CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101802_p7 (1936)

Formula C₁₁H₃₀N₅

MW 232.39

InChIKey RLZQVFQTHXKQEX-AUEWABORNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 46

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 13

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 -0.53

logP 0.0205

PSA 120.14

MR 73.078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 535.53472

PM7_Total_Energy_ev -2663.45653

PM7_Electronic_Energy_ev -17662.79929

PM7_Dipole_Debye 17.77328

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -17.682

PM7_LUMO_Energy_ev -7.916

PM7_COSMO_Area_square_ang 334.39

PM7_COSMO_Volue_cubic_ang 334.37

PM7_Electron_Affinity_ev 7.916

PM7_Ionization_Energy_ev 17.682

PM7_Energy_Gap_ev 9.766

PM7_Global_Hardness_ev 4.883

PM7_Global_Softness_ev 0.2047921359819783

PM7_Chemical_Potential_ev -12.799

PM7_Electronigativity_ev 12.799

PM7_Back_Donation_Energy_ev -1.22075

PM7_Electrophilicity_ev 16.77395054269916

OPENEYE_Name 5-azaniumylpentyl-[5-(diaminomethyleneammonio)pentyl]ammonium

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

Canonical_SMILES [NH3+]CCCCC[NH2+]CCCCC[NH]=C(N)N

InChI 1/C11H27N5/c12-7-3-1-4-8-15-9-5-2-6-10-16-11(13)14/h15H,1-10,12H2,(H4,13,14,16)/p+3/fC11H30N5/h12,15-16H,13-14H2/q+3

InChI_3D 1S/C11H28N5/c12-7-3-1-4-8-15-9-5-2-6-10-16-11(13)14/h15-16H,1-10,12-14H2/p+2

AuxInfo 1/1/N:3,2,6,7,5,4,9,11,10,8,1,15,13,14,16,12/E:(13,14)/F:m/E:m/rA:46nCCCCCCCCCCCN+NNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s4;s6;s5;s7;d1s8;s1;s1;s9;s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s12;s15;s16;/rC:;2.5,2.5981,0;5.5,7.7942,0;2,1.7321,0;3,3.4641,0;6,8.6603,0;5,6.9282,0;1.5,.866,0;6.5,9.5263,0;3.5,4.3301,0;4.5,6.0622,0;1,0,0;-.5,-.866,0;-.5,.866,0;7,10.3923,0;4,5.1962,0;2.067,2.8481,0;2.933,2.3481,0;5.067,8.0442,0;5.933,7.5442,0;2.433,1.4821,0;1.567,1.9821,0;3.433,3.2141,0;2.567,3.7141,0;6.433,8.4103,0;5.567,8.9103,0;4.567,7.1782,0;5.433,6.6782,0;1.933,.616,0;1.067,1.116,0;6.933,9.2763,0;6.067,9.7763,0;3.933,4.0801,0;3.067,4.5801,0;4.067,6.3122,0;4.933,5.8122,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;7.433,10.1423,0;6.567,10.6423,0;4.433,4.9462,0;1.25,-.433,0;7.25,10.8253,0;3.567,5.4462,0;

Duplicates CHEMBL101802_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101802_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101802_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101802_p7.sdf

Formula	C₁₁H₃₀N₅
MW	232.39
InChIKey	RLZQVFQTHXKQEX-AUEWABORNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	46
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	13
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	-0.53
logP	0.0205
PSA	120.14
MR	73.078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	535.53472
PM7_Total_Energy_ev	-2663.45653
PM7_Electronic_Energy_ev	-17662.79929
PM7_Dipole_Debye	17.77328
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-17.682
PM7_LUMO_Energy_ev	-7.916
PM7_COSMO_Area_square_ang	334.39
PM7_COSMO_Volue_cubic_ang	334.37
PM7_Electron_Affinity_ev	7.916
PM7_Ionization_Energy_ev	17.682
PM7_Energy_Gap_ev	9.766
PM7_Global_Hardness_ev	4.883
PM7_Global_Softness_ev	0.2047921359819783
PM7_Chemical_Potential_ev	-12.799
PM7_Electronigativity_ev	12.799
PM7_Back_Donation_Energy_ev	-1.22075
PM7_Electrophilicity_ev	16.77395054269916
OPENEYE_Name	5-azaniumylpentyl-[5-(diaminomethyleneammonio)pentyl]ammonium
SMILES	C(=[NH+]CCCCC[NH2+]CCCCC[NH3+])(N)N
Canonical_SMILES	[NH3+]CCCCC[NH2+]CCCCC[NH]=C(N)N
InChI	1/C11H27N5/c12-7-3-1-4-8-15-9-5-2-6-10-16-11(13)14/h15H,1-10,12H2,(H4,13,14,16)/p+3/fC11H30N5/h12,15-16H,13-14H2/q+3
InChI_3D	1S/C11H28N5/c12-7-3-1-4-8-15-9-5-2-6-10-16-11(13)14/h15-16H,1-10,12-14H2/p+2
AuxInfo	1/1/N:3,2,6,7,5,4,9,11,10,8,1,15,13,14,16,12/E:(13,14)/F:m/E:m/rA:46nCCCCCCCCCCCN+NNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s4;s6;s5;s7;d1s8;s1;s1;s9;s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s12;s15;s16;/rC:;2.5,2.5981,0;5.5,7.7942,0;2,1.7321,0;3,3.4641,0;6,8.6603,0;5,6.9282,0;1.5,.866,0;6.5,9.5263,0;3.5,4.3301,0;4.5,6.0622,0;1,0,0;-.5,-.866,0;-.5,.866,0;7,10.3923,0;4,5.1962,0;2.067,2.8481,0;2.933,2.3481,0;5.067,8.0442,0;5.933,7.5442,0;2.433,1.4821,0;1.567,1.9821,0;3.433,3.2141,0;2.567,3.7141,0;6.433,8.4103,0;5.567,8.9103,0;4.567,7.1782,0;5.433,6.6782,0;1.933,.616,0;1.067,1.116,0;6.933,9.2763,0;6.067,9.7763,0;3.933,4.0801,0;3.067,4.5801,0;4.067,6.3122,0;4.933,5.8122,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;7.433,10.1423,0;6.567,10.6423,0;4.433,4.9462,0;1.25,-.433,0;7.25,10.8253,0;3.567,5.4462,0;
Duplicates	CHEMBL101802_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101802_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101802_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101802_p7.sdf