CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05383_s0_p0_t0 (5410)

Formula CH₆N₄

MW 74.09

InChIKey HAMNKKUPIHEESI-FKMIFAIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.89

logP 0.2344

PSA 87.92

MR 18.7282

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.83194

PM7_Total_Energy_ev -947.15961

PM7_Electronic_Energy_ev -3361.33512

PM7_Dipole_Debye 4.89596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev 1.005

PM7_COSMO_Area_square_ang 108.49

PM7_COSMO_Volue_cubic_ang 91.51

PM7_Electron_Affinity_ev -1.005

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 10.032

PM7_Global_Hardness_ev 5.016

PM7_Global_Softness_ev 0.19936204146730463

PM7_Chemical_Potential_ev -4.011

PM7_Electronigativity_ev 4.011

PM7_Back_Donation_Energy_ev -1.254

PM7_Electrophilicity_ev 1.603680322966507

OPENEYE_Name 1-aminoguanidine

SMILES C(=N)(N)NN

Canonical_SMILES NNC(=N)N

InChI 1/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)/f/h2,5H,3H2

InChI_3D 1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)

AuxInfo 1/1/N:1,2,3,4,5/E:(2,3)/F:m/rA:11nCNNNNHHHHHH/rB:w1;s1;;s1s4;s2;s3;s3;s4;s4;s5;/rC:;1,0,0;-.5,-.866,0;-1.5,.866,0;-.5,.866,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-1.75,1.299,0;-1.75,.433,0;-.25,1.299,0;

Duplicates DB05383_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p0_t0.sdf

Formula	CH₆N₄
MW	74.09
InChIKey	HAMNKKUPIHEESI-FKMIFAIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.89
logP	0.2344
PSA	87.92
MR	18.7282
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.83194
PM7_Total_Energy_ev	-947.15961
PM7_Electronic_Energy_ev	-3361.33512
PM7_Dipole_Debye	4.89596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	1.005
PM7_COSMO_Area_square_ang	108.49
PM7_COSMO_Volue_cubic_ang	91.51
PM7_Electron_Affinity_ev	-1.005
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	10.032
PM7_Global_Hardness_ev	5.016
PM7_Global_Softness_ev	0.19936204146730463
PM7_Chemical_Potential_ev	-4.011
PM7_Electronigativity_ev	4.011
PM7_Back_Donation_Energy_ev	-1.254
PM7_Electrophilicity_ev	1.603680322966507
OPENEYE_Name	1-aminoguanidine
SMILES	C(=N)(N)NN
Canonical_SMILES	NNC(=N)N
InChI	1/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)/f/h2,5H,3H2
InChI_3D	1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
AuxInfo	1/1/N:1,2,3,4,5/E:(2,3)/F:m/rA:11nCNNNNHHHHHH/rB:w1;s1;;s1s4;s2;s3;s3;s4;s4;s5;/rC:;1,0,0;-.5,-.866,0;-1.5,.866,0;-.5,.866,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-1.75,1.299,0;-1.75,.433,0;-.25,1.299,0;
Duplicates	DB05383_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p0_t0.sdf