CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43996_s0_p7_t0 (13309)

Formula C₅H₁₄N₈

MW 186.22

InChIKey MXWHMTNPTTVWDM-RTQRFJDSNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.12

logP 1.1245

PSA 152.86

MR 53.644

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 429.50312

PM7_Total_Energy_ev -2275.93024

PM7_Electronic_Energy_ev -12580.93977

PM7_Dipole_Debye 1.74044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.259

PM7_LUMO_Energy_ev -7.533

PM7_COSMO_Area_square_ang 235.2

PM7_COSMO_Volue_cubic_ang 226.92

PM7_Electron_Affinity_ev 7.533

PM7_Ionization_Energy_ev 16.259

PM7_Energy_Gap_ev 8.726

PM7_Global_Hardness_ev 4.363

PM7_Global_Softness_ev 0.22920009168003666

PM7_Chemical_Potential_ev -11.896

PM7_Electronigativity_ev 11.896

PM7_Back_Donation_Energy_ev -1.09075

PM7_Electrophilicity_ev 16.21760440064176

OPENEYE_Name [amino-[(2~{E})-2-[(2~{E})-2-[[amino(azaniumylidene)methyl]hydrazono]-1-methyl-ethylidene]hydrazino]methylene]ammonium

SMILES C(=NNC(=[NH2+])N)C(=NNC(=[NH2+])N)C

Canonical_SMILES C/C(=NNC(=[NH2])N)/C=N/NC(=[NH2])N

InChI 1/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/p+2/fC5H14N8/h12-13H,6-9H2/q+2

InChI_3D 1S/C5H14N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2,12-13H,6-9H2,1H3/b10-2+,11-3+

AuxInfo 1/1/N:5,1,2,3,4,6,10,7,11,8,9,12,13/E:(6,7)(8,9)/F:m/E:m/rA:27nCCCCCN+N+NNNNNNHHHHHHHHHHHHHH/rB:s1;;;s2;d3;d4;w1;w2;s3;s4;s3s8;s4s9;s1;s5;s5;s5;s6;s7;s10;s10;s11;s11;s12;s13;s6;s7;/rC:;-.5,-.866,0;-.5,2.5981,0;1.5,-2.5981,0;-1.5,-.866,0;-1.5,2.5981,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;0,3.4641,0;2.5,-2.5981,0;0,1.7321,0;1,-1.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-1.75,2.1651,0;.5,-3.4641,0;-.25,3.8971,0;.5,3.4641,0;2.75,-3.0311,0;2.75,-2.1651,0;.5,1.7321,0;1.25,-1.299,0;-1.75,3.0311,0;1.25,-3.8971,0;

Duplicates ChEBI43996_s0_p7_t0;ChEBI78025_t0;ChEBI78028_m1_s0_p7_t0;ChEBI78032_m1_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43996_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43996_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43996_s0_p7_t0.sdf

Formula	C₅H₁₄N₈
MW	186.22
InChIKey	MXWHMTNPTTVWDM-RTQRFJDSNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.12
logP	1.1245
PSA	152.86
MR	53.644
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	429.50312
PM7_Total_Energy_ev	-2275.93024
PM7_Electronic_Energy_ev	-12580.93977
PM7_Dipole_Debye	1.74044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.259
PM7_LUMO_Energy_ev	-7.533
PM7_COSMO_Area_square_ang	235.2
PM7_COSMO_Volue_cubic_ang	226.92
PM7_Electron_Affinity_ev	7.533
PM7_Ionization_Energy_ev	16.259
PM7_Energy_Gap_ev	8.726
PM7_Global_Hardness_ev	4.363
PM7_Global_Softness_ev	0.22920009168003666
PM7_Chemical_Potential_ev	-11.896
PM7_Electronigativity_ev	11.896
PM7_Back_Donation_Energy_ev	-1.09075
PM7_Electrophilicity_ev	16.21760440064176
OPENEYE_Name	[amino-[(2~{E})-2-[(2~{E})-2-[[amino(azaniumylidene)methyl]hydrazono]-1-methyl-ethylidene]hydrazino]methylene]ammonium
SMILES	C(=NNC(=[NH2+])N)C(=NNC(=[NH2+])N)C
Canonical_SMILES	C/C(=NNC(=[NH2])N)/C=N/NC(=[NH2])N
InChI	1/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/p+2/fC5H14N8/h12-13H,6-9H2/q+2
InChI_3D	1S/C5H14N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2,12-13H,6-9H2,1H3/b10-2+,11-3+
AuxInfo	1/1/N:5,1,2,3,4,6,10,7,11,8,9,12,13/E:(6,7)(8,9)/F:m/E:m/rA:27nCCCCCN+N+NNNNNNHHHHHHHHHHHHHH/rB:s1;;;s2;d3;d4;w1;w2;s3;s4;s3s8;s4s9;s1;s5;s5;s5;s6;s7;s10;s10;s11;s11;s12;s13;s6;s7;/rC:;-.5,-.866,0;-.5,2.5981,0;1.5,-2.5981,0;-1.5,-.866,0;-1.5,2.5981,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;0,3.4641,0;2.5,-2.5981,0;0,1.7321,0;1,-1.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-1.75,2.1651,0;.5,-3.4641,0;-.25,3.8971,0;.5,3.4641,0;2.75,-3.0311,0;2.75,-2.1651,0;.5,1.7321,0;1.25,-1.299,0;-1.75,3.0311,0;1.25,-3.8971,0;
Duplicates	ChEBI43996_s0_p7_t0;ChEBI78025_t0;ChEBI78028_m1_s0_p7_t0;ChEBI78032_m1_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43996_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43996_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43996_s0_p7_t0.sdf