CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103023_s0_p0 (3132)

Formula C₁₂H₂₆N₄

MW 226.36

InChIKey IJJOXGOHGUOKBS-VXBDPSAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 10

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 1.19

logP 4.3594

PSA 99.74

MR 72.3942

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.84271

PM7_Total_Energy_ev -2570.36871

PM7_Electronic_Energy_ev -16442.29277

PM7_Dipole_Debye 3.24196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev 1.358

PM7_COSMO_Area_square_ang 321.56

PM7_COSMO_Volue_cubic_ang 330.15

PM7_Electron_Affinity_ev -1.358

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 10.644

PM7_Global_Hardness_ev 5.322

PM7_Global_Softness_ev 0.18789928598271327

PM7_Chemical_Potential_ev -3.964

PM7_Electronigativity_ev 3.964

PM7_Back_Donation_Energy_ev -1.3305

PM7_Electrophilicity_ev 1.4762585494175122

OPENEYE_Name dodecanediamidine

SMILES C(=N)(CCCCCCCCCCC(=N)N)N

Canonical_SMILES NC(=N)CCCCCCCCCCC(=N)N

InChI 1/C12H26N4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H3,13,14)(H3,15,16)/f/h13,15H,14,16H2

InChI_3D 1S/C12H26N4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H3,13,14)(H3,15,16)

AuxInfo 1/1/N:11,12,9,10,7,8,5,6,3,4,1,2,13,15,14,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/rA:42nCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;w1;w2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-6.5,-9.5263,0;-.5,.866,0;-5,-10.3923,0;-.067,-1.116,0;-.933,-.616,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;1.25,.433,0;-6.75,-9.9593,0;-.25,1.299,0;-1,.866,0;-4.5,-10.3923,0;-5.25,-10.8253,0;

Duplicates CHEMBL103023_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103023_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103023_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103023_s0_p0.sdf

Formula	C₁₂H₂₆N₄
MW	226.36
InChIKey	IJJOXGOHGUOKBS-VXBDPSAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	10
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	1.19
logP	4.3594
PSA	99.74
MR	72.3942
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.84271
PM7_Total_Energy_ev	-2570.36871
PM7_Electronic_Energy_ev	-16442.29277
PM7_Dipole_Debye	3.24196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	1.358
PM7_COSMO_Area_square_ang	321.56
PM7_COSMO_Volue_cubic_ang	330.15
PM7_Electron_Affinity_ev	-1.358
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	10.644
PM7_Global_Hardness_ev	5.322
PM7_Global_Softness_ev	0.18789928598271327
PM7_Chemical_Potential_ev	-3.964
PM7_Electronigativity_ev	3.964
PM7_Back_Donation_Energy_ev	-1.3305
PM7_Electrophilicity_ev	1.4762585494175122
OPENEYE_Name	dodecanediamidine
SMILES	C(=N)(CCCCCCCCCCC(=N)N)N
Canonical_SMILES	NC(=N)CCCCCCCCCCC(=N)N
InChI	1/C12H26N4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H3,13,14)(H3,15,16)/f/h13,15H,14,16H2
InChI_3D	1S/C12H26N4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H3,13,14)(H3,15,16)
AuxInfo	1/1/N:11,12,9,10,7,8,5,6,3,4,1,2,13,15,14,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/rA:42nCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;w1;w2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-6.5,-9.5263,0;-.5,.866,0;-5,-10.3923,0;-.067,-1.116,0;-.933,-.616,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;1.25,.433,0;-6.75,-9.9593,0;-.25,1.299,0;-1,.866,0;-4.5,-10.3923,0;-5.25,-10.8253,0;
Duplicates	CHEMBL103023_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103023_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103023_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103023_s0_p0.sdf