CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192496 (106073)

Formula C₁₃H₇N₂O₃

MW 239.21

InChIKey QXWUQPXBVUWEOH-XESFEBRRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 2.1868

PSA 83.31

MR 66.0263

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.31144

PM7_Total_Energy_ev -2949.56334

PM7_Electronic_Energy_ev -17629.24196

PM7_Dipole_Debye 15.33923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.014

PM7_LUMO_Energy_ev 0.965

PM7_COSMO_Area_square_ang 243.84

PM7_COSMO_Volue_cubic_ang 256.78

PM7_Electron_Affinity_ev -0.965

PM7_Ionization_Energy_ev 5.014

PM7_Energy_Gap_ev 5.979

PM7_Global_Hardness_ev 2.9895

PM7_Global_Softness_ev 0.3345040976751965

PM7_Chemical_Potential_ev -2.0245

PM7_Electronigativity_ev 2.0245

PM7_Back_Donation_Energy_ev -0.747375

PM7_Electrophilicity_ev 0.6854992891787924

OPENEYE_Name 6-hydroxyphenazine-1-carboxylate

SMILES c1cc(c2c(c1)nc3c(n2)cccc3O)C(=O)[O-]

Canonical_SMILES OC(=O)c1cccc2c1nc1cccc(c1n2)O

InChI 1/C13H8N2O3/c16-10-6-2-5-9-12(10)15-8-4-1-3-7(13(17)18)11(8)14-9/h1-6,16H,(H,17,18)/p-1/fC13H7N2O3/q-1

InChI_3D 1S/C13H8N2O3/c16-10-6-2-5-9-12(10)15-8-4-1-3-7(13(17)18)11(8)14-9/h1-6,16H,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,10,11,13,14,15,18,16,17/E:(17,18)/F:m/E:m/rA:25nCCCCCCCCCCCCCNNO-OOHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d7s8;s9;d6s11;s7;d9s10;s8d11;s13;d13;s12;s1;s2;s3;s4;s5;s6;s18;/rC:0,1.0056,0;5.2158,.0003,0;;.8679,1.5134,0;4.3422,-.5013,0;5.2154,1.0084,0;.8679,-.4978,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;4.3415,1.5149,0;.8676,-1.4978,0;2.6038,-.4989,0;2.6012,1.5123,0;1.7334,-1.9981,0;.0014,-1.9975,0;4.3398,2.5149,0;-.4337,1.2543,0;5.6486,-.2501,0;-.4327,-.2506,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,1.2581,0;3.9063,2.7641,0;

Duplicates ChEBI192496

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192496.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192496.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192496.sdf

Formula	C₁₃H₇N₂O₃
MW	239.21
InChIKey	QXWUQPXBVUWEOH-XESFEBRRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	2.1868
PSA	83.31
MR	66.0263
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.31144
PM7_Total_Energy_ev	-2949.56334
PM7_Electronic_Energy_ev	-17629.24196
PM7_Dipole_Debye	15.33923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.014
PM7_LUMO_Energy_ev	0.965
PM7_COSMO_Area_square_ang	243.84
PM7_COSMO_Volue_cubic_ang	256.78
PM7_Electron_Affinity_ev	-0.965
PM7_Ionization_Energy_ev	5.014
PM7_Energy_Gap_ev	5.979
PM7_Global_Hardness_ev	2.9895
PM7_Global_Softness_ev	0.3345040976751965
PM7_Chemical_Potential_ev	-2.0245
PM7_Electronigativity_ev	2.0245
PM7_Back_Donation_Energy_ev	-0.747375
PM7_Electrophilicity_ev	0.6854992891787924
OPENEYE_Name	6-hydroxyphenazine-1-carboxylate
SMILES	c1cc(c2c(c1)nc3c(n2)cccc3O)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cccc2c1nc1cccc(c1n2)O
InChI	1/C13H8N2O3/c16-10-6-2-5-9-12(10)15-8-4-1-3-7(13(17)18)11(8)14-9/h1-6,16H,(H,17,18)/p-1/fC13H7N2O3/q-1
InChI_3D	1S/C13H8N2O3/c16-10-6-2-5-9-12(10)15-8-4-1-3-7(13(17)18)11(8)14-9/h1-6,16H,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,10,11,13,14,15,18,16,17/E:(17,18)/F:m/E:m/rA:25nCCCCCCCCCCCCCNNO-OOHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d7s8;s9;d6s11;s7;d9s10;s8d11;s13;d13;s12;s1;s2;s3;s4;s5;s6;s18;/rC:0,1.0056,0;5.2158,.0003,0;;.8679,1.5134,0;4.3422,-.5013,0;5.2154,1.0084,0;.8679,-.4978,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;4.3415,1.5149,0;.8676,-1.4978,0;2.6038,-.4989,0;2.6012,1.5123,0;1.7334,-1.9981,0;.0014,-1.9975,0;4.3398,2.5149,0;-.4337,1.2543,0;5.6486,-.2501,0;-.4327,-.2506,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,1.2581,0;3.9063,2.7641,0;
Duplicates	ChEBI192496
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192496.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192496.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192496.sdf