CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17293 (6289)

Formula C₁₂H₈N₂O₂

MW 212.21

InChIKey RDJXPXHQENRCNG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 2.4562

PSA 69.12

MR 61.3054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.58496

PM7_Total_Energy_ev -2543.28799

PM7_Electronic_Energy_ev -14705.27276

PM7_Dipole_Debye 1.61433

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -1.667

PM7_COSMO_Area_square_ang 224.82

PM7_COSMO_Volue_cubic_ang 233.87

PM7_Electron_Affinity_ev 1.667

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 7.061

PM7_Global_Hardness_ev 3.5305

PM7_Global_Softness_ev 0.283245999150262

PM7_Chemical_Potential_ev -5.1975

PM7_Electronigativity_ev 5.1975

PM7_Back_Donation_Energy_ev -0.882625

PM7_Electrophilicity_ev 3.825804595666336

OPENEYE_Name 2-aminophenoxazin-3-one

SMILES c1ccc2c(c1)nc-3cc(c(=O)cc3o2)N

Canonical_SMILES O=c1cc2oc3ccccc3nc2cc1N

InChI 1/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2

InChI_3D 1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2

AuxInfo 1/0/N:1,2,3,4,7,8,9,5,11,12,6,10,14,13,15,16/rA:24nCCCCCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7s10;s8s9;s5d11;s9;d12;s6s10;s1;s2;s3;s4;s7;s8;s14;s14;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;1.7371,-1.0057,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;3.4738,-1.0059,0;3.4735,.0022,0;5.2158,-1.0053,0;2.6012,.5067,0;6.0818,.5022,0;6.0813,-1.5062,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3406,1.0094,0;4.3417,-2.0068,0;6.0821,1.0022,0;6.5146,.2519,0;

Duplicates ChEBI17293

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17293.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17293.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17293.sdf

Formula	C₁₂H₈N₂O₂
MW	212.21
InChIKey	RDJXPXHQENRCNG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	2.4562
PSA	69.12
MR	61.3054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.58496
PM7_Total_Energy_ev	-2543.28799
PM7_Electronic_Energy_ev	-14705.27276
PM7_Dipole_Debye	1.61433
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-1.667
PM7_COSMO_Area_square_ang	224.82
PM7_COSMO_Volue_cubic_ang	233.87
PM7_Electron_Affinity_ev	1.667
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	7.061
PM7_Global_Hardness_ev	3.5305
PM7_Global_Softness_ev	0.283245999150262
PM7_Chemical_Potential_ev	-5.1975
PM7_Electronigativity_ev	5.1975
PM7_Back_Donation_Energy_ev	-0.882625
PM7_Electrophilicity_ev	3.825804595666336
OPENEYE_Name	2-aminophenoxazin-3-one
SMILES	c1ccc2c(c1)nc-3cc(c(=O)cc3o2)N
Canonical_SMILES	O=c1cc2oc3ccccc3nc2cc1N
InChI	1/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2
InChI_3D	1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2
AuxInfo	1/0/N:1,2,3,4,7,8,9,5,11,12,6,10,14,13,15,16/rA:24nCCCCCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7s10;s8s9;s5d11;s9;d12;s6s10;s1;s2;s3;s4;s7;s8;s14;s14;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;1.7371,-1.0057,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;3.4738,-1.0059,0;3.4735,.0022,0;5.2158,-1.0053,0;2.6012,.5067,0;6.0818,.5022,0;6.0813,-1.5062,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3406,1.0094,0;4.3417,-2.0068,0;6.0821,1.0022,0;6.5146,.2519,0;
Duplicates	ChEBI17293
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17293.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17293.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17293.sdf