CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103613_p0 (3722)

Formula C₉H₂₃N₅

MW 201.31

InChIKey UWMSMUFMGYNQGW-LLDOCCBONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 11

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 -1.52

logP 1.8603

PSA 102.45

MR 59.9859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.05331

PM7_Total_Energy_ev -2346.77416

PM7_Electronic_Energy_ev -14311.25144

PM7_Dipole_Debye 4.73664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev 1.907

PM7_COSMO_Area_square_ang 282.58

PM7_COSMO_Volue_cubic_ang 279.62

PM7_Electron_Affinity_ev -1.907

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 10.656

PM7_Global_Hardness_ev 5.328

PM7_Global_Softness_ev 0.18768768768768768

PM7_Chemical_Potential_ev -3.421

PM7_Electronigativity_ev 3.421

PM7_Back_Donation_Energy_ev -1.332

PM7_Electrophilicity_ev 1.0982771208708708

OPENEYE_Name 2-[4-(4-aminobutylamino)butyl]guanidine

SMILES C(=NCCCCNCCCCN)(N)N

Canonical_SMILES NCCCCNCCCCN=C(N)N

InChI 1/C9H23N5/c10-5-1-2-6-13-7-3-4-8-14-9(11)12/h13H,1-8,10H2,(H4,11,12,14)/f/h11-12H2

InChI_3D 1S/C9H23N5/c10-5-1-2-6-13-7-3-4-8-14-9(11)12/h13H,1-8,10H2,(H4,11,12,14)

AuxInfo 1/1/N:4,5,3,2,7,9,8,6,1,13,11,12,14,10/E:(11,12)/F:m/E:m/rA:37nCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s4;s3;s5;d1s6;s1;s1;s7;s8s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;/rC:;2,1.7321,0;2.5,2.5981,0;2,6.9282,0;2.5,6.0622,0;1.5,.866,0;1.5,7.7942,0;3,3.4641,0;3,5.1962,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,8.6603,0;3.5,4.3301,0;2.433,1.4821,0;1.567,1.9821,0;2.067,2.8481,0;2.933,2.3481,0;1.567,6.6782,0;2.433,7.1782,0;2.933,6.3122,0;2.067,5.8122,0;1.933,.616,0;1.067,1.116,0;1.067,7.5442,0;1.933,8.0442,0;2.567,3.7141,0;3.433,3.2141,0;3.433,5.4462,0;2.567,4.9462,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;.5,8.6603,0;1.25,9.0933,0;4,4.3301,0;

Duplicates CHEMBL103613_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103613_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103613_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103613_p0.sdf

Formula	C₉H₂₃N₅
MW	201.31
InChIKey	UWMSMUFMGYNQGW-LLDOCCBONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	11
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	-1.52
logP	1.8603
PSA	102.45
MR	59.9859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.05331
PM7_Total_Energy_ev	-2346.77416
PM7_Electronic_Energy_ev	-14311.25144
PM7_Dipole_Debye	4.73664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	1.907
PM7_COSMO_Area_square_ang	282.58
PM7_COSMO_Volue_cubic_ang	279.62
PM7_Electron_Affinity_ev	-1.907
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	10.656
PM7_Global_Hardness_ev	5.328
PM7_Global_Softness_ev	0.18768768768768768
PM7_Chemical_Potential_ev	-3.421
PM7_Electronigativity_ev	3.421
PM7_Back_Donation_Energy_ev	-1.332
PM7_Electrophilicity_ev	1.0982771208708708
OPENEYE_Name	2-[4-(4-aminobutylamino)butyl]guanidine
SMILES	C(=NCCCCNCCCCN)(N)N
Canonical_SMILES	NCCCCNCCCCN=C(N)N
InChI	1/C9H23N5/c10-5-1-2-6-13-7-3-4-8-14-9(11)12/h13H,1-8,10H2,(H4,11,12,14)/f/h11-12H2
InChI_3D	1S/C9H23N5/c10-5-1-2-6-13-7-3-4-8-14-9(11)12/h13H,1-8,10H2,(H4,11,12,14)
AuxInfo	1/1/N:4,5,3,2,7,9,8,6,1,13,11,12,14,10/E:(11,12)/F:m/E:m/rA:37nCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s4;s3;s5;d1s6;s1;s1;s7;s8s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;/rC:;2,1.7321,0;2.5,2.5981,0;2,6.9282,0;2.5,6.0622,0;1.5,.866,0;1.5,7.7942,0;3,3.4641,0;3,5.1962,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,8.6603,0;3.5,4.3301,0;2.433,1.4821,0;1.567,1.9821,0;2.067,2.8481,0;2.933,2.3481,0;1.567,6.6782,0;2.433,7.1782,0;2.933,6.3122,0;2.067,5.8122,0;1.933,.616,0;1.067,1.116,0;1.067,7.5442,0;1.933,8.0442,0;2.567,3.7141,0;3.433,3.2141,0;3.433,5.4462,0;2.567,4.9462,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;.5,8.6603,0;1.25,9.0933,0;4,4.3301,0;
Duplicates	CHEMBL103613_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103613_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103613_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103613_p0.sdf