CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192365 (105998)

Formula C₁₂H₈N₂O₂

MW 212.21

InChIKey JOXNFMAXWAPITK-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 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 2.1942

PSA 66.24

MR 61.09

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.38677

PM7_Total_Energy_ev -2543.16015

PM7_Electronic_Energy_ev -14879.9536

PM7_Dipole_Debye 0.00078

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -1.89

PM7_COSMO_Area_square_ang 222.92

PM7_COSMO_Volue_cubic_ang 231.55

PM7_Electron_Affinity_ev 1.89

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 6.68

PM7_Global_Hardness_ev 3.34

PM7_Global_Softness_ev 0.2994011976047904

PM7_Chemical_Potential_ev -5.23

PM7_Electronigativity_ev 5.23

PM7_Back_Donation_Energy_ev -0.835

PM7_Electrophilicity_ev 4.094745508982036

OPENEYE_Name phenazine-1,6-diol

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

Canonical_SMILES Oc1cccc2c1nc1cccc(c1n2)O

InChI 1/C12H8N2O2/c15-9-5-1-3-7-11(9)14-8-4-2-6-10(16)12(8)13-7/h1-6,15-16H

InChI_3D 1S/C12H8N2O2/c15-9-5-1-3-7-11(9)14-8-4-2-6-10(16)12(8)13-7/h1-6,15-16H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,12,9,10,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:24nCCCCCCCCCCCCNNOOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;s8;d5s9;d6s10;s7d10;d8s9;s11;s12;s1;s2;s3;s4;s5;s6;s15;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;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;1.3005,-1.7479,0;3.9063,2.7641,0;

Duplicates ChEBI192365

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192365.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192365.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192365.sdf

Formula	C₁₂H₈N₂O₂
MW	212.21
InChIKey	JOXNFMAXWAPITK-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	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	2.1942
PSA	66.24
MR	61.09
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.38677
PM7_Total_Energy_ev	-2543.16015
PM7_Electronic_Energy_ev	-14879.9536
PM7_Dipole_Debye	0.00078
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-1.89
PM7_COSMO_Area_square_ang	222.92
PM7_COSMO_Volue_cubic_ang	231.55
PM7_Electron_Affinity_ev	1.89
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	6.68
PM7_Global_Hardness_ev	3.34
PM7_Global_Softness_ev	0.2994011976047904
PM7_Chemical_Potential_ev	-5.23
PM7_Electronigativity_ev	5.23
PM7_Back_Donation_Energy_ev	-0.835
PM7_Electrophilicity_ev	4.094745508982036
OPENEYE_Name	phenazine-1,6-diol
SMILES	c1cc2c(c(c1)O)nc3cccc(c3n2)O
Canonical_SMILES	Oc1cccc2c1nc1cccc(c1n2)O
InChI	1/C12H8N2O2/c15-9-5-1-3-7-11(9)14-8-4-2-6-10(16)12(8)13-7/h1-6,15-16H
InChI_3D	1S/C12H8N2O2/c15-9-5-1-3-7-11(9)14-8-4-2-6-10(16)12(8)13-7/h1-6,15-16H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,12,9,10,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:24nCCCCCCCCCCCCNNOOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;s8;d5s9;d6s10;s7d10;d8s9;s11;s12;s1;s2;s3;s4;s5;s6;s15;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;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;1.3005,-1.7479,0;3.9063,2.7641,0;
Duplicates	ChEBI192365
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192365.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192365.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192365.sdf