CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105668_s0_p0 (5880)

Formula C₈H₁₈N₄

MW 170.26

InChIKey BVHMSBKWWMXRLG-KFHILBMXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.78

logP 2.799

PSA 99.74

MR 53.1662

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.17137

PM7_Total_Energy_ev -1970.52434

PM7_Electronic_Energy_ev -11069.62856

PM7_Dipole_Debye 3.20919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev 1.306

PM7_COSMO_Area_square_ang 241.03

PM7_COSMO_Volue_cubic_ang 241.67

PM7_Electron_Affinity_ev -1.306

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 10.62

PM7_Global_Hardness_ev 5.31

PM7_Global_Softness_ev 0.18832391713747645

PM7_Chemical_Potential_ev -4.004

PM7_Electronigativity_ev 4.004

PM7_Back_Donation_Energy_ev -1.3275

PM7_Electrophilicity_ev 1.5096060263653484

OPENEYE_Name octanediamidine

SMILES C(=N)(CCCCCCC(=N)N)N

Canonical_SMILES NC(=N)CCCCCCC(=N)N

InChI 1/C8H18N4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H3,9,10)(H3,11,12)/f/h9,11H,10,12H2

InChI_3D 1S/C8H18N4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H3,9,10)(H3,11,12)

AuxInfo 1/1/N:7,8,5,6,3,4,1,2,9,11,10,12/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)(7,8)(9,11)(10,12)/rA:30nCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;w1;w2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;/rC:;-3.5,-6.0622,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-3,-6.9282,0;-.5,.866,0;-4.5,-6.0622,0;-.067,-1.116,0;-.933,-.616,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;1.25,.433,0;-3.25,-7.3612,0;-.25,1.299,0;-1,.866,0;-4.75,-5.6292,0;-4.75,-6.4952,0;

Duplicates CHEMBL105668_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105668_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105668_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105668_s0_p0.sdf

Formula	C₈H₁₈N₄
MW	170.26
InChIKey	BVHMSBKWWMXRLG-KFHILBMXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.78
logP	2.799
PSA	99.74
MR	53.1662
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.17137
PM7_Total_Energy_ev	-1970.52434
PM7_Electronic_Energy_ev	-11069.62856
PM7_Dipole_Debye	3.20919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	1.306
PM7_COSMO_Area_square_ang	241.03
PM7_COSMO_Volue_cubic_ang	241.67
PM7_Electron_Affinity_ev	-1.306
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	10.62
PM7_Global_Hardness_ev	5.31
PM7_Global_Softness_ev	0.18832391713747645
PM7_Chemical_Potential_ev	-4.004
PM7_Electronigativity_ev	4.004
PM7_Back_Donation_Energy_ev	-1.3275
PM7_Electrophilicity_ev	1.5096060263653484
OPENEYE_Name	octanediamidine
SMILES	C(=N)(CCCCCCC(=N)N)N
Canonical_SMILES	NC(=N)CCCCCCC(=N)N
InChI	1/C8H18N4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H3,9,10)(H3,11,12)/f/h9,11H,10,12H2
InChI_3D	1S/C8H18N4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H3,9,10)(H3,11,12)
AuxInfo	1/1/N:7,8,5,6,3,4,1,2,9,11,10,12/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)(7,8)(9,11)(10,12)/rA:30nCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;w1;w2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;/rC:;-3.5,-6.0622,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-3,-6.9282,0;-.5,.866,0;-4.5,-6.0622,0;-.067,-1.116,0;-.933,-.616,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;1.25,.433,0;-3.25,-7.3612,0;-.25,1.299,0;-1,.866,0;-4.75,-5.6292,0;-4.75,-6.4952,0;
Duplicates	CHEMBL105668_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105668_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105668_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105668_s0_p0.sdf