CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103897_p0 (4016)

Formula C₇H₁₈N₄

MW 158.25

InChIKey YCFMDZYUHFANML-IUIWLCSJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.13

logP 1.8798

PSA 90.42

MR 47.5702

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.38963

PM7_Total_Energy_ev -1847.60245

PM7_Electronic_Energy_ev -10102.77386

PM7_Dipole_Debye 3.5956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev 1.913

PM7_COSMO_Area_square_ang 227.79

PM7_COSMO_Volue_cubic_ang 221.1

PM7_Electron_Affinity_ev -1.913

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 10.662

PM7_Global_Hardness_ev 5.331

PM7_Global_Softness_ev 0.18758206715438003

PM7_Chemical_Potential_ev -3.418

PM7_Electronigativity_ev 3.418

PM7_Back_Donation_Energy_ev -1.33275

PM7_Electrophilicity_ev 1.0957347589570436

OPENEYE_Name 2-(6-aminohexyl)guanidine

SMILES C(=NCCCCCCN)(N)N

Canonical_SMILES NCCCCCCN=C(N)N

InChI 1/C7H18N4/c8-5-3-1-2-4-6-11-7(9)10/h1-6,8H2,(H4,9,10,11)/f/h9-10H2

InChI_3D 1S/C7H18N4/c8-5-3-1-2-4-6-11-7(9)10/h1-6,8H2,(H4,9,10,11)

AuxInfo 1/1/N:3,2,5,4,7,6,1,11,9,10,8/E:(9,10)/F:m/E:m/rA:29nCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;d1s6;s1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;/rC:;2.5,2.5981,0;3,3.4641,0;2,1.7321,0;3.5,4.3301,0;1.5,.866,0;4,5.1962,0;1,0,0;-.5,-.866,0;-.5,.866,0;4.5,6.0622,0;2.933,2.3481,0;2.067,2.8481,0;3.433,3.2141,0;2.567,3.7141,0;2.433,1.4821,0;1.567,1.9821,0;3.933,4.0801,0;3.067,4.5801,0;1.933,.616,0;1.067,1.116,0;4.433,4.9462,0;3.567,5.4462,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;5,6.0622,0;4.25,6.4952,0;

Duplicates CHEMBL103897_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103897_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103897_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103897_p0.sdf

Formula	C₇H₁₈N₄
MW	158.25
InChIKey	YCFMDZYUHFANML-IUIWLCSJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.13
logP	1.8798
PSA	90.42
MR	47.5702
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.38963
PM7_Total_Energy_ev	-1847.60245
PM7_Electronic_Energy_ev	-10102.77386
PM7_Dipole_Debye	3.5956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	1.913
PM7_COSMO_Area_square_ang	227.79
PM7_COSMO_Volue_cubic_ang	221.1
PM7_Electron_Affinity_ev	-1.913
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	10.662
PM7_Global_Hardness_ev	5.331
PM7_Global_Softness_ev	0.18758206715438003
PM7_Chemical_Potential_ev	-3.418
PM7_Electronigativity_ev	3.418
PM7_Back_Donation_Energy_ev	-1.33275
PM7_Electrophilicity_ev	1.0957347589570436
OPENEYE_Name	2-(6-aminohexyl)guanidine
SMILES	C(=NCCCCCCN)(N)N
Canonical_SMILES	NCCCCCCN=C(N)N
InChI	1/C7H18N4/c8-5-3-1-2-4-6-11-7(9)10/h1-6,8H2,(H4,9,10,11)/f/h9-10H2
InChI_3D	1S/C7H18N4/c8-5-3-1-2-4-6-11-7(9)10/h1-6,8H2,(H4,9,10,11)
AuxInfo	1/1/N:3,2,5,4,7,6,1,11,9,10,8/E:(9,10)/F:m/E:m/rA:29nCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;d1s6;s1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;/rC:;2.5,2.5981,0;3,3.4641,0;2,1.7321,0;3.5,4.3301,0;1.5,.866,0;4,5.1962,0;1,0,0;-.5,-.866,0;-.5,.866,0;4.5,6.0622,0;2.933,2.3481,0;2.067,2.8481,0;3.433,3.2141,0;2.567,3.7141,0;2.433,1.4821,0;1.567,1.9821,0;3.933,4.0801,0;3.067,4.5801,0;1.933,.616,0;1.067,1.116,0;4.433,4.9462,0;3.567,5.4462,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;5,6.0622,0;4.25,6.4952,0;
Duplicates	CHEMBL103897_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103897_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103897_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103897_p0.sdf