CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16209_s0_p7 (5464)

Formula C₃H₉N₃O₂S

MW 151.18

InChIKey KYRKWKDNGQIWHP-CPFMGNIYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.26

logP 0.962

PSA 120.58

MR 36.4468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.67542

PM7_Total_Energy_ev -1813.18003

PM7_Electronic_Energy_ev -8057.87756

PM7_Dipole_Debye 19.65312

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.297

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 173.05

PM7_COSMO_Volue_cubic_ang 165.42

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 5.297

PM7_Energy_Gap_ev 4.251

PM7_Global_Hardness_ev 2.1255

PM7_Global_Softness_ev 0.4704775346977182

PM7_Chemical_Potential_ev -3.1715

PM7_Electronigativity_ev 3.1715

PM7_Back_Donation_Energy_ev -0.531375

PM7_Electrophilicity_ev 2.3661284991766642

OPENEYE_Name 2-[[amino(azaniumylidene)methyl]amino]ethanesulfinate

SMILES C(=[NH2+])(N)NCCS(=O)[O-]

Canonical_SMILES NC(=[NH2])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/h6H,4-5H2

InChI_3D 1S/C3H10N3O2S/c4-3(5)6-1-2-9(7)8/h6H,1-2,4-5H2,(H,7,8)

AuxInfo 1/1/N:2,3,1,4,5,6,7,8,9/E:(4,5)(7,8)/F:m/E:m/rA:18cCCCN+NNOO-SHHHHHHHHH/rB:;s2;d1;s1;s1s2;;;s3d7s8;s2;s2;s3;s3;s4;s5;s5;s6;s4;/rC:;0,1.7321,0;.5,2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;2,3.4641,0;.5,4.3301,0;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;1.25,-.433,0;

Duplicates ChEBI16209_s0_p7;ChEBI57679_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16209_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16209_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16209_s0_p7.sdf

Formula	C₃H₉N₃O₂S
MW	151.18
InChIKey	KYRKWKDNGQIWHP-CPFMGNIYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.26
logP	0.962
PSA	120.58
MR	36.4468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.67542
PM7_Total_Energy_ev	-1813.18003
PM7_Electronic_Energy_ev	-8057.87756
PM7_Dipole_Debye	19.65312
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.297
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	173.05
PM7_COSMO_Volue_cubic_ang	165.42
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	5.297
PM7_Energy_Gap_ev	4.251
PM7_Global_Hardness_ev	2.1255
PM7_Global_Softness_ev	0.4704775346977182
PM7_Chemical_Potential_ev	-3.1715
PM7_Electronigativity_ev	3.1715
PM7_Back_Donation_Energy_ev	-0.531375
PM7_Electrophilicity_ev	2.3661284991766642
OPENEYE_Name	2-[[amino(azaniumylidene)methyl]amino]ethanesulfinate
SMILES	C(=[NH2+])(N)NCCS(=O)[O-]
Canonical_SMILES	NC(=[NH2])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/h6H,4-5H2
InChI_3D	1S/C3H10N3O2S/c4-3(5)6-1-2-9(7)8/h6H,1-2,4-5H2,(H,7,8)
AuxInfo	1/1/N:2,3,1,4,5,6,7,8,9/E:(4,5)(7,8)/F:m/E:m/rA:18cCCCN+NNOO-SHHHHHHHHH/rB:;s2;d1;s1;s1s2;;;s3d7s8;s2;s2;s3;s3;s4;s5;s5;s6;s4;/rC:;0,1.7321,0;.5,2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;2,3.4641,0;.5,4.3301,0;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;1.25,-.433,0;
Duplicates	ChEBI16209_s0_p7;ChEBI57679_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16209_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16209_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16209_s0_p7.sdf