CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192371_t1 (106003)

Formula C₁₂H₈N₂O₃

MW 228.21

InChIKey OTVHGXNVYMIHFH-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 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.2277

PSA 78.81

MR 64.457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.23068

PM7_Total_Energy_ev -2837.44411

PM7_Electronic_Energy_ev -17031.18455

PM7_Dipole_Debye 1.05728

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -1.714

PM7_COSMO_Area_square_ang 228.56

PM7_COSMO_Volue_cubic_ang 242.03

PM7_Electron_Affinity_ev 1.714

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 7.032

PM7_Global_Hardness_ev 3.516

PM7_Global_Softness_ev 0.2844141069397042

PM7_Chemical_Potential_ev -5.23

PM7_Electronigativity_ev 5.23

PM7_Back_Donation_Energy_ev -0.879

PM7_Electrophilicity_ev 3.8897753128555177

OPENEYE_Name 5-oxophenazine-1,6-diol

SMILES c1cc2c(c(c1)O)n(=O)c3cccc(c3n2)O

Canonical_SMILES Oc1cccc2c1n(=O)c1c(n2)c(O)ccc1

InChI 1/C12H8N2O3/c15-9-5-2-4-8-11(9)13-7-3-1-6-10(16)12(7)14(8)17/h1-6,15-16H

InChI_3D 1S/C12H8N2O3/c15-9-5-2-4-8-11(9)13-7-3-1-6-10(16)12(7)14(8)17/h1-6,15-16H

AuxInfo 1/0/N:1,2,3,4,6,5,7,9,12,11,8,10,13,14,17,15,16/CRV:14.5/rA:25nCCCCCCCCCCCCNNOOOHHHHHHHH/rB:;d1;d2;s1;s2;s3;;s4s8;d7;d5s10;d6s8;s7d8;d9s10;s11;d14;s12;s1;s2;s3;s4;s5;s6;s15;s17;/rC:0,-1.0056,0;5.2154,.0028,0;.8679,-1.5034,0;4.3415,.5093,0;;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;3.4735,.0022,0;1.7358,0,0;.8679,.5078,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;.8679,1.5078,0;2.5985,1.5067,0;4.3412,-2.5069,0;-.4327,-1.2562,0;5.6486,.2525,0;.8677,-2.0034,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,-1.2557,0;.4349,1.7578,0;4.7739,-2.7573,0;

Duplicates ChEBI192371_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192371_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192371_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192371_t1.sdf

Formula	C₁₂H₈N₂O₃
MW	228.21
InChIKey	OTVHGXNVYMIHFH-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	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.2277
PSA	78.81
MR	64.457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.23068
PM7_Total_Energy_ev	-2837.44411
PM7_Electronic_Energy_ev	-17031.18455
PM7_Dipole_Debye	1.05728
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-1.714
PM7_COSMO_Area_square_ang	228.56
PM7_COSMO_Volue_cubic_ang	242.03
PM7_Electron_Affinity_ev	1.714
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	7.032
PM7_Global_Hardness_ev	3.516
PM7_Global_Softness_ev	0.2844141069397042
PM7_Chemical_Potential_ev	-5.23
PM7_Electronigativity_ev	5.23
PM7_Back_Donation_Energy_ev	-0.879
PM7_Electrophilicity_ev	3.8897753128555177
OPENEYE_Name	5-oxophenazine-1,6-diol
SMILES	c1cc2c(c(c1)O)n(=O)c3cccc(c3n2)O
Canonical_SMILES	Oc1cccc2c1n(=O)c1c(n2)c(O)ccc1
InChI	1/C12H8N2O3/c15-9-5-2-4-8-11(9)13-7-3-1-6-10(16)12(7)14(8)17/h1-6,15-16H
InChI_3D	1S/C12H8N2O3/c15-9-5-2-4-8-11(9)13-7-3-1-6-10(16)12(7)14(8)17/h1-6,15-16H
AuxInfo	1/0/N:1,2,3,4,6,5,7,9,12,11,8,10,13,14,17,15,16/CRV:14.5/rA:25nCCCCCCCCCCCCNNOOOHHHHHHHH/rB:;d1;d2;s1;s2;s3;;s4s8;d7;d5s10;d6s8;s7d8;d9s10;s11;d14;s12;s1;s2;s3;s4;s5;s6;s15;s17;/rC:0,-1.0056,0;5.2154,.0028,0;.8679,-1.5034,0;4.3415,.5093,0;;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;3.4735,.0022,0;1.7358,0,0;.8679,.5078,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;.8679,1.5078,0;2.5985,1.5067,0;4.3412,-2.5069,0;-.4327,-1.2562,0;5.6486,.2525,0;.8677,-2.0034,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,-1.2557,0;.4349,1.7578,0;4.7739,-2.7573,0;
Duplicates	ChEBI192371_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192371_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192371_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192371_t1.sdf