CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103266_p7 (3369)

Formula C₁₃H₃₄N₅

MW 260.45

InChIKey XEWLLGLBQLDING-BTOSPPHZNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 52

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 0.8007

PSA 120.14

MR 82.692

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 509.56132

PM7_Total_Energy_ev -2964.0708

PM7_Electronic_Energy_ev -20561.9885

PM7_Dipole_Debye 18.13077

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -17.263

PM7_LUMO_Energy_ev -7.353

PM7_COSMO_Area_square_ang 374.24

PM7_COSMO_Volue_cubic_ang 375.86

PM7_Electron_Affinity_ev 7.353

PM7_Ionization_Energy_ev 17.263

PM7_Energy_Gap_ev 9.91

PM7_Global_Hardness_ev 4.955

PM7_Global_Softness_ev 0.20181634712411706

PM7_Chemical_Potential_ev -12.308

PM7_Electronigativity_ev 12.308

PM7_Back_Donation_Energy_ev -1.23875

PM7_Electrophilicity_ev 15.286262764883956

OPENEYE_Name 6-azaniumylhexyl-[6-(diaminomethyleneammonio)hexyl]ammonium

SMILES C(=[NH+]CCCCCC[NH2+]CCCCCC[NH3+])(N)N

Canonical_SMILES [NH3+]CCCCCC[NH2+]CCCCCC[NH]=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)/p+3/fC13H34N5/h14,17-18H,15-16H2/q+3

InChI_3D 1S/C13H32N5/c14-9-5-1-2-6-10-17-11-7-3-4-8-12-18-13(15)16/h17-18H,1-12,14-16H2/p+2

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:52nCCCCCCCCCCCCCN+NNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s14;s17;s18;/rC:;2.5,2.5981,0;3,3.4641,0;6.5,9.5263,0;6,8.6603,0;2,1.7321,0;7,10.3923,0;3.5,4.3301,0;5.5,7.7942,0;1.5,.866,0;7.5,11.2583,0;4,5.1962,0;5,6.9282,0;1,0,0;-.5,-.866,0;-.5,.866,0;8,12.1244,0;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;6.067,9.7763,0;6.933,9.2763,0;6.433,8.4103,0;5.567,8.9103,0;2.433,1.4821,0;1.567,1.9821,0;6.567,10.6423,0;7.433,10.1423,0;3.067,4.5801,0;3.933,4.0801,0;5.933,7.5442,0;5.067,8.0442,0;1.933,.616,0;1.067,1.116,0;7.067,11.5083,0;7.933,11.0083,0;3.567,5.4462,0;4.433,4.9462,0;5.433,6.6782,0;4.567,7.1782,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;7.567,12.3744,0;8.433,11.8744,0;4.067,6.3122,0;1.25,-.433,0;8.25,12.5574,0;4.933,5.8122,0;

Duplicates CHEMBL103266_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103266_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103266_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103266_p7.sdf

Formula	C₁₃H₃₄N₅
MW	260.45
InChIKey	XEWLLGLBQLDING-BTOSPPHZNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	52
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	0.8007
PSA	120.14
MR	82.692
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	509.56132
PM7_Total_Energy_ev	-2964.0708
PM7_Electronic_Energy_ev	-20561.9885
PM7_Dipole_Debye	18.13077
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-17.263
PM7_LUMO_Energy_ev	-7.353
PM7_COSMO_Area_square_ang	374.24
PM7_COSMO_Volue_cubic_ang	375.86
PM7_Electron_Affinity_ev	7.353
PM7_Ionization_Energy_ev	17.263
PM7_Energy_Gap_ev	9.91
PM7_Global_Hardness_ev	4.955
PM7_Global_Softness_ev	0.20181634712411706
PM7_Chemical_Potential_ev	-12.308
PM7_Electronigativity_ev	12.308
PM7_Back_Donation_Energy_ev	-1.23875
PM7_Electrophilicity_ev	15.286262764883956
OPENEYE_Name	6-azaniumylhexyl-[6-(diaminomethyleneammonio)hexyl]ammonium
SMILES	C(=[NH+]CCCCCC[NH2+]CCCCCC[NH3+])(N)N
Canonical_SMILES	[NH3+]CCCCCC[NH2+]CCCCCC[NH]=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)/p+3/fC13H34N5/h14,17-18H,15-16H2/q+3
InChI_3D	1S/C13H32N5/c14-9-5-1-2-6-10-17-11-7-3-4-8-12-18-13(15)16/h17-18H,1-12,14-16H2/p+2
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:52nCCCCCCCCCCCCCN+NNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s14;s17;s18;/rC:;2.5,2.5981,0;3,3.4641,0;6.5,9.5263,0;6,8.6603,0;2,1.7321,0;7,10.3923,0;3.5,4.3301,0;5.5,7.7942,0;1.5,.866,0;7.5,11.2583,0;4,5.1962,0;5,6.9282,0;1,0,0;-.5,-.866,0;-.5,.866,0;8,12.1244,0;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;6.067,9.7763,0;6.933,9.2763,0;6.433,8.4103,0;5.567,8.9103,0;2.433,1.4821,0;1.567,1.9821,0;6.567,10.6423,0;7.433,10.1423,0;3.067,4.5801,0;3.933,4.0801,0;5.933,7.5442,0;5.067,8.0442,0;1.933,.616,0;1.067,1.116,0;7.067,11.5083,0;7.933,11.0083,0;3.567,5.4462,0;4.433,4.9462,0;5.433,6.6782,0;4.567,7.1782,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;7.567,12.3744,0;8.433,11.8744,0;4.067,6.3122,0;1.25,-.433,0;8.25,12.5574,0;4.933,5.8122,0;
Duplicates	CHEMBL103266_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103266_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103266_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103266_p7.sdf