CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17228_s0_p0 (6234)

Formula C₃H₉N₃O₃S

MW 167.18

InChIKey JKLRIMRKZBSSED-AQBJKXLCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.08

logP 0.629

PSA 124.65

MR 36.1706

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.49987

PM7_Total_Energy_ev -2110.80822

PM7_Electronic_Energy_ev -9808.88088

PM7_Dipole_Debye 6.48591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev 0.175

PM7_COSMO_Area_square_ang 180.15

PM7_COSMO_Volue_cubic_ang 176.71

PM7_Electron_Affinity_ev -0.175

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 9.297

PM7_Global_Hardness_ev 4.6485

PM7_Global_Softness_ev 0.21512315800795956

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -1.162125

PM7_Electrophilicity_ev 2.1525440733569967

OPENEYE_Name 2-guanidinoethanesulfonic acid

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

Canonical_SMILES NC(=N)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/h4,6-7H,5H2

InChI_3D 1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(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:2,3,1,4,5,6,9,7,8,10/E:(8,9)/CRV:10.6/rA:19nCCCNNNOOOSHHHHHHHHH/rB:;s2;w1;s1;s1s2;;;;s3d7d8s9;s2;s2;s3;s3;s4;s5;s5;s6;s9;/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;1.25,4.7631,0;

Duplicates ChEBI17228_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17228_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17228_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17228_s0_p0.sdf

Formula	C₃H₉N₃O₃S
MW	167.18
InChIKey	JKLRIMRKZBSSED-AQBJKXLCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.08
logP	0.629
PSA	124.65
MR	36.1706
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.49987
PM7_Total_Energy_ev	-2110.80822
PM7_Electronic_Energy_ev	-9808.88088
PM7_Dipole_Debye	6.48591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	0.175
PM7_COSMO_Area_square_ang	180.15
PM7_COSMO_Volue_cubic_ang	176.71
PM7_Electron_Affinity_ev	-0.175
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	9.297
PM7_Global_Hardness_ev	4.6485
PM7_Global_Softness_ev	0.21512315800795956
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-1.162125
PM7_Electrophilicity_ev	2.1525440733569967
OPENEYE_Name	2-guanidinoethanesulfonic acid
SMILES	C(=N)(N)NCCS(=O)(=O)O
Canonical_SMILES	NC(=N)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/h4,6-7H,5H2
InChI_3D	1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(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:2,3,1,4,5,6,9,7,8,10/E:(8,9)/CRV:10.6/rA:19nCCCNNNOOOSHHHHHHHHH/rB:;s2;w1;s1;s1s2;;;;s3d7d8s9;s2;s2;s3;s3;s4;s5;s5;s6;s9;/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;1.25,4.7631,0;
Duplicates	ChEBI17228_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17228_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17228_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17228_s0_p0.sdf