CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192367 (106000)

Formula C₁₄H₁₂N₂O₂

MW 240.26

InChIKey SFNYAHCOEPIPGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.8002

PSA 44.24

MR 70.028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.12228

PM7_Total_Energy_ev -2842.38703

PM7_Electronic_Energy_ev -18589.8535

PM7_Dipole_Debye 0.01359

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.327

PM7_LUMO_Energy_ev -1.855

PM7_COSMO_Area_square_ang 254.34

PM7_COSMO_Volue_cubic_ang 275.92

PM7_Electron_Affinity_ev 1.855

PM7_Ionization_Energy_ev 8.327

PM7_Energy_Gap_ev 6.472

PM7_Global_Hardness_ev 3.236

PM7_Global_Softness_ev 0.30902348578491967

PM7_Chemical_Potential_ev -5.091

PM7_Electronigativity_ev 5.091

PM7_Back_Donation_Energy_ev -0.809

PM7_Electrophilicity_ev 4.004678770086526

OPENEYE_Name 1,6-dimethoxyphenazine

SMILES c1cc2c(c(c1)OC)nc3cccc(c3n2)OC

Canonical_SMILES COc1cccc2c1nc1cccc(c1n2)OC

InChI 1/C14H12N2O2/c1-17-11-7-3-5-9-13(11)15-10-6-4-8-12(18-2)14(10)16-9/h3-8H,1-2H3

InChI_3D 1S/C14H12N2O2/c1-17-11-7-3-5-9-13(11)15-10-6-4-8-12(18-2)14(10)16-9/h3-8H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,11,12,9,10,16,15,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:30nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;s8;d5s9;d6s10;;;s7d10;d8s9;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/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;.0014,-1.9975,0;3.4729,3.0134,0;2.6012,1.5123,0;2.6038,-.4989,0;.8676,-1.4978,0;4.3398,2.5149,0;-.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;-.2485,-1.5644,0;.2513,-2.4306,0;-.4317,-2.2474,0;3.7221,3.4468,0;3.2236,2.58,0;3.0394,3.2627,0;

Duplicates ChEBI192367

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192367.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192367.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192367.sdf

Formula	C₁₄H₁₂N₂O₂
MW	240.26
InChIKey	SFNYAHCOEPIPGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.8002
PSA	44.24
MR	70.028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.12228
PM7_Total_Energy_ev	-2842.38703
PM7_Electronic_Energy_ev	-18589.8535
PM7_Dipole_Debye	0.01359
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.327
PM7_LUMO_Energy_ev	-1.855
PM7_COSMO_Area_square_ang	254.34
PM7_COSMO_Volue_cubic_ang	275.92
PM7_Electron_Affinity_ev	1.855
PM7_Ionization_Energy_ev	8.327
PM7_Energy_Gap_ev	6.472
PM7_Global_Hardness_ev	3.236
PM7_Global_Softness_ev	0.30902348578491967
PM7_Chemical_Potential_ev	-5.091
PM7_Electronigativity_ev	5.091
PM7_Back_Donation_Energy_ev	-0.809
PM7_Electrophilicity_ev	4.004678770086526
OPENEYE_Name	1,6-dimethoxyphenazine
SMILES	c1cc2c(c(c1)OC)nc3cccc(c3n2)OC
Canonical_SMILES	COc1cccc2c1nc1cccc(c1n2)OC
InChI	1/C14H12N2O2/c1-17-11-7-3-5-9-13(11)15-10-6-4-8-12(18-2)14(10)16-9/h3-8H,1-2H3
InChI_3D	1S/C14H12N2O2/c1-17-11-7-3-5-9-13(11)15-10-6-4-8-12(18-2)14(10)16-9/h3-8H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,11,12,9,10,16,15,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:30nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;s8;d5s9;d6s10;;;s7d10;d8s9;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/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;.0014,-1.9975,0;3.4729,3.0134,0;2.6012,1.5123,0;2.6038,-.4989,0;.8676,-1.4978,0;4.3398,2.5149,0;-.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;-.2485,-1.5644,0;.2513,-2.4306,0;-.4317,-2.2474,0;3.7221,3.4468,0;3.2236,2.58,0;3.0394,3.2627,0;
Duplicates	ChEBI192367
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192367.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192367.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192367.sdf