CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187021 (101481)

Formula C₁₂H₁₆N₂

MW 188.27

InChIKey JYYRTWNCBVRKMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.2342

PSA 25.78

MR 56.896

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.0551

PM7_Total_Energy_ev -2063.09468

PM7_Electronic_Energy_ev -13426.84026

PM7_Dipole_Debye 0.00219

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 223.87

PM7_COSMO_Volue_cubic_ang 235.76

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 2.440810879553659

OPENEYE_Name 1,2,3,4,6,7,8,9-octahydrophenazine

SMILES c12c(nc3c(n1)CCCC3)CCCC2

Canonical_SMILES C1CCc2c(C1)nc1c(n2)CCCC1

InChI 1/C12H16N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H2

InChI_3D 1S/C12H16N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H2

AuxInfo 1/0/N:9,10,11,12,5,6,7,8,1,2,3,4,13,14/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/rA:30nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;s3;s4;s5;s6s9;s7;s8s11;s1d3;s2d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;4.663,-.8848,0;4.0206,-.8841,0;4.019,1.897,0;4.6627,1.8981,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9178,0;-.1728,1.4748,0;5.7083,.0869,0;5.3861,-.4698,0;5.3869,1.4781,0;5.7078,.9214,0;

Duplicates ChEBI187021

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187021.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187021.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187021.sdf

Formula	C₁₂H₁₆N₂
MW	188.27
InChIKey	JYYRTWNCBVRKMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.2342
PSA	25.78
MR	56.896
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.0551
PM7_Total_Energy_ev	-2063.09468
PM7_Electronic_Energy_ev	-13426.84026
PM7_Dipole_Debye	0.00219
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	223.87
PM7_COSMO_Volue_cubic_ang	235.76
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	2.440810879553659
OPENEYE_Name	1,2,3,4,6,7,8,9-octahydrophenazine
SMILES	c12c(nc3c(n1)CCCC3)CCCC2
Canonical_SMILES	C1CCc2c(C1)nc1c(n2)CCCC1
InChI	1/C12H16N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H2
InChI_3D	1S/C12H16N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H2
AuxInfo	1/0/N:9,10,11,12,5,6,7,8,1,2,3,4,13,14/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/rA:30nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;s3;s4;s5;s6s9;s7;s8s11;s1d3;s2d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;4.663,-.8848,0;4.0206,-.8841,0;4.019,1.897,0;4.6627,1.8981,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9178,0;-.1728,1.4748,0;5.7083,.0869,0;5.3861,-.4698,0;5.3869,1.4781,0;5.7078,.9214,0;
Duplicates	ChEBI187021
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187021.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187021.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187021.sdf