CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13469 (11220)

Formula C₁₂H₆N₂O₂

MW 210.19

InChIKey VLPADTBFADIFKG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 1.5226

PSA 59.92

MR 56.129

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.98467

PM7_Total_Energy_ev -2515.95863

PM7_Electronic_Energy_ev -14416.24739

PM7_Dipole_Debye 8.51322

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.907

PM7_LUMO_Energy_ev -1.916

PM7_COSMO_Area_square_ang 215.76

PM7_COSMO_Volue_cubic_ang 228.36

PM7_Electron_Affinity_ev 1.916

PM7_Ionization_Energy_ev 9.907

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -5.9115

PM7_Electronigativity_ev 5.9115

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 4.373148823676636

OPENEYE_Name 4,7-phenanthroline-5,6-dione

SMILES c1cc-2c(nc1)C(=O)C(=O)c3c2cccn3

Canonical_SMILES O=C1c2ncccc2c2c(C1=O)nccc2

InChI 1/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H

InChI_3D 1S/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:22nCCCCCCCCCCCCNNOOHHHHHH/rB:;d1;d2;s1;s2;s3;s4s7;d7;d8;s9;s10s11;d5s9;d6s10;d11;d12;s1;s2;s3;s4;s5;s6;/rC:.4981,-.8737,0;4.5328,-.9029,0;1.5058,-.8814,0;3.5212,-.8973,0;;5.0414,-.0275,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0203,1.7335,0;3.0288,1.7326,0;.5098,.866,0;4.5383,.8534,0;1.5231,2.6011,0;3.5324,2.5965,0;.2453,-1.3051,0;4.781,-1.3369,0;1.754,-1.3155,0;3.2694,-1.3293,0;-.5,.0035,0;5.5414,-.0294,0;

Duplicates DB13469

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13469.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13469.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13469.sdf

Formula	C₁₂H₆N₂O₂
MW	210.19
InChIKey	VLPADTBFADIFKG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	1.5226
PSA	59.92
MR	56.129
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.98467
PM7_Total_Energy_ev	-2515.95863
PM7_Electronic_Energy_ev	-14416.24739
PM7_Dipole_Debye	8.51322
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.907
PM7_LUMO_Energy_ev	-1.916
PM7_COSMO_Area_square_ang	215.76
PM7_COSMO_Volue_cubic_ang	228.36
PM7_Electron_Affinity_ev	1.916
PM7_Ionization_Energy_ev	9.907
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-5.9115
PM7_Electronigativity_ev	5.9115
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	4.373148823676636
OPENEYE_Name	4,7-phenanthroline-5,6-dione
SMILES	c1cc-2c(nc1)C(=O)C(=O)c3c2cccn3
Canonical_SMILES	O=C1c2ncccc2c2c(C1=O)nccc2
InChI	1/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H
InChI_3D	1S/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:22nCCCCCCCCCCCCNNOOHHHHHH/rB:;d1;d2;s1;s2;s3;s4s7;d7;d8;s9;s10s11;d5s9;d6s10;d11;d12;s1;s2;s3;s4;s5;s6;/rC:.4981,-.8737,0;4.5328,-.9029,0;1.5058,-.8814,0;3.5212,-.8973,0;;5.0414,-.0275,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0203,1.7335,0;3.0288,1.7326,0;.5098,.866,0;4.5383,.8534,0;1.5231,2.6011,0;3.5324,2.5965,0;.2453,-1.3051,0;4.781,-1.3369,0;1.754,-1.3155,0;3.2694,-1.3293,0;-.5,.0035,0;5.5414,-.0294,0;
Duplicates	DB13469
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13469.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13469.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13469.sdf