CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12967_p0_t0 (10735)

Formula C₅H₁₂N₈

MW 184.2

InChIKey MXWHMTNPTTVWDM-QCVVWEHLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 0.6961

PSA 153.52

MR 51.7186

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.6045

PM7_Total_Energy_ev -2263.67158

PM7_Electronic_Energy_ev -12070.09915

PM7_Dipole_Debye 1.35949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.19

PM7_LUMO_Energy_ev 0.104

PM7_COSMO_Area_square_ang 227.86

PM7_COSMO_Volue_cubic_ang 219.34

PM7_Electron_Affinity_ev -0.104

PM7_Ionization_Energy_ev 8.19

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -4.043

PM7_Electronigativity_ev 4.043

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 1.9708040752351097

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

SMILES C(=NN=C(N)N)C(=NN=C(N)N)C

Canonical_SMILES C/C(=NN=C(N)N)/C=N/N=C(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/h6-9H2

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:5,1,2,3,4,10,11,12,13,6,7,8,9/E:(6,7)(8,9)/F:m/E:m/rA:25nCCCCCNNNNNNNNHHHHHHHHHHHH/rB:s1;;;s2;w1;w2;d3s6;d4s7;s3;s3;s4;s4;s1;s5;s5;s5;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.5,-.866,0;-.5,2.5981,0;1.5,-2.5981,0;-1.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,-1.7321,0;-1.5,2.5981,0;0,3.4641,0;1,-3.4641,0;2.5,-2.5981,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-1.75,2.1651,0;-1.75,3.0311,0;-.25,3.8971,0;.5,3.4641,0;.5,-3.4641,0;1.25,-3.8971,0;2.75,-3.0311,0;2.75,-2.1651,0;

Duplicates DB12967_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12967_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12967_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12967_p0_t0.sdf

Formula	C₅H₁₂N₈
MW	184.2
InChIKey	MXWHMTNPTTVWDM-QCVVWEHLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	0.6961
PSA	153.52
MR	51.7186
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.6045
PM7_Total_Energy_ev	-2263.67158
PM7_Electronic_Energy_ev	-12070.09915
PM7_Dipole_Debye	1.35949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.19
PM7_LUMO_Energy_ev	0.104
PM7_COSMO_Area_square_ang	227.86
PM7_COSMO_Volue_cubic_ang	219.34
PM7_Electron_Affinity_ev	-0.104
PM7_Ionization_Energy_ev	8.19
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-4.043
PM7_Electronigativity_ev	4.043
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	1.9708040752351097
OPENEYE_Name	2-[(~{E})-[(2~{E})-2-(diaminomethylenehydrazono)-1-methyl-ethylidene]amino]guanidine
SMILES	C(=NN=C(N)N)C(=NN=C(N)N)C
Canonical_SMILES	C/C(=NN=C(N)N)/C=N/N=C(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/h6-9H2
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:5,1,2,3,4,10,11,12,13,6,7,8,9/E:(6,7)(8,9)/F:m/E:m/rA:25nCCCCCNNNNNNNNHHHHHHHHHHHH/rB:s1;;;s2;w1;w2;d3s6;d4s7;s3;s3;s4;s4;s1;s5;s5;s5;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.5,-.866,0;-.5,2.5981,0;1.5,-2.5981,0;-1.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,-1.7321,0;-1.5,2.5981,0;0,3.4641,0;1,-3.4641,0;2.5,-2.5981,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-1.75,2.1651,0;-1.75,3.0311,0;-.25,3.8971,0;.5,3.4641,0;.5,-3.4641,0;1.25,-3.8971,0;2.75,-3.0311,0;2.75,-2.1651,0;
Duplicates	DB12967_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12967_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12967_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12967_p0_t0.sdf