CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111647_t1 (12706)

Formula C₁₆H₁₂N₃O₂

MW 278.29

InChIKey HXRGYKPTKACJDO-GLLBIPMKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 3.7302

PSA 65.49

MR 85.7237

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 238.25315

PM7_Total_Energy_ev -3265.65935

PM7_Electronic_Energy_ev -22430.57894

PM7_Dipole_Debye 11.31582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.59

PM7_LUMO_Energy_ev -5.934

PM7_COSMO_Area_square_ang 284.44

PM7_COSMO_Volue_cubic_ang 312.5

PM7_Electron_Affinity_ev 5.934

PM7_Ionization_Energy_ev 12.59

PM7_Energy_Gap_ev 6.656

PM7_Global_Hardness_ev 3.328

PM7_Global_Softness_ev 0.3004807692307692

PM7_Chemical_Potential_ev -9.262

PM7_Electronigativity_ev 9.262

PM7_Back_Donation_Energy_ev -0.832

PM7_Electrophilicity_ev 12.888317908653846

OPENEYE_Name 5-methyl-7-nitro-10~{H}-indolo[3,2-b]quinolin-5-ium

SMILES c1ccc2c(c1)cc3c([n+]2C)c4cc(ccc4[nH]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/p+1/fC16H12N3O2/h17H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/5/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)/F:m/E:m/CRV:19.5/rA:33nCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s8;s4d10;d7;d5s9;s10s12;s6d8;;s11s12;s13d14s16;s15;d19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;/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;4.3386,1.0126,0;

Duplicates CHEMBL111647_t1;CHEMBL468605_t0;CHEMBL468605_t1;CHEMBL541936_m2_t0;CHEMBL541936_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111647_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111647_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111647_t1.sdf

Formula	C₁₆H₁₂N₃O₂
MW	278.29
InChIKey	HXRGYKPTKACJDO-GLLBIPMKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	3.7302
PSA	65.49
MR	85.7237
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	238.25315
PM7_Total_Energy_ev	-3265.65935
PM7_Electronic_Energy_ev	-22430.57894
PM7_Dipole_Debye	11.31582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.59
PM7_LUMO_Energy_ev	-5.934
PM7_COSMO_Area_square_ang	284.44
PM7_COSMO_Volue_cubic_ang	312.5
PM7_Electron_Affinity_ev	5.934
PM7_Ionization_Energy_ev	12.59
PM7_Energy_Gap_ev	6.656
PM7_Global_Hardness_ev	3.328
PM7_Global_Softness_ev	0.3004807692307692
PM7_Chemical_Potential_ev	-9.262
PM7_Electronigativity_ev	9.262
PM7_Back_Donation_Energy_ev	-0.832
PM7_Electrophilicity_ev	12.888317908653846
OPENEYE_Name	5-methyl-7-nitro-10~{H}-indolo[3,2-b]quinolin-5-ium
SMILES	c1ccc2c(c1)cc3c([n+]2C)c4cc(ccc4[nH]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/p+1/fC16H12N3O2/h17H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/5/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)/F:m/E:m/CRV:19.5/rA:33nCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s8;s4d10;d7;d5s9;s10s12;s6d8;;s11s12;s13d14s16;s15;d19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;/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;4.3386,1.0126,0;
Duplicates	CHEMBL111647_t1;CHEMBL468605_t0;CHEMBL468605_t1;CHEMBL541936_m2_t0;CHEMBL541936_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111647_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111647_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111647_t1.sdf