CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1457_p0 (348)

Formula C₃H₉NO₃S

MW 139.17

InChIKey SNKZJIOFVMKAOJ-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.82

logP 1.0041

PSA 88.77

MR 29.7782

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.37597

PM7_Total_Energy_ev -1739.11328

PM7_Electronic_Energy_ev -7272.09192

PM7_Dipole_Debye 4.37166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.884

PM7_LUMO_Energy_ev 0.512

PM7_COSMO_Area_square_ang 160.82

PM7_COSMO_Volue_cubic_ang 152.6

PM7_Electron_Affinity_ev -0.512

PM7_Ionization_Energy_ev 9.884

PM7_Energy_Gap_ev 10.396

PM7_Global_Hardness_ev 5.198

PM7_Global_Softness_ev 0.19238168526356292

PM7_Chemical_Potential_ev -4.686

PM7_Electronigativity_ev 4.686

PM7_Back_Donation_Energy_ev -1.2995

PM7_Electrophilicity_ev 2.112215852250866

OPENEYE_Name 3-aminopropane-1-sulfonic acid

SMILES C(CN)CS(=O)(=O)O

Canonical_SMILES NCCCS(=O)(=O)O

InChI 1/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)/f/h5H

InChI_3D 1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(5,6,7)/F:1,2,3,4,7,5,6,8/E:(6,7)/CRV:8.6/rA:17nCCCNOOOSHHHHHHHHH/rB:s1;s1;s2;;;;s3d5d6s7;s1;s1;s2;s2;s3;s3;s4;s4;s7;/rC:;1,0,0;-1,0,0;2,0,0;-2,-1,0;-2,1,0;-3,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.25,.433,0;2.25,-.433,0;-3.25,-.433,0;

Duplicates ChEBI1457_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1457_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1457_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1457_p0.sdf

Formula	C₃H₉NO₃S
MW	139.17
InChIKey	SNKZJIOFVMKAOJ-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.82
logP	1.0041
PSA	88.77
MR	29.7782
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.37597
PM7_Total_Energy_ev	-1739.11328
PM7_Electronic_Energy_ev	-7272.09192
PM7_Dipole_Debye	4.37166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.884
PM7_LUMO_Energy_ev	0.512
PM7_COSMO_Area_square_ang	160.82
PM7_COSMO_Volue_cubic_ang	152.6
PM7_Electron_Affinity_ev	-0.512
PM7_Ionization_Energy_ev	9.884
PM7_Energy_Gap_ev	10.396
PM7_Global_Hardness_ev	5.198
PM7_Global_Softness_ev	0.19238168526356292
PM7_Chemical_Potential_ev	-4.686
PM7_Electronigativity_ev	4.686
PM7_Back_Donation_Energy_ev	-1.2995
PM7_Electrophilicity_ev	2.112215852250866
OPENEYE_Name	3-aminopropane-1-sulfonic acid
SMILES	C(CN)CS(=O)(=O)O
Canonical_SMILES	NCCCS(=O)(=O)O
InChI	1/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)/f/h5H
InChI_3D	1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(5,6,7)/F:1,2,3,4,7,5,6,8/E:(6,7)/CRV:8.6/rA:17nCCCNOOOSHHHHHHHHH/rB:s1;s1;s2;;;;s3d5d6s7;s1;s1;s2;s2;s3;s3;s4;s4;s7;/rC:;1,0,0;-1,0,0;2,0,0;-2,-1,0;-2,1,0;-3,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.25,.433,0;2.25,-.433,0;-3.25,-.433,0;
Duplicates	ChEBI1457_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1457_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1457_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1457_p0.sdf