CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111433 (12454)

Formula C₁₇H₁₂N₂O₂

MW 276.29

InChIKey AOHZJKSTSDMBIZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 2.9346

PSA 65.45

MR 85.5832

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.09246

PM7_Total_Energy_ev -3210.93187

PM7_Electronic_Energy_ev -21973.08308

PM7_Dipole_Debye 3.02666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 289.86

PM7_COSMO_Volue_cubic_ang 313.54

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 7.13

PM7_Global_Hardness_ev 3.565

PM7_Global_Softness_ev 0.2805049088359046

PM7_Chemical_Potential_ev -4.918

PM7_Electronigativity_ev 4.918

PM7_Back_Donation_Energy_ev -0.89125

PM7_Electrophilicity_ev 3.3922474053295932

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

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

Canonical_SMILES Cc1ccc2c(c1)c(c([nH]2)O)C1=Nc2c(C1=O)cccc2

InChI 1/C17H12N2O2/c1-9-6-7-13-11(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/C17H12N2O2/c1-9-6-7-13-11(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:17,1,2,3,5,4,6,7,11,9,8,12,13,10,15,16,14,18,19,20,21/rA:33nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s8;s4d7;d5s9;s6d8;d10;s10;s9s15;s11;s12d15;s13s14;d16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s19;s21;/rC:;0,1.0058,0;.868,-.4978,0;6.372,-1.6522,0;.868,1.5138,0;6.5869,-.6697,0;4.6738,-1.2913,0;4.8778,-.3124,0;1.736,-.0012,0;4.2858,.5024,0;5.4155,-1.963,0;1.736,1.0058,0;5.8356,-.0012,0;4.8778,1.3172,0;3.2858,.5023,0;2.6938,-.3125,0;5.2061,-2.9409,0;2.6938,1.3169,0;5.8354,1.0059,0;3.0028,-1.2636,0;4.5688,2.2682,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.7426,-1.9879,0;.868,2.0138,0;7.0625,-.5152,0;4.1983,-1.4461,0;4.7172,-2.8362,0;5.6951,-3.0455,0;5.1015,-3.4298,0;6.24,1.2998,0;4.9034,2.6398,0;

Duplicates CHEMBL111433;CHEMBL1084938_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111433.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111433.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111433.sdf

Formula	C₁₇H₁₂N₂O₂
MW	276.29
InChIKey	AOHZJKSTSDMBIZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	2.9346
PSA	65.45
MR	85.5832
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.09246
PM7_Total_Energy_ev	-3210.93187
PM7_Electronic_Energy_ev	-21973.08308
PM7_Dipole_Debye	3.02666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	289.86
PM7_COSMO_Volue_cubic_ang	313.54
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	7.13
PM7_Global_Hardness_ev	3.565
PM7_Global_Softness_ev	0.2805049088359046
PM7_Chemical_Potential_ev	-4.918
PM7_Electronigativity_ev	4.918
PM7_Back_Donation_Energy_ev	-0.89125
PM7_Electrophilicity_ev	3.3922474053295932
OPENEYE_Name	2-(2-hydroxy-5-methyl-1~{H}-indol-3-yl)indol-3-one
SMILES	c1ccc2c(c1)C(=O)C(=N2)c3c4cc(ccc4[nH]c3O)C
Canonical_SMILES	Cc1ccc2c(c1)c(c([nH]2)O)C1=Nc2c(C1=O)cccc2
InChI	1/C17H12N2O2/c1-9-6-7-13-11(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/C17H12N2O2/c1-9-6-7-13-11(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:17,1,2,3,5,4,6,7,11,9,8,12,13,10,15,16,14,18,19,20,21/rA:33nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s8;s4d7;d5s9;s6d8;d10;s10;s9s15;s11;s12d15;s13s14;d16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s19;s21;/rC:;0,1.0058,0;.868,-.4978,0;6.372,-1.6522,0;.868,1.5138,0;6.5869,-.6697,0;4.6738,-1.2913,0;4.8778,-.3124,0;1.736,-.0012,0;4.2858,.5024,0;5.4155,-1.963,0;1.736,1.0058,0;5.8356,-.0012,0;4.8778,1.3172,0;3.2858,.5023,0;2.6938,-.3125,0;5.2061,-2.9409,0;2.6938,1.3169,0;5.8354,1.0059,0;3.0028,-1.2636,0;4.5688,2.2682,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.7426,-1.9879,0;.868,2.0138,0;7.0625,-.5152,0;4.1983,-1.4461,0;4.7172,-2.8362,0;5.6951,-3.0455,0;5.1015,-3.4298,0;6.24,1.2998,0;4.9034,2.6398,0;
Duplicates	CHEMBL111433;CHEMBL1084938_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111433.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111433.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111433.sdf