CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8653 (3891)

Formula C₁₃H₁₀N₂O

MW 210.23

InChIKey YNCMLFHHXWETLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 1.9181

PSA 37

MR 64.863

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.14502

PM7_Total_Energy_ev -2397.13284

PM7_Electronic_Energy_ev -14881.48397

PM7_Dipole_Debye 9.26839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.072

PM7_LUMO_Energy_ev -1.995

PM7_COSMO_Area_square_ang 227.13

PM7_COSMO_Volue_cubic_ang 242.11

PM7_Electron_Affinity_ev 1.995

PM7_Ionization_Energy_ev 8.072

PM7_Energy_Gap_ev 6.077

PM7_Global_Hardness_ev 3.0385

PM7_Global_Softness_ev 0.3291097581043278

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -0.759625

PM7_Electrophilicity_ev 4.169182532499589

OPENEYE_Name 5-methylphenazin-5-ium-1-olate

SMILES c1ccc2c(c1)nc3c([n+]2C)cccc3[O-]

Canonical_SMILES C[n+]1c2ccccc2nc2c1cccc2O

InChI 1/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3

InChI_3D 1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3/p+1

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,8,10,11,12,9,14,15,16/rA:26nCCCCCCCCCCCCCNN+O-HHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;;d5s8;s6s9;d7s9;;s8d9;s10d11s13;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;/rC:0,-1.0056,0;;5.2154,.0028,0;.8679,-1.5034,0;.8679,.5078,0;4.3415,.5093,0;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5069,0;2.5985,1.5067,0;2.6038,-1.5045,0;2.6012,.5067,0;4.3412,-2.5069,0;-.4327,-1.2562,0;-.4337,.2487,0;5.6486,.2525,0;.8677,-2.0034,0;.8679,1.0078,0;4.3406,1.0093,0;5.6486,-1.2557,0;2.0985,1.5054,0;3.0985,1.508,0;2.5972,2.0067,0;

Duplicates ChEBI8653

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8653.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8653.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8653.sdf

Formula	C₁₃H₁₀N₂O
MW	210.23
InChIKey	YNCMLFHHXWETLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	1.9181
PSA	37
MR	64.863
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.14502
PM7_Total_Energy_ev	-2397.13284
PM7_Electronic_Energy_ev	-14881.48397
PM7_Dipole_Debye	9.26839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.072
PM7_LUMO_Energy_ev	-1.995
PM7_COSMO_Area_square_ang	227.13
PM7_COSMO_Volue_cubic_ang	242.11
PM7_Electron_Affinity_ev	1.995
PM7_Ionization_Energy_ev	8.072
PM7_Energy_Gap_ev	6.077
PM7_Global_Hardness_ev	3.0385
PM7_Global_Softness_ev	0.3291097581043278
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-0.759625
PM7_Electrophilicity_ev	4.169182532499589
OPENEYE_Name	5-methylphenazin-5-ium-1-olate
SMILES	c1ccc2c(c1)nc3c([n+]2C)cccc3[O-]
Canonical_SMILES	C[n+]1c2ccccc2nc2c1cccc2O
InChI	1/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3
InChI_3D	1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3/p+1
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,8,10,11,12,9,14,15,16/rA:26nCCCCCCCCCCCCCNN+O-HHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;;d5s8;s6s9;d7s9;;s8d9;s10d11s13;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;/rC:0,-1.0056,0;;5.2154,.0028,0;.8679,-1.5034,0;.8679,.5078,0;4.3415,.5093,0;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5069,0;2.5985,1.5067,0;2.6038,-1.5045,0;2.6012,.5067,0;4.3412,-2.5069,0;-.4327,-1.2562,0;-.4337,.2487,0;5.6486,.2525,0;.8677,-2.0034,0;.8679,1.0078,0;4.3406,1.0093,0;5.6486,-1.2557,0;2.0985,1.5054,0;3.0985,1.508,0;2.5972,2.0067,0;
Duplicates	ChEBI8653
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8653.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8653.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8653.sdf