CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101802_p0 (1935)

Formula C₁₁H₂₇N₅

MW 229.37

InChIKey RLZQVFQTHXKQEX-AONCVQJMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 13

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 -0.53

logP 2.6405

PSA 102.45

MR 69.5999

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.71095

PM7_Total_Energy_ev -2646.73725

PM7_Electronic_Energy_ev -16889.0108

PM7_Dipole_Debye 5.51605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev 1.906

PM7_COSMO_Area_square_ang 324.03

PM7_COSMO_Volue_cubic_ang 322.98

PM7_Electron_Affinity_ev -1.906

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 10.659

PM7_Global_Hardness_ev 5.3295

PM7_Global_Softness_ev 0.18763486255746317

PM7_Chemical_Potential_ev -3.4235

PM7_Electronigativity_ev 3.4235

PM7_Back_Donation_Energy_ev -1.332375

PM7_Electrophilicity_ev 1.0995733417769022

OPENEYE_Name 2-[5-(5-aminopentylamino)pentyl]guanidine

SMILES C(=NCCCCCNCCCCCN)(N)N

Canonical_SMILES NCCCCCNCCCCCN=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)/f/h13-14H2

InChI_3D 1S/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)

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:43nCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;2.5,2.5981,0;2.5,7.7942,0;2,1.7321,0;3,3.4641,0;2,8.6603,0;3,6.9282,0;1.5,.866,0;1.5,9.5263,0;3.5,4.3301,0;3.5,6.0622,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,10.3923,0;4,5.1962,0;2.067,2.8481,0;2.933,2.3481,0;2.933,8.0442,0;2.067,7.5442,0;2.433,1.4821,0;1.567,1.9821,0;2.567,3.7141,0;3.433,3.2141,0;1.567,8.4103,0;2.433,8.9103,0;3.433,7.1782,0;2.567,6.6782,0;1.933,.616,0;1.067,1.116,0;1.067,9.2763,0;1.933,9.7763,0;3.067,4.5801,0;3.933,4.0801,0;3.933,6.3122,0;3.067,5.8122,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;.5,10.3923,0;1.25,10.8253,0;4.5,5.1962,0;

Duplicates CHEMBL101802_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101802_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101802_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101802_p0.sdf

Formula	C₁₁H₂₇N₅
MW	229.37
InChIKey	RLZQVFQTHXKQEX-AONCVQJMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	13
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	-0.53
logP	2.6405
PSA	102.45
MR	69.5999
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.71095
PM7_Total_Energy_ev	-2646.73725
PM7_Electronic_Energy_ev	-16889.0108
PM7_Dipole_Debye	5.51605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	1.906
PM7_COSMO_Area_square_ang	324.03
PM7_COSMO_Volue_cubic_ang	322.98
PM7_Electron_Affinity_ev	-1.906
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	10.659
PM7_Global_Hardness_ev	5.3295
PM7_Global_Softness_ev	0.18763486255746317
PM7_Chemical_Potential_ev	-3.4235
PM7_Electronigativity_ev	3.4235
PM7_Back_Donation_Energy_ev	-1.332375
PM7_Electrophilicity_ev	1.0995733417769022
OPENEYE_Name	2-[5-(5-aminopentylamino)pentyl]guanidine
SMILES	C(=NCCCCCNCCCCCN)(N)N
Canonical_SMILES	NCCCCCNCCCCCN=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)/f/h13-14H2
InChI_3D	1S/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)
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:43nCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;2.5,2.5981,0;2.5,7.7942,0;2,1.7321,0;3,3.4641,0;2,8.6603,0;3,6.9282,0;1.5,.866,0;1.5,9.5263,0;3.5,4.3301,0;3.5,6.0622,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,10.3923,0;4,5.1962,0;2.067,2.8481,0;2.933,2.3481,0;2.933,8.0442,0;2.067,7.5442,0;2.433,1.4821,0;1.567,1.9821,0;2.567,3.7141,0;3.433,3.2141,0;1.567,8.4103,0;2.433,8.9103,0;3.433,7.1782,0;2.567,6.6782,0;1.933,.616,0;1.067,1.116,0;1.067,9.2763,0;1.933,9.7763,0;3.067,4.5801,0;3.933,4.0801,0;3.933,6.3122,0;3.067,5.8122,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;.5,10.3923,0;1.25,10.8253,0;4.5,5.1962,0;
Duplicates	CHEMBL101802_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101802_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101802_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101802_p0.sdf