CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109622_t1 (10349)

Formula C₁₇H₁₂N₂O₃

MW 292.29

InChIKey ZGHPPVYGIDDGKQ-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 2.15

logP 2.6348

PSA 74.68

MR 87.1092

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.00547

PM7_Total_Energy_ev -3505.83315

PM7_Electronic_Energy_ev -23721.01954

PM7_Dipole_Debye 2.25771

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.183

PM7_LUMO_Energy_ev -1.976

PM7_COSMO_Area_square_ang 300.62

PM7_COSMO_Volue_cubic_ang 324.7

PM7_Electron_Affinity_ev 1.976

PM7_Ionization_Energy_ev 8.183

PM7_Energy_Gap_ev 6.207

PM7_Global_Hardness_ev 3.1035

PM7_Global_Softness_ev 0.3222168519413565

PM7_Chemical_Potential_ev -5.0795

PM7_Electronigativity_ev 5.0795

PM7_Back_Donation_Energy_ev -0.775875

PM7_Electrophilicity_ev 4.156810093442887

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

SMILES c1ccc2c(c1)C(=O)C(=N2)c3c(c4cc(ccc4[nH]3)OC)O

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

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

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

AuxInfo 1/0/N:17,1,2,3,5,6,4,7,12,8,9,11,10,14,16,13,15,19,18,21,20,22/rA:34nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8;s13;s9;s14d15;;s10s16;s11d14;s15;d13;s12s17;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s20;/rC:;0,1.0058,0;.868,-.4978,0;6.7035,1.5141,0;.868,1.5138,0;7.5715,1.0062,0;6.7037,-.4975,0;1.736,-.0012,0;5.8357,-.001,0;5.8355,1.006,0;1.736,1.0058,0;7.5717,.0004,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;4.2858,.5024,0;9.3037,-.0019,0;4.8777,1.317,0;2.6938,1.3169,0;4.569,-1.2635,0;3.0028,-1.2636,0;8.437,-.5007,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.7034,2.0141,0;.868,2.0138,0;8.0053,1.255,0;6.704,-.9975,0;9.0543,.4315,0;9.5531,-.4352,0;9.7371,.2476,0;4.7231,1.7925,0;4.08,-1.3675,0;

Duplicates CHEMBL109622_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109622_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109622_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109622_t1.sdf

Formula	C₁₇H₁₂N₂O₃
MW	292.29
InChIKey	ZGHPPVYGIDDGKQ-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	2.15
logP	2.6348
PSA	74.68
MR	87.1092
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.00547
PM7_Total_Energy_ev	-3505.83315
PM7_Electronic_Energy_ev	-23721.01954
PM7_Dipole_Debye	2.25771
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.183
PM7_LUMO_Energy_ev	-1.976
PM7_COSMO_Area_square_ang	300.62
PM7_COSMO_Volue_cubic_ang	324.7
PM7_Electron_Affinity_ev	1.976
PM7_Ionization_Energy_ev	8.183
PM7_Energy_Gap_ev	6.207
PM7_Global_Hardness_ev	3.1035
PM7_Global_Softness_ev	0.3222168519413565
PM7_Chemical_Potential_ev	-5.0795
PM7_Electronigativity_ev	5.0795
PM7_Back_Donation_Energy_ev	-0.775875
PM7_Electrophilicity_ev	4.156810093442887
OPENEYE_Name	2-(3-hydroxy-5-methoxy-1~{H}-indol-2-yl)indol-3-one
SMILES	c1ccc2c(c1)C(=O)C(=N2)c3c(c4cc(ccc4[nH]3)OC)O
Canonical_SMILES	COc1ccc2c(c1)c(O)c([nH]2)C1=Nc2c(C1=O)cccc2
InChI	1/C17H12N2O3/c1-22-9-6-7-13-11(8-9)17(21)15(19-13)14-16(20)10-4-2-3-5-12(10)18-14/h2-8,19,21H,1H3
InChI_3D	1S/C17H12N2O3/c1-22-9-6-7-13-11(8-9)17(21)15(19-13)14-16(20)10-4-2-3-5-12(10)18-14/h2-8,19,21H,1H3
AuxInfo	1/0/N:17,1,2,3,5,6,4,7,12,8,9,11,10,14,16,13,15,19,18,21,20,22/rA:34nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8;s13;s9;s14d15;;s10s16;s11d14;s15;d13;s12s17;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s20;/rC:;0,1.0058,0;.868,-.4978,0;6.7035,1.5141,0;.868,1.5138,0;7.5715,1.0062,0;6.7037,-.4975,0;1.736,-.0012,0;5.8357,-.001,0;5.8355,1.006,0;1.736,1.0058,0;7.5717,.0004,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;4.2858,.5024,0;9.3037,-.0019,0;4.8777,1.317,0;2.6938,1.3169,0;4.569,-1.2635,0;3.0028,-1.2636,0;8.437,-.5007,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.7034,2.0141,0;.868,2.0138,0;8.0053,1.255,0;6.704,-.9975,0;9.0543,.4315,0;9.5531,-.4352,0;9.7371,.2476,0;4.7231,1.7925,0;4.08,-1.3675,0;
Duplicates	CHEMBL109622_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109622_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109622_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109622_t1.sdf