CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3209_s0_p0_t1 (1112)

Formula C₆H₁₇N₅

MW 159.23

InChIKey XSEUMFJMFFMCIU-DDJKIGPPNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.8

logP 1.9039

PSA 125.76

MR 48.3736

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 398.54769

PM7_Total_Energy_ev -1880.66409

PM7_Electronic_Energy_ev -10648.85931

PM7_Dipole_Debye 15.3218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.769

PM7_LUMO_Energy_ev -9.341

PM7_COSMO_Area_square_ang 216.88

PM7_COSMO_Volue_cubic_ang 210.51

PM7_Electron_Affinity_ev 9.341

PM7_Ionization_Energy_ev 16.769

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -13.055

PM7_Electronigativity_ev 13.055

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 22.944672186322023

OPENEYE_Name [(~{E})-amino(butyliminio)methyl]-(diaminomethylene)ammonium

SMILES C(=[NH+]C(=[NH+]CCCC)N)(N)N

Canonical_SMILES CCCC/[NH]=C(/[NH]=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)/p+2/fC6H17N5/h10-11H,7-9H2/q+2

InChI_3D 1S/C6H17N5/c1-2-3-4-10-6(9)11-5(7)8/h10-11H,2-4,7-9H2,1H3/b10-6+

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9,11,10/E:(7,8)/F:m/E:m/rA:28nCCCCCCNNNN+N+HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1;s1;s2;d1s2;w2s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;1.5,.866,0;4.5,-2.5981,0;4,-1.7321,0;3.5,-.866,0;3,0,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;1,0,0;2.5,.866,0;4.067,-2.8481,0;4.933,-2.3481,0;4.75,-3.0311,0;4.433,-1.4821,0;3.567,-1.9821,0;3.933,-.616,0;3.067,-1.116,0;3.433,.25,0;2.567,-.25,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;1.25,2.1651,0;.5,1.7321,0;1.25,-.433,0;2.75,1.299,0;

Duplicates ChEBI3209_s0_p0_t1;ChEBI3209_s0_p7_t0;ChEBI3209_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3209_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3209_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3209_s0_p0_t1.sdf

Formula	C₆H₁₇N₅
MW	159.23
InChIKey	XSEUMFJMFFMCIU-DDJKIGPPNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.8
logP	1.9039
PSA	125.76
MR	48.3736
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	398.54769
PM7_Total_Energy_ev	-1880.66409
PM7_Electronic_Energy_ev	-10648.85931
PM7_Dipole_Debye	15.3218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.769
PM7_LUMO_Energy_ev	-9.341
PM7_COSMO_Area_square_ang	216.88
PM7_COSMO_Volue_cubic_ang	210.51
PM7_Electron_Affinity_ev	9.341
PM7_Ionization_Energy_ev	16.769
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-13.055
PM7_Electronigativity_ev	13.055
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	22.944672186322023
OPENEYE_Name	[(~{E})-amino(butyliminio)methyl]-(diaminomethylene)ammonium
SMILES	C(=[NH+]C(=[NH+]CCCC)N)(N)N
Canonical_SMILES	CCCC/[NH]=C(/[NH]=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)/p+2/fC6H17N5/h10-11H,7-9H2/q+2
InChI_3D	1S/C6H17N5/c1-2-3-4-10-6(9)11-5(7)8/h10-11H,2-4,7-9H2,1H3/b10-6+
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9,11,10/E:(7,8)/F:m/E:m/rA:28nCCCCCCNNNN+N+HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1;s1;s2;d1s2;w2s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;1.5,.866,0;4.5,-2.5981,0;4,-1.7321,0;3.5,-.866,0;3,0,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;1,0,0;2.5,.866,0;4.067,-2.8481,0;4.933,-2.3481,0;4.75,-3.0311,0;4.433,-1.4821,0;3.567,-1.9821,0;3.933,-.616,0;3.067,-1.116,0;3.433,.25,0;2.567,-.25,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;1.25,2.1651,0;.5,1.7321,0;1.25,-.433,0;2.75,1.299,0;
Duplicates	ChEBI3209_s0_p0_t1;ChEBI3209_s0_p7_t0;ChEBI3209_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3209_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3209_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3209_s0_p0_t1.sdf