CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8055_m1 (3604)

Formula C₁₃H₁₁N₂

MW 195.24

InChIKey KBZALDXXIMXRBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 2.2125

PSA 16.77

MR 62.84

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 240.25669

PM7_Total_Energy_ev -2109.45311

PM7_Electronic_Energy_ev -13301.59782

PM7_Dipole_Debye 3.70425

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.032

PM7_LUMO_Energy_ev -6.284

PM7_COSMO_Area_square_ang 220.66

PM7_COSMO_Volue_cubic_ang 234.38

PM7_Electron_Affinity_ev 6.284

PM7_Ionization_Energy_ev 13.032

PM7_Energy_Gap_ev 6.748

PM7_Global_Hardness_ev 3.374

PM7_Global_Softness_ev 0.2963841138114997

PM7_Chemical_Potential_ev -9.658

PM7_Electronigativity_ev 9.658

PM7_Back_Donation_Energy_ev -0.8435

PM7_Electrophilicity_ev 13.82290515708358

OPENEYE_Name 5-methylphenazin-5-ium

SMILES c1ccc2c(c1)nc3ccccc3[n+]2C

Canonical_SMILES C[n+]1c2ccccc2nc2c1cccc2

InChI 1/C13H11N2/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15/h2-9H,1H3/q+1

InChI_3D 1S/C13H11N2/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15/h2-9H,1H3/q+1

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,9,10,11,12,14,15/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:15+1/rA:26nCCCCCCCCCCCCCNN+HHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5;s6;d7s9;s8s10;;s9d10;s11d12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.5985,2.5123,0;2.6038,-.4989,0;2.6012,1.5123,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;2.0985,2.511,0;3.0985,2.5136,0;2.5972,3.0123,0;

Duplicates ChEBI8055_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8055_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8055_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8055_m1.sdf

Formula	C₁₃H₁₁N₂
MW	195.24
InChIKey	KBZALDXXIMXRBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	2.2125
PSA	16.77
MR	62.84
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	240.25669
PM7_Total_Energy_ev	-2109.45311
PM7_Electronic_Energy_ev	-13301.59782
PM7_Dipole_Debye	3.70425
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.032
PM7_LUMO_Energy_ev	-6.284
PM7_COSMO_Area_square_ang	220.66
PM7_COSMO_Volue_cubic_ang	234.38
PM7_Electron_Affinity_ev	6.284
PM7_Ionization_Energy_ev	13.032
PM7_Energy_Gap_ev	6.748
PM7_Global_Hardness_ev	3.374
PM7_Global_Softness_ev	0.2963841138114997
PM7_Chemical_Potential_ev	-9.658
PM7_Electronigativity_ev	9.658
PM7_Back_Donation_Energy_ev	-0.8435
PM7_Electrophilicity_ev	13.82290515708358
OPENEYE_Name	5-methylphenazin-5-ium
SMILES	c1ccc2c(c1)nc3ccccc3[n+]2C
Canonical_SMILES	C[n+]1c2ccccc2nc2c1cccc2
InChI	1/C13H11N2/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15/h2-9H,1H3/q+1
InChI_3D	1S/C13H11N2/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15/h2-9H,1H3/q+1
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,9,10,11,12,14,15/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:15+1/rA:26nCCCCCCCCCCCCCNN+HHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5;s6;d7s9;s8s10;;s9d10;s11d12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.5985,2.5123,0;2.6038,-.4989,0;2.6012,1.5123,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;2.0985,2.511,0;3.0985,2.5136,0;2.5972,3.0123,0;
Duplicates	ChEBI8055_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8055_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8055_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8055_m1.sdf