CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00536_p0 (567)

Formula CH₅N₃

MW 59.07

InChIKey ZRALSGWEFCBTJO-HLDZQYPKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP 0.3389

PSA 75.89

MR 15.9265

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.16254

PM7_Total_Energy_ev -748.34448

PM7_Electronic_Energy_ev -2372.72753

PM7_Dipole_Debye 4.47392

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev 1.871

PM7_COSMO_Area_square_ang 93.28

PM7_COSMO_Volue_cubic_ang 75.5

PM7_Electron_Affinity_ev -1.871

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 11.065

PM7_Global_Hardness_ev 5.5325

PM7_Global_Softness_ev 0.1807501129688206

PM7_Chemical_Potential_ev -3.6615

PM7_Electronigativity_ev 3.6615

PM7_Back_Donation_Energy_ev -1.383125

PM7_Electrophilicity_ev 1.2116206281066426

OPENEYE_Name guanidine

SMILES C(=N)(N)N

Canonical_SMILES NC(=N)N

InChI 1/CH5N3/c2-1(3)4/h(H5,2,3,4)/f/h2H,3-4H2

InChI_3D 1S/CH5N3/c2-1(3)4/h(H5,2,3,4)

AuxInfo 1/1/N:1,2,3,4/E:(2,3,4)/F:m/E:(3,4)/rA:9nCNNNHHHHH/rB:d1;s1;s1;s2;s3;s3;s4;s4;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;

Duplicates DB00536_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00536_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00536_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00536_p0.sdf

Formula	CH₅N₃
MW	59.07
InChIKey	ZRALSGWEFCBTJO-HLDZQYPKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	0.3389
PSA	75.89
MR	15.9265
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.16254
PM7_Total_Energy_ev	-748.34448
PM7_Electronic_Energy_ev	-2372.72753
PM7_Dipole_Debye	4.47392
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	1.871
PM7_COSMO_Area_square_ang	93.28
PM7_COSMO_Volue_cubic_ang	75.5
PM7_Electron_Affinity_ev	-1.871
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	11.065
PM7_Global_Hardness_ev	5.5325
PM7_Global_Softness_ev	0.1807501129688206
PM7_Chemical_Potential_ev	-3.6615
PM7_Electronigativity_ev	3.6615
PM7_Back_Donation_Energy_ev	-1.383125
PM7_Electrophilicity_ev	1.2116206281066426
OPENEYE_Name	guanidine
SMILES	C(=N)(N)N
Canonical_SMILES	NC(=N)N
InChI	1/CH5N3/c2-1(3)4/h(H5,2,3,4)/f/h2H,3-4H2
InChI_3D	1S/CH5N3/c2-1(3)4/h(H5,2,3,4)
AuxInfo	1/1/N:1,2,3,4/E:(2,3,4)/F:m/E:(3,4)/rA:9nCNNNHHHHH/rB:d1;s1;s1;s2;s3;s3;s4;s4;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;
Duplicates	DB00536_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00536_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00536_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00536_p0.sdf