CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02586 (2863)

Formula C₁₄H₁₂N₂

MW 208.26

InChIKey JIVLDFFWTQYGSR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

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 3.5

logP 3.3998

PSA 25.78

MR 66.976

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.23346

PM7_Total_Energy_ev -2253.3641

PM7_Electronic_Energy_ev -14538.81934

PM7_Dipole_Debye 4.90145

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 236.15

PM7_COSMO_Volue_cubic_ang 253.88

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 3.1059467737805657

OPENEYE_Name 4,7-dimethyl-1,10-phenanthroline

SMILES c1cc2c(ccnc2c3c1c(ccn3)C)C

Canonical_SMILES Cc1ccnc2c1ccc1c2nccc1C

InChI 1/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3

InChI_3D 1S/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,9,10,7,8,11,12,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:28nCCCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3d7;s4d8;s7;s8s11;s9;s10;s5d11;s6d12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:2.0203,1.7335,0;3.0288,1.7326,0;;5.0414,-.0275,0;.4981,-.8737,0;4.5328,-.9029,0;1.5098,.8605,0;3.5288,.8513,0;.5098,.866,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;.0159,1.7355,0;5.0394,1.7188,0;1.5058,-.8814,0;3.5212,-.8973,0;1.7717,2.1673,0;3.2806,2.1646,0;-.5,.0035,0;5.5414,-.0294,0;.2453,-1.3051,0;4.781,-1.3369,0;.4506,1.9825,0;-.2311,2.1702,0;-.4189,1.4885,0;4.6067,1.9693,0;5.4721,1.4682,0;5.29,2.1515,0;

Duplicates DB02586

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02586.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02586.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02586.sdf

Formula	C₁₄H₁₂N₂
MW	208.26
InChIKey	JIVLDFFWTQYGSR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
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	3.5
logP	3.3998
PSA	25.78
MR	66.976
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.23346
PM7_Total_Energy_ev	-2253.3641
PM7_Electronic_Energy_ev	-14538.81934
PM7_Dipole_Debye	4.90145
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	236.15
PM7_COSMO_Volue_cubic_ang	253.88
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	3.1059467737805657
OPENEYE_Name	4,7-dimethyl-1,10-phenanthroline
SMILES	c1cc2c(ccnc2c3c1c(ccn3)C)C
Canonical_SMILES	Cc1ccnc2c1ccc1c2nccc1C
InChI	1/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3
InChI_3D	1S/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,9,10,7,8,11,12,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:28nCCCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3d7;s4d8;s7;s8s11;s9;s10;s5d11;s6d12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:2.0203,1.7335,0;3.0288,1.7326,0;;5.0414,-.0275,0;.4981,-.8737,0;4.5328,-.9029,0;1.5098,.8605,0;3.5288,.8513,0;.5098,.866,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;.0159,1.7355,0;5.0394,1.7188,0;1.5058,-.8814,0;3.5212,-.8973,0;1.7717,2.1673,0;3.2806,2.1646,0;-.5,.0035,0;5.5414,-.0294,0;.2453,-1.3051,0;4.781,-1.3369,0;.4506,1.9825,0;-.2311,2.1702,0;-.4189,1.4885,0;4.6067,1.9693,0;5.4721,1.4682,0;5.29,2.1515,0;
Duplicates	DB02586
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02586.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02586.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02586.sdf