CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04830_p0 (5164)

Formula C₆H₁₅N₅

MW 157.22

InChIKey XSEUMFJMFFMCIU-ZITBCRHMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.8

logP 1.4755

PSA 102.78

MR 46.4482

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.1482

PM7_Total_Energy_ev -1870.47922

PM7_Electronic_Energy_ev -10444.05505

PM7_Dipole_Debye 1.26849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev 0.939

PM7_COSMO_Area_square_ang 208.47

PM7_COSMO_Volue_cubic_ang 206.02

PM7_Electron_Affinity_ev -0.939

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 9.594

PM7_Global_Hardness_ev 4.797

PM7_Global_Softness_ev 0.20846362309776945

PM7_Chemical_Potential_ev -3.858

PM7_Electronigativity_ev 3.858

PM7_Back_Donation_Energy_ev -1.19925

PM7_Electrophilicity_ev 1.551403377110694

OPENEYE_Name 2-butyl-1-(diaminomethylene)guanidine

SMILES C(=NCCCC)(N=C(N)N)N

Canonical_SMILES CCCC/N=C(/N=C(N)N)N

InChI 1/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)/f/h7-9H2

InChI_3D 1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)

AuxInfo 1/1/N:3,4,5,6,2,1,10,11,9,7,8/E:(7,8)/F:m/E:m/rA:26nCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;w1s6;s1d2;s1;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;/rC:;0,-1.7321,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-.5,-2.5981,0;2.567,3.7141,0;3.433,3.2141,0;3.25,3.8971,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;1.567,1.9821,0;1.933,.616,0;1.067,1.116,0;-.25,1.299,0;-1,.866,0;1.25,-1.299,0;1.25,-2.1651,0;-.25,-3.0311,0;-1,-2.5981,0;

Duplicates DB04830_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04830_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04830_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04830_p0.sdf

Formula	C₆H₁₅N₅
MW	157.22
InChIKey	XSEUMFJMFFMCIU-ZITBCRHMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.8
logP	1.4755
PSA	102.78
MR	46.4482
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.1482
PM7_Total_Energy_ev	-1870.47922
PM7_Electronic_Energy_ev	-10444.05505
PM7_Dipole_Debye	1.26849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	0.939
PM7_COSMO_Area_square_ang	208.47
PM7_COSMO_Volue_cubic_ang	206.02
PM7_Electron_Affinity_ev	-0.939
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	9.594
PM7_Global_Hardness_ev	4.797
PM7_Global_Softness_ev	0.20846362309776945
PM7_Chemical_Potential_ev	-3.858
PM7_Electronigativity_ev	3.858
PM7_Back_Donation_Energy_ev	-1.19925
PM7_Electrophilicity_ev	1.551403377110694
OPENEYE_Name	2-butyl-1-(diaminomethylene)guanidine
SMILES	C(=NCCCC)(N=C(N)N)N
Canonical_SMILES	CCCC/N=C(/N=C(N)N)N
InChI	1/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)/f/h7-9H2
InChI_3D	1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)
AuxInfo	1/1/N:3,4,5,6,2,1,10,11,9,7,8/E:(7,8)/F:m/E:m/rA:26nCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;w1s6;s1d2;s1;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;/rC:;0,-1.7321,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-.5,-2.5981,0;2.567,3.7141,0;3.433,3.2141,0;3.25,3.8971,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;1.567,1.9821,0;1.933,.616,0;1.067,1.116,0;-.25,1.299,0;-1,.866,0;1.25,-1.299,0;1.25,-2.1651,0;-.25,-3.0311,0;-1,-2.5981,0;
Duplicates	DB04830_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04830_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04830_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04830_p0.sdf