CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06968 (6306)

Formula C₁₂H₁₈N₄

MW 218.3

InChIKey CHRPUSCNMSNSKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.3402

PSA 35.64

MR 64.092

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.71455

PM7_Total_Energy_ev -2460.80145

PM7_Electronic_Energy_ev -15608.31098

PM7_Dipole_Debye 7.30095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev 0.681

PM7_COSMO_Area_square_ang 277.59

PM7_COSMO_Volue_cubic_ang 292.03

PM7_Electron_Affinity_ev -0.681

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 10.19

PM7_Global_Hardness_ev 5.095

PM7_Global_Softness_ev 0.19627085377821393

PM7_Chemical_Potential_ev -4.414

PM7_Electronigativity_ev 4.414

PM7_Back_Donation_Energy_ev -1.27375

PM7_Electrophilicity_ev 1.9120113837095192

OPENEYE_Name 1-(6-imidazol-1-ylhexyl)imidazole

SMILES c1cn(cn1)CCCCCCn2ccnc2

Canonical_SMILES C(CCn1cncc1)CCCn1cncc1

InChI 1/C12H18N4/c1(3-7-15-9-5-13-11-15)2-4-8-16-10-6-14-12-16/h5-6,9-12H,1-4,7-8H2

InChI_3D 1S/C12H18N4/c1(3-7-15-9-5-13-11-15)2-4-8-16-10-6-14-12-16/h5-6,9-12H,1-4,7-8H2

AuxInfo 1/0/N:7,8,9,10,1,2,11,12,3,4,5,6,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34nCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s7;s7;s8;s9;s10;s1d5;s2d6;s3s5s11;s4s6s12;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;.9907,10.0852,0;-.3065,.9519,0;1.2972,9.1333,0;1.3131,.9519,0;-.3224,9.1333,0;.4961,4.5426,0;.4946,5.5426,0;.4976,3.5426,0;.4931,6.5426,0;.4992,2.5426,0;.4915,7.5426,0;1.0014,0,0;-.0107,10.0852,0;.5007,1.5426,0;.49,8.5426,0;-.2944,-.4041,0;1.2851,10.4893,0;-.7821,1.1062,0;1.7728,8.979,0;1.7888,1.1058,0;-.7981,8.9794,0;.9961,4.5434,0;-.0039,4.5418,0;-.0054,5.5418,0;.9946,5.5434,0;.9976,3.5434,0;-.0024,3.5418,0;-.0069,6.5418,0;.9931,6.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0085,7.5418,0;.9915,7.5434,0;

Duplicates DB06968

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06968.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06968.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06968.sdf

Formula	C₁₂H₁₈N₄
MW	218.3
InChIKey	CHRPUSCNMSNSKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.3402
PSA	35.64
MR	64.092
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.71455
PM7_Total_Energy_ev	-2460.80145
PM7_Electronic_Energy_ev	-15608.31098
PM7_Dipole_Debye	7.30095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	0.681
PM7_COSMO_Area_square_ang	277.59
PM7_COSMO_Volue_cubic_ang	292.03
PM7_Electron_Affinity_ev	-0.681
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	10.19
PM7_Global_Hardness_ev	5.095
PM7_Global_Softness_ev	0.19627085377821393
PM7_Chemical_Potential_ev	-4.414
PM7_Electronigativity_ev	4.414
PM7_Back_Donation_Energy_ev	-1.27375
PM7_Electrophilicity_ev	1.9120113837095192
OPENEYE_Name	1-(6-imidazol-1-ylhexyl)imidazole
SMILES	c1cn(cn1)CCCCCCn2ccnc2
Canonical_SMILES	C(CCn1cncc1)CCCn1cncc1
InChI	1/C12H18N4/c1(3-7-15-9-5-13-11-15)2-4-8-16-10-6-14-12-16/h5-6,9-12H,1-4,7-8H2
InChI_3D	1S/C12H18N4/c1(3-7-15-9-5-13-11-15)2-4-8-16-10-6-14-12-16/h5-6,9-12H,1-4,7-8H2
AuxInfo	1/0/N:7,8,9,10,1,2,11,12,3,4,5,6,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34nCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s7;s7;s8;s9;s10;s1d5;s2d6;s3s5s11;s4s6s12;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;.9907,10.0852,0;-.3065,.9519,0;1.2972,9.1333,0;1.3131,.9519,0;-.3224,9.1333,0;.4961,4.5426,0;.4946,5.5426,0;.4976,3.5426,0;.4931,6.5426,0;.4992,2.5426,0;.4915,7.5426,0;1.0014,0,0;-.0107,10.0852,0;.5007,1.5426,0;.49,8.5426,0;-.2944,-.4041,0;1.2851,10.4893,0;-.7821,1.1062,0;1.7728,8.979,0;1.7888,1.1058,0;-.7981,8.9794,0;.9961,4.5434,0;-.0039,4.5418,0;-.0054,5.5418,0;.9946,5.5434,0;.9976,3.5434,0;-.0024,3.5418,0;-.0069,6.5418,0;.9931,6.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0085,7.5418,0;.9915,7.5434,0;
Duplicates	DB06968
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06968.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06968.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06968.sdf