CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16209_s0_p0 (5463)

Formula C₃H₉N₃O₂S

MW 151.18

InChIKey KYRKWKDNGQIWHP-AQBJKXLCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.59

logP 0.7478

PSA 118.41

MR 35.4841

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.68755

PM7_Total_Energy_ev -1814.9376

PM7_Electronic_Energy_ev -7945.74599

PM7_Dipole_Debye 4.16898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev 0.251

PM7_COSMO_Area_square_ang 175.96

PM7_COSMO_Volue_cubic_ang 168.62

PM7_Electron_Affinity_ev -0.251

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 9.315

PM7_Global_Hardness_ev 4.6575

PM7_Global_Softness_ev 0.2147074610842727

PM7_Chemical_Potential_ev -4.4065

PM7_Electronigativity_ev 4.4065

PM7_Back_Donation_Energy_ev -1.164375

PM7_Electrophilicity_ev 2.084513392377885

OPENEYE_Name (~{S})-2-guanidinoethanesulfinic acid

SMILES C(=N)(N)NCCS(=O)O

Canonical_SMILES NC(=N)NCC[S@@](=O)O

InChI 1/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)/f/h4,6-7H,5H2

InChI_3D 1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)

AuxInfo 1/1/N:2,3,1,4,5,6,7,8,9/E:(4,5)(7,8)/F:2,3,1,4,5,6,8,7,9/rA:18cCCCNNNOOSHHHHHHHHH/rB:;s2;w1;s1;s1s2;;;s3d7s8;s2;s2;s3;s3;s4;s5;s5;s6;s8;/rC:;0,1.7321,0;.5,2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;.5,4.3301,0;2,3.4641,0;1,3.4641,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;2.25,3.8971,0;

Duplicates ChEBI16209_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16209_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16209_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16209_s0_p0.sdf

Formula	C₃H₉N₃O₂S
MW	151.18
InChIKey	KYRKWKDNGQIWHP-AQBJKXLCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.59
logP	0.7478
PSA	118.41
MR	35.4841
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.68755
PM7_Total_Energy_ev	-1814.9376
PM7_Electronic_Energy_ev	-7945.74599
PM7_Dipole_Debye	4.16898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	0.251
PM7_COSMO_Area_square_ang	175.96
PM7_COSMO_Volue_cubic_ang	168.62
PM7_Electron_Affinity_ev	-0.251
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	9.315
PM7_Global_Hardness_ev	4.6575
PM7_Global_Softness_ev	0.2147074610842727
PM7_Chemical_Potential_ev	-4.4065
PM7_Electronigativity_ev	4.4065
PM7_Back_Donation_Energy_ev	-1.164375
PM7_Electrophilicity_ev	2.084513392377885
OPENEYE_Name	(~{S})-2-guanidinoethanesulfinic acid
SMILES	C(=N)(N)NCCS(=O)O
Canonical_SMILES	NC(=N)NCC[S@@](=O)O
InChI	1/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)/f/h4,6-7H,5H2
InChI_3D	1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)
AuxInfo	1/1/N:2,3,1,4,5,6,7,8,9/E:(4,5)(7,8)/F:2,3,1,4,5,6,8,7,9/rA:18cCCCNNNOOSHHHHHHHHH/rB:;s2;w1;s1;s1s2;;;s3d7s8;s2;s2;s3;s3;s4;s5;s5;s6;s8;/rC:;0,1.7321,0;.5,2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;.5,4.3301,0;2,3.4641,0;1,3.4641,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;2.25,3.8971,0;
Duplicates	ChEBI16209_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16209_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16209_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16209_s0_p0.sdf