CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103266_p0 (3368)

Formula C₁₃H₃₁N₅

MW 257.42

InChIKey XEWLLGLBQLDING-CLRGVMNRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 3.4207

PSA 102.45

MR 79.2139

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.70994

PM7_Total_Energy_ev -2946.65906

PM7_Electronic_Energy_ev -19751.16973

PM7_Dipole_Debye 4.88821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev 1.915

PM7_COSMO_Area_square_ang 364.38

PM7_COSMO_Volue_cubic_ang 366.64

PM7_Electron_Affinity_ev -1.915

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 10.66

PM7_Global_Hardness_ev 5.33

PM7_Global_Softness_ev 0.18761726078799248

PM7_Chemical_Potential_ev -3.415

PM7_Electronigativity_ev 3.415

PM7_Back_Donation_Energy_ev -1.3325

PM7_Electrophilicity_ev 1.094017354596623

OPENEYE_Name 2-[6-(6-aminohexylamino)hexyl]guanidine

SMILES C(=NCCCCCCNCCCCCCN)(N)N

Canonical_SMILES NCCCCCCNCCCCCCN=C(N)N

InChI 1/C13H31N5/c14-9-5-1-2-6-10-17-11-7-3-4-8-12-18-13(15)16/h17H,1-12,14H2,(H4,15,16,18)/f/h15-16H2

InChI_3D 1S/C13H31N5/c14-9-5-1-2-6-10-17-11-7-3-4-8-12-18-13(15)16/h17H,1-12,14H2,(H4,15,16,18)

AuxInfo 1/1/N:4,5,3,2,7,9,8,6,11,13,12,10,1,17,15,16,18,14/E:(15,16)/F:m/E:m/rA:49nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s4;s3;s5;s6;s7;s8;s9;d1s10;s1;s1;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;/rC:;2.5,2.5981,0;3,3.4641,0;2.5,9.5263,0;3,8.6603,0;2,1.7321,0;2,10.3923,0;3.5,4.3301,0;3.5,7.7942,0;1.5,.866,0;1.5,11.2583,0;4,5.1962,0;4,6.9282,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,12.1244,0;4.5,6.0622,0;2.933,2.3481,0;2.067,2.8481,0;2.567,3.7141,0;3.433,3.2141,0;2.067,9.2763,0;2.933,9.7763,0;3.433,8.9103,0;2.567,8.4103,0;2.433,1.4821,0;1.567,1.9821,0;1.567,10.1423,0;2.433,10.6423,0;3.067,4.5801,0;3.933,4.0801,0;3.933,8.0442,0;3.067,7.5442,0;1.933,.616,0;1.067,1.116,0;1.067,11.0083,0;1.933,11.5083,0;3.567,5.4462,0;4.433,4.9462,0;4.433,7.1782,0;3.567,6.6782,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;.5,12.1244,0;1.25,12.5574,0;5,6.0622,0;

Duplicates CHEMBL103266_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103266_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103266_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103266_p0.sdf

Formula	C₁₃H₃₁N₅
MW	257.42
InChIKey	XEWLLGLBQLDING-CLRGVMNRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	3.4207
PSA	102.45
MR	79.2139
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.70994
PM7_Total_Energy_ev	-2946.65906
PM7_Electronic_Energy_ev	-19751.16973
PM7_Dipole_Debye	4.88821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	1.915
PM7_COSMO_Area_square_ang	364.38
PM7_COSMO_Volue_cubic_ang	366.64
PM7_Electron_Affinity_ev	-1.915
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	10.66
PM7_Global_Hardness_ev	5.33
PM7_Global_Softness_ev	0.18761726078799248
PM7_Chemical_Potential_ev	-3.415
PM7_Electronigativity_ev	3.415
PM7_Back_Donation_Energy_ev	-1.3325
PM7_Electrophilicity_ev	1.094017354596623
OPENEYE_Name	2-[6-(6-aminohexylamino)hexyl]guanidine
SMILES	C(=NCCCCCCNCCCCCCN)(N)N
Canonical_SMILES	NCCCCCCNCCCCCCN=C(N)N
InChI	1/C13H31N5/c14-9-5-1-2-6-10-17-11-7-3-4-8-12-18-13(15)16/h17H,1-12,14H2,(H4,15,16,18)/f/h15-16H2
InChI_3D	1S/C13H31N5/c14-9-5-1-2-6-10-17-11-7-3-4-8-12-18-13(15)16/h17H,1-12,14H2,(H4,15,16,18)
AuxInfo	1/1/N:4,5,3,2,7,9,8,6,11,13,12,10,1,17,15,16,18,14/E:(15,16)/F:m/E:m/rA:49nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s4;s3;s5;s6;s7;s8;s9;d1s10;s1;s1;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;/rC:;2.5,2.5981,0;3,3.4641,0;2.5,9.5263,0;3,8.6603,0;2,1.7321,0;2,10.3923,0;3.5,4.3301,0;3.5,7.7942,0;1.5,.866,0;1.5,11.2583,0;4,5.1962,0;4,6.9282,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,12.1244,0;4.5,6.0622,0;2.933,2.3481,0;2.067,2.8481,0;2.567,3.7141,0;3.433,3.2141,0;2.067,9.2763,0;2.933,9.7763,0;3.433,8.9103,0;2.567,8.4103,0;2.433,1.4821,0;1.567,1.9821,0;1.567,10.1423,0;2.433,10.6423,0;3.067,4.5801,0;3.933,4.0801,0;3.933,8.0442,0;3.067,7.5442,0;1.933,.616,0;1.067,1.116,0;1.067,11.0083,0;1.933,11.5083,0;3.567,5.4462,0;4.433,4.9462,0;4.433,7.1782,0;3.567,6.6782,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;.5,12.1244,0;1.25,12.5574,0;5,6.0622,0;
Duplicates	CHEMBL103266_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103266_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103266_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103266_p0.sdf