CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43996_s0_p0_t0 (13308)

Formula C₅H₁₂N₈

MW 184.2

InChIKey MXWHMTNPTTVWDM-RVCLSTNONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.12

logP 0.6961

PSA 148.52

MR 51.7186

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.02713

PM7_Total_Energy_ev -2262.23602

PM7_Electronic_Energy_ev -12073.08205

PM7_Dipole_Debye 1.22531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 229.27

PM7_COSMO_Volue_cubic_ang 221.32

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 2.8406232960077897

OPENEYE_Name 1-[(~{E})-[(2~{E})-2-(carbamimidoylhydrazono)-1-methyl-ethylidene]amino]guanidine

SMILES C(=NNC(=N)N)C(=NNC(=N)N)C

Canonical_SMILES C/C(=NNC(=N)N)/C=N/NC(=N)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)/f/h6,8,12-13H,7,9H2

InChI_3D 1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/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/rA:25nCCCCCNNNNNNNNHHHHHHHHHHHH/rB:s1;;;s2;w3;w4;w1;w2;s3;s4;s3s8;s4s9;s1;s5;s5;s5;s6;s7;s10;s10;s11;s11;s12;s13;/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;

Duplicates ChEBI43996_s0_p0_t0;ChEBI78028_m1_s0_p0_t0;ChEBI78032_m1_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43996_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43996_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43996_s0_p0_t0.sdf

Formula	C₅H₁₂N₈
MW	184.2
InChIKey	MXWHMTNPTTVWDM-RVCLSTNONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.12
logP	0.6961
PSA	148.52
MR	51.7186
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.02713
PM7_Total_Energy_ev	-2262.23602
PM7_Electronic_Energy_ev	-12073.08205
PM7_Dipole_Debye	1.22531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	229.27
PM7_COSMO_Volue_cubic_ang	221.32
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	2.8406232960077897
OPENEYE_Name	1-[(~{E})-[(2~{E})-2-(carbamimidoylhydrazono)-1-methyl-ethylidene]amino]guanidine
SMILES	C(=NNC(=N)N)C(=NNC(=N)N)C
Canonical_SMILES	C/C(=NNC(=N)N)/C=N/NC(=N)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)/f/h6,8,12-13H,7,9H2
InChI_3D	1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/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/rA:25nCCCCCNNNNNNNNHHHHHHHHHHHH/rB:s1;;;s2;w3;w4;w1;w2;s3;s4;s3s8;s4s9;s1;s5;s5;s5;s6;s7;s10;s10;s11;s11;s12;s13;/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;
Duplicates	ChEBI43996_s0_p0_t0;ChEBI78028_m1_s0_p0_t0;ChEBI78032_m1_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43996_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43996_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43996_s0_p0_t0.sdf