CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1457_p7 (349)

Formula C₃H₉NO₃S

MW 139.17

InChIKey SNKZJIOFVMKAOJ-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP -0.413

PSA 90.39

MR 31.0359

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.24908

PM7_Total_Energy_ev -1736.72048

PM7_Electronic_Energy_ev -7344.84753

PM7_Dipole_Debye 24.05169

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -1.313

PM7_COSMO_Area_square_ang 158.34

PM7_COSMO_Volue_cubic_ang 150.38

PM7_Electron_Affinity_ev 1.313

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 7.188

PM7_Global_Hardness_ev 3.594

PM7_Global_Softness_ev 0.27824151363383415

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -0.8985

PM7_Electrophilicity_ev 3.3498398720089035

OPENEYE_Name 3-azaniumylpropane-1-sulfonate

SMILES C(C[NH3+])CS(=O)(=O)[O-]

Canonical_SMILES [NH3+]CCCS(=O)(=O)O

InChI 1/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)/f/h4H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(5,6,7)/F:m/E:m/CRV:8.6/rA:17nCCCN+OOO-SHHHHHHHHH/rB:s1;s1;s2;;;;s3d5d6s7;s1;s1;s2;s2;s3;s3;s4;s4;s4;/rC:;1,0,0;-1,0,0;1,-1,0;-2,-1,0;-2,1,0;-3,0,0;-2,0,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-1,-.5,0;-1,.5,0;1.5,-1,0;.5,-1,0;1,-1.5,0;

Duplicates ChEBI1457_p7;ChEBI194495

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1457_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1457_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1457_p7.sdf

Formula	C₃H₉NO₃S
MW	139.17
InChIKey	SNKZJIOFVMKAOJ-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	-0.413
PSA	90.39
MR	31.0359
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.24908
PM7_Total_Energy_ev	-1736.72048
PM7_Electronic_Energy_ev	-7344.84753
PM7_Dipole_Debye	24.05169
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-1.313
PM7_COSMO_Area_square_ang	158.34
PM7_COSMO_Volue_cubic_ang	150.38
PM7_Electron_Affinity_ev	1.313
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	7.188
PM7_Global_Hardness_ev	3.594
PM7_Global_Softness_ev	0.27824151363383415
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-0.8985
PM7_Electrophilicity_ev	3.3498398720089035
OPENEYE_Name	3-azaniumylpropane-1-sulfonate
SMILES	C(C[NH3+])CS(=O)(=O)[O-]
Canonical_SMILES	[NH3+]CCCS(=O)(=O)O
InChI	1/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)/f/h4H
InChI_3D	1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(5,6,7)/F:m/E:m/CRV:8.6/rA:17nCCCN+OOO-SHHHHHHHHH/rB:s1;s1;s2;;;;s3d5d6s7;s1;s1;s2;s2;s3;s3;s4;s4;s4;/rC:;1,0,0;-1,0,0;1,-1,0;-2,-1,0;-2,1,0;-3,0,0;-2,0,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-1,-.5,0;-1,.5,0;1.5,-1,0;.5,-1,0;1,-1.5,0;
Duplicates	ChEBI1457_p7;ChEBI194495
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1457_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1457_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1457_p7.sdf