CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02365 (2629)

Formula C₁₂H₈N₂

MW 180.21

InChIKey DGEZNRSVGBDHLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.783

PSA 25.78

MR 57.044

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.50326

PM7_Total_Energy_ev -1953.07809

PM7_Electronic_Energy_ev -11345.94677

PM7_Dipole_Debye 3.90636

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 202.69

PM7_COSMO_Volue_cubic_ang 212

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -5.156

PM7_Electronigativity_ev 5.156

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 3.3617015680323723

OPENEYE_Name 1,10-phenanthroline

SMILES c1cc2ccc3cccnc3c2nc1

Canonical_SMILES c1ccc2c(n1)c1ncccc1cc2

InChI 1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H

InChI_3D 1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:22nCCCCCCCCCCCCNNHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s3s5;s4s6;d9;d10s11;d7s11;d8s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;5.0414,-.0275,0;.5098,.866,0;4.5383,.8534,0;2.0203,1.7335,0;3.0288,1.7326,0;.4981,-.8737,0;4.5328,-.9029,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;1.5058,-.8814,0;3.5212,-.8973,0;-.5,.0035,0;5.5414,-.0294,0;.2628,1.3007,0;4.7889,1.2861,0;1.7717,2.1673,0;3.2806,2.1646,0;.2453,-1.3051,0;4.781,-1.3369,0;

Duplicates DB02365

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02365.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02365.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02365.sdf

Formula	C₁₂H₈N₂
MW	180.21
InChIKey	DGEZNRSVGBDHLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.783
PSA	25.78
MR	57.044
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.50326
PM7_Total_Energy_ev	-1953.07809
PM7_Electronic_Energy_ev	-11345.94677
PM7_Dipole_Debye	3.90636
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	202.69
PM7_COSMO_Volue_cubic_ang	212
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-5.156
PM7_Electronigativity_ev	5.156
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	3.3617015680323723
OPENEYE_Name	1,10-phenanthroline
SMILES	c1cc2ccc3cccnc3c2nc1
Canonical_SMILES	c1ccc2c(n1)c1ncccc1cc2
InChI	1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
InChI_3D	1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:22nCCCCCCCCCCCCNNHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s3s5;s4s6;d9;d10s11;d7s11;d8s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;5.0414,-.0275,0;.5098,.866,0;4.5383,.8534,0;2.0203,1.7335,0;3.0288,1.7326,0;.4981,-.8737,0;4.5328,-.9029,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;1.5058,-.8814,0;3.5212,-.8973,0;-.5,.0035,0;5.5414,-.0294,0;.2628,1.3007,0;4.7889,1.2861,0;1.7717,2.1673,0;3.2806,2.1646,0;.2453,-1.3051,0;4.781,-1.3369,0;
Duplicates	DB02365
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02365.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02365.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02365.sdf