CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105668_s0_p7 (5881)

Formula C₈H₂₀N₄

MW 172.27

InChIKey BVHMSBKWWMXRLG-JTPLWIIZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.78

logP 3.2274

PSA 104.08

MR 55.0916

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 318.00754

PM7_Total_Energy_ev -1983.77874

PM7_Electronic_Energy_ev -11573.42785

PM7_Dipole_Debye 0.004

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -17.371

PM7_LUMO_Energy_ev -6.685

PM7_COSMO_Area_square_ang 245.6

PM7_COSMO_Volue_cubic_ang 245.3

PM7_Electron_Affinity_ev 6.685

PM7_Ionization_Energy_ev 17.371

PM7_Energy_Gap_ev 10.686

PM7_Global_Hardness_ev 5.343

PM7_Global_Softness_ev 0.18716077110237694

PM7_Chemical_Potential_ev -12.028

PM7_Electronigativity_ev 12.028

PM7_Back_Donation_Energy_ev -1.33575

PM7_Electrophilicity_ev 13.538534905483811

OPENEYE_Name (1,8-diamino-8-azaniumylidene-octylidene)ammonium

SMILES C(=[NH2+])(CCCCCCC(=[NH2+])N)N

Canonical_SMILES NC(=[NH2])CCCCCCC(=[NH2])N

InChI 1/C8H18N4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H3,9,10)(H3,11,12)/p+2/fC8H20N4/h9-12H2/q+2

InChI_3D 1S/C8H20N4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6,9-12H2

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:m/rA:32nCCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s9;s10;/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;1.25,-.433,0;-2.5,-6.9282,0;

Duplicates CHEMBL105668_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105668_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105668_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105668_s0_p7.sdf

Formula	C₈H₂₀N₄
MW	172.27
InChIKey	BVHMSBKWWMXRLG-JTPLWIIZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.78
logP	3.2274
PSA	104.08
MR	55.0916
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	318.00754
PM7_Total_Energy_ev	-1983.77874
PM7_Electronic_Energy_ev	-11573.42785
PM7_Dipole_Debye	0.004
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-17.371
PM7_LUMO_Energy_ev	-6.685
PM7_COSMO_Area_square_ang	245.6
PM7_COSMO_Volue_cubic_ang	245.3
PM7_Electron_Affinity_ev	6.685
PM7_Ionization_Energy_ev	17.371
PM7_Energy_Gap_ev	10.686
PM7_Global_Hardness_ev	5.343
PM7_Global_Softness_ev	0.18716077110237694
PM7_Chemical_Potential_ev	-12.028
PM7_Electronigativity_ev	12.028
PM7_Back_Donation_Energy_ev	-1.33575
PM7_Electrophilicity_ev	13.538534905483811
OPENEYE_Name	(1,8-diamino-8-azaniumylidene-octylidene)ammonium
SMILES	C(=[NH2+])(CCCCCCC(=[NH2+])N)N
Canonical_SMILES	NC(=[NH2])CCCCCCC(=[NH2])N
InChI	1/C8H18N4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H3,9,10)(H3,11,12)/p+2/fC8H20N4/h9-12H2/q+2
InChI_3D	1S/C8H20N4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6,9-12H2
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:m/rA:32nCCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s9;s10;/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;1.25,-.433,0;-2.5,-6.9282,0;
Duplicates	CHEMBL105668_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105668_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105668_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105668_s0_p7.sdf