CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191632_p0 (105409)

Formula C₆H₁₆N₄

MW 144.22

InChIKey XJHFHPPZQVRVHD-SPRAGNMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 7

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 -1.63

logP 1.4897

PSA 90.42

MR 42.7632

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.41093

PM7_Total_Energy_ev -1697.64057

PM7_Electronic_Energy_ev -8866.5733

PM7_Dipole_Debye 5.03588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev 1.904

PM7_COSMO_Area_square_ang 207.69

PM7_COSMO_Volue_cubic_ang 198.91

PM7_Electron_Affinity_ev -1.904

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 10.662

PM7_Global_Hardness_ev 5.331

PM7_Global_Softness_ev 0.18758206715438003

PM7_Chemical_Potential_ev -3.427

PM7_Electronigativity_ev 3.427

PM7_Back_Donation_Energy_ev -1.33275

PM7_Electrophilicity_ev 1.1015127555805666

OPENEYE_Name 2-(5-aminopentyl)guanidine

SMILES C(=NCCCCCN)(N)N

Canonical_SMILES NCCCCCN=C(N)N

InChI 1/C6H16N4/c7-4-2-1-3-5-10-6(8)9/h1-5,7H2,(H4,8,9,10)/f/h8-9H2

InChI_3D 1S/C6H16N4/c7-4-2-1-3-5-10-6(8)9/h1-5,7H2,(H4,8,9,10)

AuxInfo 1/1/N:2,4,3,6,5,1,10,8,9,7/E:(8,9)/F:m/E:m/rA:26nCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;d1s5;s1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;/rC:;2.5,2.5981,0;2,1.7321,0;3,3.4641,0;1.5,.866,0;3.5,4.3301,0;1,0,0;-.5,-.866,0;-.5,.866,0;4,5.1962,0;2.067,2.8481,0;2.933,2.3481,0;2.433,1.4821,0;1.567,1.9821,0;2.567,3.7141,0;3.433,3.2141,0;1.933,.616,0;1.067,1.116,0;3.067,4.5801,0;3.933,4.0801,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;3.75,5.6292,0;4.5,5.1962,0;

Duplicates ChEBI191632_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191632_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191632_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191632_p0.sdf

Formula	C₆H₁₆N₄
MW	144.22
InChIKey	XJHFHPPZQVRVHD-SPRAGNMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	7
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	-1.63
logP	1.4897
PSA	90.42
MR	42.7632
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.41093
PM7_Total_Energy_ev	-1697.64057
PM7_Electronic_Energy_ev	-8866.5733
PM7_Dipole_Debye	5.03588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	1.904
PM7_COSMO_Area_square_ang	207.69
PM7_COSMO_Volue_cubic_ang	198.91
PM7_Electron_Affinity_ev	-1.904
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	10.662
PM7_Global_Hardness_ev	5.331
PM7_Global_Softness_ev	0.18758206715438003
PM7_Chemical_Potential_ev	-3.427
PM7_Electronigativity_ev	3.427
PM7_Back_Donation_Energy_ev	-1.33275
PM7_Electrophilicity_ev	1.1015127555805666
OPENEYE_Name	2-(5-aminopentyl)guanidine
SMILES	C(=NCCCCCN)(N)N
Canonical_SMILES	NCCCCCN=C(N)N
InChI	1/C6H16N4/c7-4-2-1-3-5-10-6(8)9/h1-5,7H2,(H4,8,9,10)/f/h8-9H2
InChI_3D	1S/C6H16N4/c7-4-2-1-3-5-10-6(8)9/h1-5,7H2,(H4,8,9,10)
AuxInfo	1/1/N:2,4,3,6,5,1,10,8,9,7/E:(8,9)/F:m/E:m/rA:26nCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;d1s5;s1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;/rC:;2.5,2.5981,0;2,1.7321,0;3,3.4641,0;1.5,.866,0;3.5,4.3301,0;1,0,0;-.5,-.866,0;-.5,.866,0;4,5.1962,0;2.067,2.8481,0;2.933,2.3481,0;2.433,1.4821,0;1.567,1.9821,0;2.567,3.7141,0;3.433,3.2141,0;1.933,.616,0;1.067,1.116,0;3.067,4.5801,0;3.933,4.0801,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;3.75,5.6292,0;4.5,5.1962,0;
Duplicates	ChEBI191632_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191632_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191632_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191632_p0.sdf