CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102800_s0_p0 (2914)

Formula C₁₀H₂₂N₄

MW 198.31

InChIKey ICPKZJZCIILKLV-LPLKLQQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 8

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 0.2

logP 3.5792

PSA 99.74

MR 62.7802

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.82399

PM7_Total_Energy_ev -2270.44603

PM7_Electronic_Energy_ev -13698.57081

PM7_Dipole_Debye 3.23482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev 1.34

PM7_COSMO_Area_square_ang 281.59

PM7_COSMO_Volue_cubic_ang 286.12

PM7_Electron_Affinity_ev -1.34

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 10.636

PM7_Global_Hardness_ev 5.318

PM7_Global_Softness_ev 0.188040616773223

PM7_Chemical_Potential_ev -3.978

PM7_Electronigativity_ev 3.978

PM7_Back_Donation_Energy_ev -1.3295

PM7_Electrophilicity_ev 1.4878228657389996

OPENEYE_Name decanediamidine

SMILES C(=N)(CCCCCCCCC(=N)N)N

Canonical_SMILES NC(=N)CCCCCCCCC(=N)N

InChI 1/C10H22N4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H3,11,12)(H3,13,14)/f/h11,13H,12,14H2

InChI_3D 1S/C10H22N4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H3,11,12)(H3,13,14)

AuxInfo 1/1/N:9,10,7,8,5,6,3,4,1,2,11,13,12,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/rA:36nCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;w1;w2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-5.5,-7.7942,0;-.5,.866,0;-4,-8.6603,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;1.25,.433,0;-5.75,-8.2272,0;-.25,1.299,0;-1,.866,0;-3.5,-8.6603,0;-4.25,-9.0933,0;

Duplicates CHEMBL102800_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102800_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102800_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102800_s0_p0.sdf

Formula	C₁₀H₂₂N₄
MW	198.31
InChIKey	ICPKZJZCIILKLV-LPLKLQQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	8
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	0.2
logP	3.5792
PSA	99.74
MR	62.7802
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.82399
PM7_Total_Energy_ev	-2270.44603
PM7_Electronic_Energy_ev	-13698.57081
PM7_Dipole_Debye	3.23482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	1.34
PM7_COSMO_Area_square_ang	281.59
PM7_COSMO_Volue_cubic_ang	286.12
PM7_Electron_Affinity_ev	-1.34
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	10.636
PM7_Global_Hardness_ev	5.318
PM7_Global_Softness_ev	0.188040616773223
PM7_Chemical_Potential_ev	-3.978
PM7_Electronigativity_ev	3.978
PM7_Back_Donation_Energy_ev	-1.3295
PM7_Electrophilicity_ev	1.4878228657389996
OPENEYE_Name	decanediamidine
SMILES	C(=N)(CCCCCCCCC(=N)N)N
Canonical_SMILES	NC(=N)CCCCCCCCC(=N)N
InChI	1/C10H22N4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H3,11,12)(H3,13,14)/f/h11,13H,12,14H2
InChI_3D	1S/C10H22N4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H3,11,12)(H3,13,14)
AuxInfo	1/1/N:9,10,7,8,5,6,3,4,1,2,11,13,12,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/rA:36nCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;w1;w2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-5.5,-7.7942,0;-.5,.866,0;-4,-8.6603,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;1.25,.433,0;-5.75,-8.2272,0;-.25,1.299,0;-1,.866,0;-3.5,-8.6603,0;-4.25,-9.0933,0;
Duplicates	CHEMBL102800_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102800_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102800_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102800_s0_p0.sdf