CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36418 (11817)

Formula C₁₂H₈N₂

MW 180.21

InChIKey OZKOMUDCMCEDTM-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 81.1427

PM7_Total_Energy_ev -1953.30871

PM7_Electronic_Energy_ev -11358.06712

PM7_Dipole_Debye 2.34735

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 202.19

PM7_COSMO_Volue_cubic_ang 211.54

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -5.2605

PM7_Electronigativity_ev 5.2605

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 3.4725637156481364

OPENEYE_Name 1,7-phenanthroline

SMILES c1cc2ccc3c(c2nc1)cccn3

Canonical_SMILES c1cnc2c(c1)ccc1c2cccn1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/rA:22nCCCCCCCCCCCCNNHHHHHHHH/rB:;d1;d2;;d5;s2;s1;s3s5;s4;s6d10;d9s10;d7s11;d8s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;4.5328,-.9029,0;.5098,.866,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;5.0414,-.0275,0;.4981,-.8737,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;4.5383,.8534,0;1.5058,-.8814,0;-.5,.0035,0;4.781,-1.3369,0;.2628,1.3007,0;3.2694,-1.3293,0;1.7717,2.1673,0;3.2806,2.1646,0;5.5414,-.0294,0;.2453,-1.3051,0;

Duplicates ChEBI36418

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36418.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36418.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36418.sdf

Formula	C₁₂H₈N₂
MW	180.21
InChIKey	OZKOMUDCMCEDTM-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	81.1427
PM7_Total_Energy_ev	-1953.30871
PM7_Electronic_Energy_ev	-11358.06712
PM7_Dipole_Debye	2.34735
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	202.19
PM7_COSMO_Volue_cubic_ang	211.54
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-5.2605
PM7_Electronigativity_ev	5.2605
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	3.4725637156481364
OPENEYE_Name	1,7-phenanthroline
SMILES	c1cc2ccc3c(c2nc1)cccn3
Canonical_SMILES	c1cnc2c(c1)ccc1c2cccn1
InChI	1/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H
InChI_3D	1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/rA:22nCCCCCCCCCCCCNNHHHHHHHH/rB:;d1;d2;;d5;s2;s1;s3s5;s4;s6d10;d9s10;d7s11;d8s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;4.5328,-.9029,0;.5098,.866,0;3.5212,-.8973,0;2.0203,1.7335,0;3.0288,1.7326,0;5.0414,-.0275,0;.4981,-.8737,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;4.5383,.8534,0;1.5058,-.8814,0;-.5,.0035,0;4.781,-1.3369,0;.2628,1.3007,0;3.2694,-1.3293,0;1.7717,2.1673,0;3.2806,2.1646,0;5.5414,-.0294,0;.2453,-1.3051,0;
Duplicates	ChEBI36418
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36418.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36418.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36418.sdf