CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111647_t0 (12705)

Formula C₁₆H₁₁N₃O₂

MW 277.28

InChIKey HXRGYKPTKACJDO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.6216

PSA 69.33

MR 84.1432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.10385

PM7_Total_Energy_ev -3257.67621

PM7_Electronic_Energy_ev -22239.39429

PM7_Dipole_Debye 10.10122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev -2.224

PM7_COSMO_Area_square_ang 278.38

PM7_COSMO_Volue_cubic_ang 305.89

PM7_Electron_Affinity_ev 2.224

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 6.12

PM7_Global_Hardness_ev 3.06

PM7_Global_Softness_ev 0.32679738562091504

PM7_Chemical_Potential_ev -5.284

PM7_Electronigativity_ev 5.284

PM7_Back_Donation_Energy_ev -0.765

PM7_Electrophilicity_ev 4.562198692810457

OPENEYE_Name 5-methyl-7-nitro-indolo[3,2-b]quinolin-5-ium-10-ide

SMILES c1ccc2c(c1)cc3c([n+]2C)c4cc(ccc4[n-]3)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc2c(c1)c1c([nH]2)cc2c([n+]1C)cccc2

InChI 1/C16H11N3O2/c1-18-15-5-3-2-4-10(15)8-14-16(18)12-9-11(19(20)21)6-7-13(12)17-14/h2-9H,1H3

InChI_3D 1S/C16H12N3O2/c1-18-15-5-3-2-4-10(15)8-14-16(18)12-9-11(19(20)21)6-7-13(12)17-14/h2-9H,1H3,(H,20,21)/p+1

AuxInfo 1/1/N:16,1,2,3,5,6,4,7,8,9,15,10,11,12,13,14,17,18,19,20,21/E:(20,21)/CRV:19.5/rA:32nCCCCCCCCCCCCCCCCN-N+N+O-OHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s8;s4d10;d7;d5s9;s10s12;s6d8;;s11s12;s13d14s16;s15;s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;/rC:;.0042,-1.0111,0;.8719,.5038,0;6.0808,.5048,0;.8754,-1.5086,0;6.9498,.007,0;2.6115,.5047,0;6.0818,-1.5041,0;1.7424,.0018,0;5.2135,-1.0018,0;5.2154,.0036,0;3.4792,.0014,0;1.7418,-1.0055,0;3.4762,-1.004,0;6.9528,-1.0022,0;2.6114,-2.5042,0;4.3407,.5126,0;2.6102,-1.5042,0;7.8194,-1.5013,0;8.6848,-1.0004,0;7.8204,-2.5013,0;-.4336,.249,0;-.4277,-1.263,0;.8717,1.0038,0;6.0796,1.0048,0;.8772,-2.0086,0;7.382,.2584,0;2.6118,1.0047,0;6.0814,-2.0041,0;3.1114,-2.5036,0;2.1114,-2.5048,0;2.6121,-3.0042,0;

Duplicates CHEMBL111647_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111647_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111647_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111647_t0.sdf

Formula	C₁₆H₁₁N₃O₂
MW	277.28
InChIKey	HXRGYKPTKACJDO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.6216
PSA	69.33
MR	84.1432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.10385
PM7_Total_Energy_ev	-3257.67621
PM7_Electronic_Energy_ev	-22239.39429
PM7_Dipole_Debye	10.10122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	-2.224
PM7_COSMO_Area_square_ang	278.38
PM7_COSMO_Volue_cubic_ang	305.89
PM7_Electron_Affinity_ev	2.224
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	6.12
PM7_Global_Hardness_ev	3.06
PM7_Global_Softness_ev	0.32679738562091504
PM7_Chemical_Potential_ev	-5.284
PM7_Electronigativity_ev	5.284
PM7_Back_Donation_Energy_ev	-0.765
PM7_Electrophilicity_ev	4.562198692810457
OPENEYE_Name	5-methyl-7-nitro-indolo[3,2-b]quinolin-5-ium-10-ide
SMILES	c1ccc2c(c1)cc3c([n+]2C)c4cc(ccc4[n-]3)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc2c(c1)c1c([nH]2)cc2c([n+]1C)cccc2
InChI	1/C16H11N3O2/c1-18-15-5-3-2-4-10(15)8-14-16(18)12-9-11(19(20)21)6-7-13(12)17-14/h2-9H,1H3
InChI_3D	1S/C16H12N3O2/c1-18-15-5-3-2-4-10(15)8-14-16(18)12-9-11(19(20)21)6-7-13(12)17-14/h2-9H,1H3,(H,20,21)/p+1
AuxInfo	1/1/N:16,1,2,3,5,6,4,7,8,9,15,10,11,12,13,14,17,18,19,20,21/E:(20,21)/CRV:19.5/rA:32nCCCCCCCCCCCCCCCCN-N+N+O-OHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s8;s4d10;d7;d5s9;s10s12;s6d8;;s11s12;s13d14s16;s15;s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;/rC:;.0042,-1.0111,0;.8719,.5038,0;6.0808,.5048,0;.8754,-1.5086,0;6.9498,.007,0;2.6115,.5047,0;6.0818,-1.5041,0;1.7424,.0018,0;5.2135,-1.0018,0;5.2154,.0036,0;3.4792,.0014,0;1.7418,-1.0055,0;3.4762,-1.004,0;6.9528,-1.0022,0;2.6114,-2.5042,0;4.3407,.5126,0;2.6102,-1.5042,0;7.8194,-1.5013,0;8.6848,-1.0004,0;7.8204,-2.5013,0;-.4336,.249,0;-.4277,-1.263,0;.8717,1.0038,0;6.0796,1.0048,0;.8772,-2.0086,0;7.382,.2584,0;2.6118,1.0047,0;6.0814,-2.0041,0;3.1114,-2.5036,0;2.1114,-2.5048,0;2.6121,-3.0042,0;
Duplicates	CHEMBL111647_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111647_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111647_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111647_t0.sdf