CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192505 (106074)

Formula C₁₃H₈N₂O₃

MW 240.22

InChIKey QXWUQPXBVUWEOH-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 2.1868

PSA 83.31

MR 66.0263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.63866

PM7_Total_Energy_ev -2961.51131

PM7_Electronic_Energy_ev -17963.79684

PM7_Dipole_Debye 2.23504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -2.191

PM7_COSMO_Area_square_ang 243.5

PM7_COSMO_Volue_cubic_ang 257.9

PM7_Electron_Affinity_ev 2.191

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 6.74

PM7_Global_Hardness_ev 3.37

PM7_Global_Softness_ev 0.29673590504451036

PM7_Chemical_Potential_ev -5.561

PM7_Electronigativity_ev 5.561

PM7_Back_Donation_Energy_ev -0.8425

PM7_Electrophilicity_ev 4.588237537091988

OPENEYE_Name 6-hydroxyphenazine-1-carboxylic acid

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)/f/h17H

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:1,2,3,4,5,6,7,8,9,12,10,11,13,14,15,17,16,18/E:(17,18)/F:1,2,3,4,5,6,7,8,9,12,10,11,13,14,15,17,18,16/rA:26nCCCCCCCCCCCCCNNOOOHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d7s8;s9;d6s11;s7;d9s10;s8d11;d13;s12;s13;s1;s2;s3;s4;s5;s6;s17;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;.0014,-1.9975,0;4.3398,2.5149,0;1.7334,-1.9981,0;-.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;1.7333,-2.4981,0;

Duplicates ChEBI192505

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192505.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192505.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192505.sdf

Formula	C₁₃H₈N₂O₃
MW	240.22
InChIKey	QXWUQPXBVUWEOH-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	2.1868
PSA	83.31
MR	66.0263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.63866
PM7_Total_Energy_ev	-2961.51131
PM7_Electronic_Energy_ev	-17963.79684
PM7_Dipole_Debye	2.23504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-2.191
PM7_COSMO_Area_square_ang	243.5
PM7_COSMO_Volue_cubic_ang	257.9
PM7_Electron_Affinity_ev	2.191
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	6.74
PM7_Global_Hardness_ev	3.37
PM7_Global_Softness_ev	0.29673590504451036
PM7_Chemical_Potential_ev	-5.561
PM7_Electronigativity_ev	5.561
PM7_Back_Donation_Energy_ev	-0.8425
PM7_Electrophilicity_ev	4.588237537091988
OPENEYE_Name	6-hydroxyphenazine-1-carboxylic acid
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)/f/h17H
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:1,2,3,4,5,6,7,8,9,12,10,11,13,14,15,17,16,18/E:(17,18)/F:1,2,3,4,5,6,7,8,9,12,10,11,13,14,15,17,18,16/rA:26nCCCCCCCCCCCCCNNOOOHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d7s8;s9;d6s11;s7;d9s10;s8d11;d13;s12;s13;s1;s2;s3;s4;s5;s6;s17;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;.0014,-1.9975,0;4.3398,2.5149,0;1.7334,-1.9981,0;-.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;1.7333,-2.4981,0;
Duplicates	ChEBI192505
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192505.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192505.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192505.sdf