CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36419 (11818)

Formula C₁₂H₈N₂

MW 180.21

InChIKey DATYUTWESAKQQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 2.59

logP 2.783

PSA 25.78

MR 57.044

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.27895

PM7_Total_Energy_ev -1953.17242

PM7_Electronic_Energy_ev -11334.955

PM7_Dipole_Debye 3.98321

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 201.86

PM7_COSMO_Volue_cubic_ang 210.61

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -5.381

PM7_Electronigativity_ev 5.381

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 3.614876529338327

OPENEYE_Name 4,7-phenanthroline

SMILES c1cc2c3cccnc3ccc2nc1

Canonical_SMILES c1cnc2c(c1)c1cccnc1cc2

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

InChI_3D 1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(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;s3;s4s9;s5d9;s6d10;d7s11;d8s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:.4981,-.8737,0;4.5328,-.9029,0;1.5058,-.8814,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;;5.0414,-.0275,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;.5098,.866,0;4.5383,.8534,0;.2453,-1.3051,0;4.781,-1.3369,0;1.754,-1.3155,0;3.2694,-1.3293,0;1.7717,2.1673,0;3.2806,2.1646,0;-.5,.0035,0;5.5414,-.0294,0;

Duplicates ChEBI36419

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36419.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36419.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36419.sdf

Formula	C₁₂H₈N₂
MW	180.21
InChIKey	DATYUTWESAKQQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	2.59
logP	2.783
PSA	25.78
MR	57.044
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.27895
PM7_Total_Energy_ev	-1953.17242
PM7_Electronic_Energy_ev	-11334.955
PM7_Dipole_Debye	3.98321
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	201.86
PM7_COSMO_Volue_cubic_ang	210.61
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-5.381
PM7_Electronigativity_ev	5.381
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	3.614876529338327
OPENEYE_Name	4,7-phenanthroline
SMILES	c1cc2c3cccnc3ccc2nc1
Canonical_SMILES	c1cnc2c(c1)c1cccnc1cc2
InChI	1/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H
InChI_3D	1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(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;s3;s4s9;s5d9;s6d10;d7s11;d8s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:.4981,-.8737,0;4.5328,-.9029,0;1.5058,-.8814,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;;5.0414,-.0275,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;.5098,.866,0;4.5383,.8534,0;.2453,-1.3051,0;4.781,-1.3369,0;1.754,-1.3155,0;3.2694,-1.3293,0;1.7717,2.1673,0;3.2806,2.1646,0;-.5,.0035,0;5.5414,-.0294,0;
Duplicates	ChEBI36419
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36419.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36419.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36419.sdf