CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17228_s0_p7 (6235)

Formula C₃H₉N₃O₃S

MW 167.18

InChIKey JKLRIMRKZBSSED-CPFMGNIYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.74

logP 0.8432

PSA 126.82

MR 37.1333

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.16787

PM7_Total_Energy_ev -2110.68697

PM7_Electronic_Energy_ev -10384.3965

PM7_Dipole_Debye 11.9162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.679

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 164.6

PM7_COSMO_Volue_cubic_ang 169.09

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 9.679

PM7_Energy_Gap_ev 8.821

PM7_Global_Hardness_ev 4.4105

PM7_Global_Softness_ev 0.22673166307674866

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -1.102625

PM7_Electrophilicity_ev 3.1467058440086157

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

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

Canonical_SMILES NC(=[NH2])NCCS(=O)(=O)O

InChI 1/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)/f/h6H,4-5H2

InChI_3D 1S/C3H10N3O3S/c4-3(5)6-1-2-10(7,8)9/h6H,1-2,4-5H2,(H,7,8,9)

AuxInfo 1/1/N:2,3,1,4,5,6,7,8,9,10/E:(4,5)(7,8,9)/F:m/E:m/CRV:10.6/rA:19nCCCN+NNOOO-SHHHHHHHHH/rB:;s2;d1;s1;s1s2;;;;s3d7d8s9;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;.134,3.9641,0;1.866,2.9641,0;1.5,4.3301,0;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 ChEBI17228_s0_p7;ChEBI58064

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17228_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17228_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17228_s0_p7.sdf

Formula	C₃H₉N₃O₃S
MW	167.18
InChIKey	JKLRIMRKZBSSED-CPFMGNIYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.74
logP	0.8432
PSA	126.82
MR	37.1333
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.16787
PM7_Total_Energy_ev	-2110.68697
PM7_Electronic_Energy_ev	-10384.3965
PM7_Dipole_Debye	11.9162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.679
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	164.6
PM7_COSMO_Volue_cubic_ang	169.09
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	9.679
PM7_Energy_Gap_ev	8.821
PM7_Global_Hardness_ev	4.4105
PM7_Global_Softness_ev	0.22673166307674866
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-1.102625
PM7_Electrophilicity_ev	3.1467058440086157
OPENEYE_Name	2-[[amino(azaniumylidene)methyl]amino]ethanesulfonate
SMILES	C(=[NH2+])(N)NCCS(=O)(=O)[O-]
Canonical_SMILES	NC(=[NH2])NCCS(=O)(=O)O
InChI	1/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)/f/h6H,4-5H2
InChI_3D	1S/C3H10N3O3S/c4-3(5)6-1-2-10(7,8)9/h6H,1-2,4-5H2,(H,7,8,9)
AuxInfo	1/1/N:2,3,1,4,5,6,7,8,9,10/E:(4,5)(7,8,9)/F:m/E:m/CRV:10.6/rA:19nCCCN+NNOOO-SHHHHHHHHH/rB:;s2;d1;s1;s1s2;;;;s3d7d8s9;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;.134,3.9641,0;1.866,2.9641,0;1.5,4.3301,0;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	ChEBI17228_s0_p7;ChEBI58064
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17228_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17228_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17228_s0_p7.sdf