CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185969_p0 (100544)

Formula C₃H₉NO₄S

MW 155.17

InChIKey LZOFQGWJBGZHMW-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.07

logP 0.9357

PSA 98

MR 30.8632

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.71748

PM7_Total_Energy_ev -2034.15117

PM7_Electronic_Energy_ev -8729.71795

PM7_Dipole_Debye 3.01611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.938

PM7_LUMO_Energy_ev -0.228

PM7_COSMO_Area_square_ang 174.88

PM7_COSMO_Volue_cubic_ang 164.28

PM7_Electron_Affinity_ev 0.228

PM7_Ionization_Energy_ev 9.938

PM7_Energy_Gap_ev 9.71

PM7_Global_Hardness_ev 4.855

PM7_Global_Softness_ev 0.2059732234809475

PM7_Chemical_Potential_ev -5.083

PM7_Electronigativity_ev 5.083

PM7_Back_Donation_Energy_ev -1.21375

PM7_Electrophilicity_ev 2.6608536560247167

OPENEYE_Name 3-aminopropyl hydrogen sulfate

SMILES C(CN)COS(=O)(=O)O

Canonical_SMILES NCCCOS(=O)(=O)O

InChI 1/C3H9NO4S/c4-2-1-3-8-9(5,6)7/h1-4H2,(H,5,6,7)/f/h5H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(5,6,7)/F:1,2,3,4,7,5,6,8,9/E:(6,7)/CRV:9.6/rA:18nCCCNOOOOSHHHHHHHHH/rB:s1;s1;s2;;;;s3;d5d6s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s7;/rC:;1,0,0;-1,0,0;2,0,0;-3,-1,0;-3,1,0;-4,0,0;-2,0,0;-3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.25,.433,0;2.25,-.433,0;-4.25,-.433,0;

Duplicates ChEBI185969_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185969_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185969_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185969_p0.sdf

Formula	C₃H₉NO₄S
MW	155.17
InChIKey	LZOFQGWJBGZHMW-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.07
logP	0.9357
PSA	98
MR	30.8632
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.71748
PM7_Total_Energy_ev	-2034.15117
PM7_Electronic_Energy_ev	-8729.71795
PM7_Dipole_Debye	3.01611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.938
PM7_LUMO_Energy_ev	-0.228
PM7_COSMO_Area_square_ang	174.88
PM7_COSMO_Volue_cubic_ang	164.28
PM7_Electron_Affinity_ev	0.228
PM7_Ionization_Energy_ev	9.938
PM7_Energy_Gap_ev	9.71
PM7_Global_Hardness_ev	4.855
PM7_Global_Softness_ev	0.2059732234809475
PM7_Chemical_Potential_ev	-5.083
PM7_Electronigativity_ev	5.083
PM7_Back_Donation_Energy_ev	-1.21375
PM7_Electrophilicity_ev	2.6608536560247167
OPENEYE_Name	3-aminopropyl hydrogen sulfate
SMILES	C(CN)COS(=O)(=O)O
Canonical_SMILES	NCCCOS(=O)(=O)O
InChI	1/C3H9NO4S/c4-2-1-3-8-9(5,6)7/h1-4H2,(H,5,6,7)/f/h5H
InChI_3D	1S/C3H9NO4S/c4-2-1-3-8-9(5,6)7/h1-4H2,(H,5,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(5,6,7)/F:1,2,3,4,7,5,6,8,9/E:(6,7)/CRV:9.6/rA:18nCCCNOOOOSHHHHHHHHH/rB:s1;s1;s2;;;;s3;d5d6s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s7;/rC:;1,0,0;-1,0,0;2,0,0;-3,-1,0;-3,1,0;-4,0,0;-2,0,0;-3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.25,.433,0;2.25,-.433,0;-4.25,-.433,0;
Duplicates	ChEBI185969_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185969_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185969_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185969_p0.sdf