CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191055_p7 (104915)

Formula C₇H₁₇NO₆S

MW 243.27

InChIKey YNLCVAQJIKOXER-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.18

logP -2.3758

PSA 140.05

MR 53.8816

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.19681

PM7_Total_Energy_ev -3223.54144

PM7_Electronic_Energy_ev -20295.02405

PM7_Dipole_Debye 9.94967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.077

PM7_LUMO_Energy_ev 0.283

PM7_COSMO_Area_square_ang 232.26

PM7_COSMO_Volue_cubic_ang 265.44

PM7_Electron_Affinity_ev -0.283

PM7_Ionization_Energy_ev 10.077

PM7_Energy_Gap_ev 10.36

PM7_Global_Hardness_ev 5.18

PM7_Global_Softness_ev 0.19305019305019305

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -1.295

PM7_Electrophilicity_ev 2.3147305984555984

OPENEYE_Name 3-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio]propane-1-sulfonate

SMILES C(C[NH2+]C(CO)(CO)CO)CS(=O)(=O)[O-]

Canonical_SMILES OCC([NH2+]CCCS(=O)(=O)O)(CO)CO

InChI 1/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)/f/h8H

InChI_3D 1S/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)/p+1

AuxInfo 1/1/N:1,2,6,3,4,5,7,8,11,12,13,9,10,14,15/E:(4,5,6)(9,10,11)(12,13,14)/F:m/E:m/CRV:15.6/rA:32nCCCCCCCN+OOOOOO-SHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s3s4s5;s2s7;;;s3;s4;s5;;s6d9d10s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s11;s12;s13;s8;/rC:;1,0,0;4,0,0;3,-1,0;3,1,0;-1,0,0;3,0,0;2,0,0;-2,-1,0;-2,1,0;5,0,0;3,-2,0;3,2,0;-3,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;4,.5,0;4,-.5,0;3.5,-1,0;2.5,-1,0;2.5,1,0;3.5,1,0;-1,-.5,0;-1,.5,0;2,-.5,0;5.25,.433,0;3.433,-2.25,0;2.567,2.25,0;2,.5,0;

Duplicates ChEBI191055_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191055_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191055_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191055_p7.sdf

Formula	C₇H₁₇NO₆S
MW	243.27
InChIKey	YNLCVAQJIKOXER-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.18
logP	-2.3758
PSA	140.05
MR	53.8816
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.19681
PM7_Total_Energy_ev	-3223.54144
PM7_Electronic_Energy_ev	-20295.02405
PM7_Dipole_Debye	9.94967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.077
PM7_LUMO_Energy_ev	0.283
PM7_COSMO_Area_square_ang	232.26
PM7_COSMO_Volue_cubic_ang	265.44
PM7_Electron_Affinity_ev	-0.283
PM7_Ionization_Energy_ev	10.077
PM7_Energy_Gap_ev	10.36
PM7_Global_Hardness_ev	5.18
PM7_Global_Softness_ev	0.19305019305019305
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-1.295
PM7_Electrophilicity_ev	2.3147305984555984
OPENEYE_Name	3-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio]propane-1-sulfonate
SMILES	C(C[NH2+]C(CO)(CO)CO)CS(=O)(=O)[O-]
Canonical_SMILES	OCC([NH2+]CCCS(=O)(=O)O)(CO)CO
InChI	1/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)/f/h8H
InChI_3D	1S/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)/p+1
AuxInfo	1/1/N:1,2,6,3,4,5,7,8,11,12,13,9,10,14,15/E:(4,5,6)(9,10,11)(12,13,14)/F:m/E:m/CRV:15.6/rA:32nCCCCCCCN+OOOOOO-SHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s3s4s5;s2s7;;;s3;s4;s5;;s6d9d10s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s11;s12;s13;s8;/rC:;1,0,0;4,0,0;3,-1,0;3,1,0;-1,0,0;3,0,0;2,0,0;-2,-1,0;-2,1,0;5,0,0;3,-2,0;3,2,0;-3,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;4,.5,0;4,-.5,0;3.5,-1,0;2.5,-1,0;2.5,1,0;3.5,1,0;-1,-.5,0;-1,.5,0;2,-.5,0;5.25,.433,0;3.433,-2.25,0;2.567,2.25,0;2,.5,0;
Duplicates	ChEBI191055_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191055_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191055_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191055_p7.sdf