CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102740_s0_p0 (2861)

Formula C₆H₁₆N₆

MW 172.23

InChIKey HGMDNMBBCKDWTQ-CCYGMVTKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -2.54

logP 1.1146

PSA 123.8

MR 49.1556

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.86819

PM7_Total_Energy_ev -2069.10257

PM7_Electronic_Energy_ev -11311.77513

PM7_Dipole_Debye 0.00743

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev 1.533

PM7_COSMO_Area_square_ang 229.66

PM7_COSMO_Volue_cubic_ang 225.23

PM7_Electron_Affinity_ev -1.533

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 10.61

PM7_Global_Hardness_ev 5.305

PM7_Global_Softness_ev 0.1885014137606032

PM7_Chemical_Potential_ev -3.772

PM7_Electronigativity_ev 3.772

PM7_Back_Donation_Energy_ev -1.32625

PM7_Electrophilicity_ev 1.340997549481621

OPENEYE_Name 1-(4-guanidinobutyl)guanidine

SMILES C(=N)(N)NCCCCNC(=N)N

Canonical_SMILES NC(=N)NCCCCNC(=N)N

InChI 1/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/f/h7,9,11-12H,8,10H2

InChI_3D 1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)

AuxInfo 1/1/N:3,4,5,6,1,2,7,9,8,10,11,12/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/rA:28nCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;w1;w2;s1;s2;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;/rC:;1.5,6.0622,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;1,0,0;2,6.9282,0;-.5,-.866,0;.5,6.0622,0;-.5,.866,0;2,5.1962,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;1.25,.433,0;2.5,6.9282,0;-.25,-1.299,0;-1,-.866,0;.25,6.4952,0;.25,5.6292,0;-1,.866,0;2.5,5.1962,0;

Duplicates CHEMBL102740_s0_p0;CHEMBL1256017_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102740_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102740_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102740_s0_p0.sdf

Formula	C₆H₁₆N₆
MW	172.23
InChIKey	HGMDNMBBCKDWTQ-CCYGMVTKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-2.54
logP	1.1146
PSA	123.8
MR	49.1556
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.86819
PM7_Total_Energy_ev	-2069.10257
PM7_Electronic_Energy_ev	-11311.77513
PM7_Dipole_Debye	0.00743
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	1.533
PM7_COSMO_Area_square_ang	229.66
PM7_COSMO_Volue_cubic_ang	225.23
PM7_Electron_Affinity_ev	-1.533
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	10.61
PM7_Global_Hardness_ev	5.305
PM7_Global_Softness_ev	0.1885014137606032
PM7_Chemical_Potential_ev	-3.772
PM7_Electronigativity_ev	3.772
PM7_Back_Donation_Energy_ev	-1.32625
PM7_Electrophilicity_ev	1.340997549481621
OPENEYE_Name	1-(4-guanidinobutyl)guanidine
SMILES	C(=N)(N)NCCCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCCNC(=N)N
InChI	1/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/f/h7,9,11-12H,8,10H2
InChI_3D	1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)
AuxInfo	1/1/N:3,4,5,6,1,2,7,9,8,10,11,12/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/rA:28nCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;w1;w2;s1;s2;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;/rC:;1.5,6.0622,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;1,0,0;2,6.9282,0;-.5,-.866,0;.5,6.0622,0;-.5,.866,0;2,5.1962,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;1.25,.433,0;2.5,6.9282,0;-.25,-1.299,0;-1,-.866,0;.25,6.4952,0;.25,5.6292,0;-1,.866,0;2.5,5.1962,0;
Duplicates	CHEMBL102740_s0_p0;CHEMBL1256017_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102740_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102740_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102740_s0_p0.sdf