CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192366 (105999)

Formula C₁₃H₁₀N₂O₂

MW 226.23

InChIKey DUXXRWZHWRRFTL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.4972

PSA 55.24

MR 65.559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.81726

PM7_Total_Energy_ev -2692.77105

PM7_Electronic_Energy_ev -16701.48233

PM7_Dipole_Debye 2.45891

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev -1.871

PM7_COSMO_Area_square_ang 238.74

PM7_COSMO_Volue_cubic_ang 253.82

PM7_Electron_Affinity_ev 1.871

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 6.556

PM7_Global_Hardness_ev 3.278

PM7_Global_Softness_ev 0.3050640634533252

PM7_Chemical_Potential_ev -5.149

PM7_Electronigativity_ev 5.149

PM7_Back_Donation_Energy_ev -0.8195

PM7_Electrophilicity_ev 4.043959884075656

OPENEYE_Name 6-methoxyphenazin-1-ol

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

Canonical_SMILES COc1cccc2c1nc1cccc(c1n2)O

InChI 1/C13H10N2O2/c1-17-11-7-3-5-9-13(11)15-8-4-2-6-10(16)12(8)14-9/h2-7,16H,1H3

InChI_3D 1S/C13H10N2O2/c1-17-11-7-3-5-9-13(11)15-8-4-2-6-10(16)12(8)14-9/h2-7,16H,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,11,12,9,10,14,15,16,17/rA:27nCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;s8;d5s9;d6s10;;d8s9;s7d10;s11;s12s13;s1;s2;s3;s4;s5;s6;s13;s13;s13;s16;/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;3.4729,3.0134,0;2.6038,-.4989,0;2.6012,1.5123,0;.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;3.7221,3.4468,0;3.2236,2.58,0;3.0394,3.2627,0;1.3005,-1.7479,0;

Duplicates ChEBI192366

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192366.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192366.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192366.sdf

Formula	C₁₃H₁₀N₂O₂
MW	226.23
InChIKey	DUXXRWZHWRRFTL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.4972
PSA	55.24
MR	65.559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.81726
PM7_Total_Energy_ev	-2692.77105
PM7_Electronic_Energy_ev	-16701.48233
PM7_Dipole_Debye	2.45891
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	-1.871
PM7_COSMO_Area_square_ang	238.74
PM7_COSMO_Volue_cubic_ang	253.82
PM7_Electron_Affinity_ev	1.871
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	6.556
PM7_Global_Hardness_ev	3.278
PM7_Global_Softness_ev	0.3050640634533252
PM7_Chemical_Potential_ev	-5.149
PM7_Electronigativity_ev	5.149
PM7_Back_Donation_Energy_ev	-0.8195
PM7_Electrophilicity_ev	4.043959884075656
OPENEYE_Name	6-methoxyphenazin-1-ol
SMILES	c1cc2c(c(c1)O)nc3cccc(c3n2)OC
Canonical_SMILES	COc1cccc2c1nc1cccc(c1n2)O
InChI	1/C13H10N2O2/c1-17-11-7-3-5-9-13(11)15-8-4-2-6-10(16)12(8)14-9/h2-7,16H,1H3
InChI_3D	1S/C13H10N2O2/c1-17-11-7-3-5-9-13(11)15-8-4-2-6-10(16)12(8)14-9/h2-7,16H,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,11,12,9,10,14,15,16,17/rA:27nCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;s8;d5s9;d6s10;;d8s9;s7d10;s11;s12s13;s1;s2;s3;s4;s5;s6;s13;s13;s13;s16;/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;3.4729,3.0134,0;2.6038,-.4989,0;2.6012,1.5123,0;.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;3.7221,3.4468,0;3.2236,2.58,0;3.0394,3.2627,0;1.3005,-1.7479,0;
Duplicates	ChEBI192366
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192366.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192366.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192366.sdf