc2

InChI 1/C17H12N2O3/c1-22-9-6-7-13-11(8-9)14(17(21)19-13)15-16(20)10-4-2-3-5-12(10)18-15/h2-8,19,21H,1H3

InChI_3D 1S/C17H12N2O3/c1-22-9-6-7-13-11(8-9)14(17(21)19-13)15-16(20)10-4-2-3-5-12(10)18-15/h2-8,19,21H,1H3

AuxInfo 1/0/N:17,1,2,3,4,6,5,7,13,9,8,11,12,10,15,16,14,18,19,20,21,22/rA:34nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s8;d4s9;s5d8;s6d7;d10;s10;s9s15;;s11d15;s12s14;d16;s14;s13s17;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s19;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5868,1.6747,0;6.3718,2.6572,0;4.6736,2.2961,0;4.8778,1.3171,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.8779,-.3124,0;3.2858,.5023,0;2.6938,-.3125,0;5.9478,4.616,0;2.6938,1.3169,0;5.8355,-.001,0;3.0028,-1.2636,0;4.569,-1.2635,0;5.2057,3.9457,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0623,1.5202,0;6.7423,2.9929,0;4.1981,2.4508,0;6.283,4.2449,0;5.6127,4.987,0;6.3189,4.9511,0;6.24,-.2948,0;4.9036,-1.635,0;

Duplicates CHEMBL111624;CHEMBL1830054_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111624.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111624.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111624.sdf

Formula	C₁₇H₁₂N₂O₃
MW	292.29
InChIKey	QMBBFTGBRHKNPS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.6348
PSA	74.68
MR	87.1092
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.68034
PM7_Total_Energy_ev	-3505.70022
PM7_Electronic_Energy_ev	-24134.16361
PM7_Dipole_Debye	2.30489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-1.381
PM7_COSMO_Area_square_ang	300.41
PM7_COSMO_Volue_cubic_ang	324.4
PM7_Electron_Affinity_ev	1.381
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	7.142
PM7_Global_Hardness_ev	3.571
PM7_Global_Softness_ev	0.2800336040324839
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-0.89275
PM7_Electrophilicity_ev	3.433534584150098
OPENEYE_Name	2-(2-hydroxy-5-methoxy-1~{H}-indol-3-yl)indol-3-one
SMILES	c1ccc2c(c1)C(=O)C(=N2)c3c4cc(ccc4[nH]c3O)OC
Canonical_SMILES	COc1ccc2c(c1)c(c([nH]2)O)C1=Nc2c(C1=O)cccc2
InChI	1/C17H12N2O3/c1-22-9-6-7-13-11(8-9)14(17(21)19-13)15-16(20)10-4-2-3-5-12(10)18-15/h2-8,19,21H,1H3
InChI_3D	1S/C17H12N2O3/c1-22-9-6-7-13-11(8-9)14(17(21)19-13)15-16(20)10-4-2-3-5-12(10)18-15/h2-8,19,21H,1H3
AuxInfo	1/0/N:17,1,2,3,4,6,5,7,13,9,8,11,12,10,15,16,14,18,19,20,21,22/rA:34nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s8;d4s9;s5d8;s6d7;d10;s10;s9s15;;s11d15;s12s14;d16;s14;s13s17;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s19;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5868,1.6747,0;6.3718,2.6572,0;4.6736,2.2961,0;4.8778,1.3171,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.8779,-.3124,0;3.2858,.5023,0;2.6938,-.3125,0;5.9478,4.616,0;2.6938,1.3169,0;5.8355,-.001,0;3.0028,-1.2636,0;4.569,-1.2635,0;5.2057,3.9457,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0623,1.5202,0;6.7423,2.9929,0;4.1981,2.4508,0;6.283,4.2449,0;5.6127,4.987,0;6.3189,4.9511,0;6.24,-.2948,0;4.9036,-1.635,0;
Duplicates	CHEMBL111624;CHEMBL1830054_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111624.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111624.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111624.sdf