CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185969_p7 (100545)

Formula C₃H₉NO₄S

MW 155.17

InChIKey LZOFQGWJBGZHMW-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.74

logP -0.4814

PSA 99.62

MR 32.1209

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.99422

PM7_Total_Energy_ev -2033.71524

PM7_Electronic_Energy_ev -9374.20818

PM7_Dipole_Debye 13.42325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev 0.452

PM7_COSMO_Area_square_ang 157.38

PM7_COSMO_Volue_cubic_ang 157.16

PM7_Electron_Affinity_ev -0.452

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 10.368

PM7_Global_Hardness_ev 5.184

PM7_Global_Softness_ev 0.19290123456790123

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -1.296

PM7_Electrophilicity_ev 2.1597052469135805

OPENEYE_Name 3-azaniumylpropyl sulfate

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

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

InChI 1/C3H9NO4S/c4-2-1-3-8-9(5,6)7/h1-4H2,(H,5,6,7)/f/h4H

InChI_3D 1S/C3H9NO4S/c4-2-1-3-8-9(5,6)7/h1-4H2,(H,5,6,7)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(5,6,7)/F:m/E:m/CRV:9.6/rA:18nCCCN+OOO-OSHHHHHHHHH/rB:s1;s1;s2;;;;s3;d5d6s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s4;/rC:;1,0,0;-1,0,0;1,-1,0;-3,-1,0;-3,1,0;-4,0,0;-2,0,0;-3,0,0;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 ChEBI185969_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185969_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185969_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185969_p7.sdf

Formula	C₃H₉NO₄S
MW	155.17
InChIKey	LZOFQGWJBGZHMW-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.74
logP	-0.4814
PSA	99.62
MR	32.1209
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.99422
PM7_Total_Energy_ev	-2033.71524
PM7_Electronic_Energy_ev	-9374.20818
PM7_Dipole_Debye	13.42325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	0.452
PM7_COSMO_Area_square_ang	157.38
PM7_COSMO_Volue_cubic_ang	157.16
PM7_Electron_Affinity_ev	-0.452
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	10.368
PM7_Global_Hardness_ev	5.184
PM7_Global_Softness_ev	0.19290123456790123
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-1.296
PM7_Electrophilicity_ev	2.1597052469135805
OPENEYE_Name	3-azaniumylpropyl sulfate
SMILES	C(C[NH3+])COS(=O)(=O)[O-]
Canonical_SMILES	[NH3+]CCCOS(=O)(=O)O
InChI	1/C3H9NO4S/c4-2-1-3-8-9(5,6)7/h1-4H2,(H,5,6,7)/f/h4H
InChI_3D	1S/C3H9NO4S/c4-2-1-3-8-9(5,6)7/h1-4H2,(H,5,6,7)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(5,6,7)/F:m/E:m/CRV:9.6/rA:18nCCCN+OOO-OSHHHHHHHHH/rB:s1;s1;s2;;;;s3;d5d6s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s4;/rC:;1,0,0;-1,0,0;1,-1,0;-3,-1,0;-3,1,0;-4,0,0;-2,0,0;-3,0,0;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	ChEBI185969_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185969_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185969_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185969_p7.sdf