CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8806_t0 (3941)

Formula C₁₂H₇NO₄

MW 229.19

InChIKey PLXBWHJQWKZRKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 1.9233

PSA 75.6

MR 61.0687

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.83287

PM7_Total_Energy_ev -2932.67043

PM7_Electronic_Energy_ev -16830.83457

PM7_Dipole_Debye 6.31956

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev -1.879

PM7_COSMO_Area_square_ang 229.51

PM7_COSMO_Volue_cubic_ang 241.54

PM7_Electron_Affinity_ev 1.879

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 7.341

PM7_Global_Hardness_ev 3.6705

PM7_Global_Softness_ev 0.27244244653316985

PM7_Chemical_Potential_ev -5.5495

PM7_Electronigativity_ev 5.5495

PM7_Back_Donation_Energy_ev -0.917625

PM7_Electrophilicity_ev 4.195198235935159

OPENEYE_Name 7-hydroxy-10-oxido-phenoxazin-10-ium-3-one

SMILES c1cc(cc2c1[n+](c-3ccc(=O)cc3o2)[O-])O

Canonical_SMILES Oc1ccc2c(c1)oc1c(n2O)ccc(=O)c1

InChI 1/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14H

InChI_3D 1S/C12H8NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14,16H

AuxInfo 1/0/N:2,8,1,7,3,9,6,12,4,11,5,10,13,17,15,14,16/CRV:13.5/rA:24nCCCCCCCCCCCCN+O-OOOHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;d9;s7s10;s8s9;s4d11;s13;d12;s5s10;s6;s1;s2;s3;s7;s8;s9;s17;/rC:.8679,.5079,0;;.8679,-1.5033,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;3.4738,-1.0059,0;3.4735,.0022,0;5.2158,-1.0053,0;2.6012,.5067,0;2.5985,1.5067,0;6.0813,-1.5062,0;2.6038,-1.5046,0;-.8653,-1.507,0;.8679,1.0079,0;-.4337,.2487,0;.8677,-2.0033,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;-.8645,-2.007,0;

Duplicates ChEBI8806_t0;ChEBI8806_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8806_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8806_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8806_t0.sdf

Formula	C₁₂H₇NO₄
MW	229.19
InChIKey	PLXBWHJQWKZRKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	1.9233
PSA	75.6
MR	61.0687
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.83287
PM7_Total_Energy_ev	-2932.67043
PM7_Electronic_Energy_ev	-16830.83457
PM7_Dipole_Debye	6.31956
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	-1.879
PM7_COSMO_Area_square_ang	229.51
PM7_COSMO_Volue_cubic_ang	241.54
PM7_Electron_Affinity_ev	1.879
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	7.341
PM7_Global_Hardness_ev	3.6705
PM7_Global_Softness_ev	0.27244244653316985
PM7_Chemical_Potential_ev	-5.5495
PM7_Electronigativity_ev	5.5495
PM7_Back_Donation_Energy_ev	-0.917625
PM7_Electrophilicity_ev	4.195198235935159
OPENEYE_Name	7-hydroxy-10-oxido-phenoxazin-10-ium-3-one
SMILES	c1cc(cc2c1[n+](c-3ccc(=O)cc3o2)[O-])O
Canonical_SMILES	Oc1ccc2c(c1)oc1c(n2O)ccc(=O)c1
InChI	1/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14H
InChI_3D	1S/C12H8NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14,16H
AuxInfo	1/0/N:2,8,1,7,3,9,6,12,4,11,5,10,13,17,15,14,16/CRV:13.5/rA:24nCCCCCCCCCCCCN+O-OOOHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;d9;s7s10;s8s9;s4d11;s13;d12;s5s10;s6;s1;s2;s3;s7;s8;s9;s17;/rC:.8679,.5079,0;;.8679,-1.5033,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;3.4738,-1.0059,0;3.4735,.0022,0;5.2158,-1.0053,0;2.6012,.5067,0;2.5985,1.5067,0;6.0813,-1.5062,0;2.6038,-1.5046,0;-.8653,-1.507,0;.8679,1.0079,0;-.4337,.2487,0;.8677,-2.0033,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;-.8645,-2.007,0;
Duplicates	ChEBI8806_t0;ChEBI8806_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8806_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8806_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8806_t0.sdf