CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05383_s0_p7_t0 (5412)

Formula CH₇N₄

MW 75.09

InChIKey HAMNKKUPIHEESI-JFPHBBLSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 12

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.89

logP -1.1827

PSA 89.54

MR 19.9859

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.75559

PM7_Total_Energy_ev -953.19176

PM7_Electronic_Energy_ev -3531.43163

PM7_Dipole_Debye 8.54215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.595

PM7_LUMO_Energy_ev -6.013

PM7_COSMO_Area_square_ang 110.95

PM7_COSMO_Volue_cubic_ang 93.74

PM7_Electron_Affinity_ev 6.013

PM7_Ionization_Energy_ev 14.595

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -10.304

PM7_Electronigativity_ev 10.304

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 12.37152365415987

OPENEYE_Name guanidinoammonium

SMILES C(=N)(N)N[NH3+]

Canonical_SMILES NC(=N)N[NH3+]

InChI 1/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)/p+1/fCH7N4/h2,4-5H,3H2/q+1

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

AuxInfo 1/1/N:1,2,3,4,5/E:(2,3)/F:m/rA:12nCNNN+NHHHHHHH/rB:w1;s1;;s1s4;s2;s3;s3;s4;s4;s5;s4;/rC:;1,0,0;-.5,-.866,0;0,1.7321,0;-.5,.866,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;-1,.866,0;.25,2.1651,0;

Duplicates DB05383_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p7_t0.sdf

Formula	CH₇N₄
MW	75.09
InChIKey	HAMNKKUPIHEESI-JFPHBBLSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	12
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.89
logP	-1.1827
PSA	89.54
MR	19.9859
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.75559
PM7_Total_Energy_ev	-953.19176
PM7_Electronic_Energy_ev	-3531.43163
PM7_Dipole_Debye	8.54215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.595
PM7_LUMO_Energy_ev	-6.013
PM7_COSMO_Area_square_ang	110.95
PM7_COSMO_Volue_cubic_ang	93.74
PM7_Electron_Affinity_ev	6.013
PM7_Ionization_Energy_ev	14.595
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-10.304
PM7_Electronigativity_ev	10.304
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	12.37152365415987
OPENEYE_Name	guanidinoammonium
SMILES	C(=N)(N)N[NH3+]
Canonical_SMILES	NC(=N)N[NH3+]
InChI	1/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)/p+1/fCH7N4/h2,4-5H,3H2/q+1
InChI_3D	1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)/p+1
AuxInfo	1/1/N:1,2,3,4,5/E:(2,3)/F:m/rA:12nCNNN+NHHHHHHH/rB:w1;s1;;s1s4;s2;s3;s3;s4;s4;s5;s4;/rC:;1,0,0;-.5,-.866,0;0,1.7321,0;-.5,.866,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;-1,.866,0;.25,2.1651,0;
Duplicates	DB05383_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p7_t0.sdf