CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05383_s0_p0_t1 (5411)

Formula CH₇N₄

MW 75.09

InChIKey HAMNKKUPIHEESI-NSBCDGEHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 12

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 0

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 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.3

logP -1.1827

PSA 92.04

MR 19.9859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.82418

PM7_Total_Energy_ev -954.5096

PM7_Electronic_Energy_ev -3519.57323

PM7_Dipole_Debye 4.77757

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.559

PM7_LUMO_Energy_ev -4.385

PM7_COSMO_Area_square_ang 110.57

PM7_COSMO_Volue_cubic_ang 93.86

PM7_Electron_Affinity_ev 4.385

PM7_Ionization_Energy_ev 14.559

PM7_Energy_Gap_ev 10.174

PM7_Global_Hardness_ev 5.087

PM7_Global_Softness_ev 0.19657951641438962

PM7_Chemical_Potential_ev -9.472

PM7_Electronigativity_ev 9.472

PM7_Back_Donation_Energy_ev -1.27175

PM7_Electrophilicity_ev 8.818437586003538

OPENEYE_Name guanidinoammonium

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

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

InChI 1/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)/p+1/fCH7N4/h4H,2-3H2/q+1

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

AuxInfo 1/1/N:1,3,4,5,2/E:(2,3)/F:m/E:m/rA:12nCNNNN+HHHHHHH/rB:d1;s1;s1;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;1.5,.866,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;

Duplicates DB05383_s0_p0_t1;DB05383_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p0_t1.sdf

Formula	CH₇N₄
MW	75.09
InChIKey	HAMNKKUPIHEESI-NSBCDGEHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	12
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	0
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	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.3
logP	-1.1827
PSA	92.04
MR	19.9859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.82418
PM7_Total_Energy_ev	-954.5096
PM7_Electronic_Energy_ev	-3519.57323
PM7_Dipole_Debye	4.77757
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.559
PM7_LUMO_Energy_ev	-4.385
PM7_COSMO_Area_square_ang	110.57
PM7_COSMO_Volue_cubic_ang	93.86
PM7_Electron_Affinity_ev	4.385
PM7_Ionization_Energy_ev	14.559
PM7_Energy_Gap_ev	10.174
PM7_Global_Hardness_ev	5.087
PM7_Global_Softness_ev	0.19657951641438962
PM7_Chemical_Potential_ev	-9.472
PM7_Electronigativity_ev	9.472
PM7_Back_Donation_Energy_ev	-1.27175
PM7_Electrophilicity_ev	8.818437586003538
OPENEYE_Name	guanidinoammonium
SMILES	C(=N[NH3+])(N)N
Canonical_SMILES	[NH3+]N=C(N)N
InChI	1/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)/p+1/fCH7N4/h4H,2-3H2/q+1
InChI_3D	1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)/p+1
AuxInfo	1/1/N:1,3,4,5,2/E:(2,3)/F:m/E:m/rA:12nCNNNN+HHHHHHH/rB:d1;s1;s1;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;1.5,.866,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;
Duplicates	DB05383_s0_p0_t1;DB05383_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05383_s0_p0_t1.sdf