CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192373_t0 (106004)

Formula C₁₃H₉N₂O₄

MW 257.23

InChIKey JIDVGUQUQSOHOL-NUITWXEGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 2.347

PSA 79.78

MR 69.8484

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.26621

PM7_Total_Energy_ev -3268.64803

PM7_Electronic_Energy_ev -20799.21421

PM7_Dipole_Debye 8.28437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.829

PM7_LUMO_Energy_ev 1.83

PM7_COSMO_Area_square_ang 251.47

PM7_COSMO_Volue_cubic_ang 274.61

PM7_Electron_Affinity_ev -1.83

PM7_Ionization_Energy_ev 3.829

PM7_Energy_Gap_ev 5.659

PM7_Global_Hardness_ev 2.8295

PM7_Global_Softness_ev 0.35341933203746245

PM7_Chemical_Potential_ev -0.9995

PM7_Electronigativity_ev 0.9995

PM7_Back_Donation_Energy_ev -0.707375

PM7_Electrophilicity_ev 0.176533000530129

OPENEYE_Name 6-methoxy-5,10-dioxido-phenazine-5,10-diium-1-olate

SMILES c1cc2c(c(c1)[O-])[n+](c3cccc(c3[n+]2[O-])OC)[O-]

Canonical_SMILES COc1cccc2c1n(O)c1cccc(c1n2O)O

InChI 1/C13H10N2O4/c1-19-11-7-3-5-9-13(11)15(18)8-4-2-6-10(16)12(8)14(9)17/h2-7,16H,1H3/p-1/fC13H9N2O4/h16h/q-1

InChI_3D 1S/C13H12N2O4/c1-19-11-7-3-5-9-13(11)15(18)8-4-2-6-10(16)12(8)14(9)17/h2-7,16-18H,1H3

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,8,11,12,9,10,14,15,16,17,18,19/F:m/CRV:14.5,15.5/rA:28nCCCCCCCCCCCCCN+N+O-O-O-OHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;s8;d5s9;d6s10;;d8s9;s7d10;s11;s14;s15;s12s13;s1;s2;s3;s4;s5;s6;s13;s13;s13;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8679,-.4978,0;4.3415,1.5149,0;3.4716,3.7634,0;2.6038,-.4989,0;2.6012,1.5123,0;.8676,-1.4978,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3385,3.2649,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4327,-.2506,0;5.6486,1.2581,0;3.7208,4.1968,0;3.2223,3.33,0;3.0381,4.0126,0;

Duplicates ChEBI192373_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192373_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192373_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192373_t0.sdf

Formula	C₁₃H₉N₂O₄
MW	257.23
InChIKey	JIDVGUQUQSOHOL-NUITWXEGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	2.347
PSA	79.78
MR	69.8484
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.26621
PM7_Total_Energy_ev	-3268.64803
PM7_Electronic_Energy_ev	-20799.21421
PM7_Dipole_Debye	8.28437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.829
PM7_LUMO_Energy_ev	1.83
PM7_COSMO_Area_square_ang	251.47
PM7_COSMO_Volue_cubic_ang	274.61
PM7_Electron_Affinity_ev	-1.83
PM7_Ionization_Energy_ev	3.829
PM7_Energy_Gap_ev	5.659
PM7_Global_Hardness_ev	2.8295
PM7_Global_Softness_ev	0.35341933203746245
PM7_Chemical_Potential_ev	-0.9995
PM7_Electronigativity_ev	0.9995
PM7_Back_Donation_Energy_ev	-0.707375
PM7_Electrophilicity_ev	0.176533000530129
OPENEYE_Name	6-methoxy-5,10-dioxido-phenazine-5,10-diium-1-olate
SMILES	c1cc2c(c(c1)[O-])[n+](c3cccc(c3[n+]2[O-])OC)[O-]
Canonical_SMILES	COc1cccc2c1n(O)c1cccc(c1n2O)O
InChI	1/C13H10N2O4/c1-19-11-7-3-5-9-13(11)15(18)8-4-2-6-10(16)12(8)14(9)17/h2-7,16H,1H3/p-1/fC13H9N2O4/h16h/q-1
InChI_3D	1S/C13H12N2O4/c1-19-11-7-3-5-9-13(11)15(18)8-4-2-6-10(16)12(8)14(9)17/h2-7,16-18H,1H3
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,8,11,12,9,10,14,15,16,17,18,19/F:m/CRV:14.5,15.5/rA:28nCCCCCCCCCCCCCN+N+O-O-O-OHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;s8;d5s9;d6s10;;d8s9;s7d10;s11;s14;s15;s12s13;s1;s2;s3;s4;s5;s6;s13;s13;s13;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8679,-.4978,0;4.3415,1.5149,0;3.4716,3.7634,0;2.6038,-.4989,0;2.6012,1.5123,0;.8676,-1.4978,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3385,3.2649,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4327,-.2506,0;5.6486,1.2581,0;3.7208,4.1968,0;3.2223,3.33,0;3.0381,4.0126,0;
Duplicates	ChEBI192373_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192373_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192373_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192373_t0.sdf