CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191055_p0 (104914)

Formula C₇H₁₇NO₆S

MW 243.27

InChIKey YNLCVAQJIKOXER-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

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 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.51

logP -0.9587

PSA 135.47

MR 52.6239

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.62755

PM7_Total_Energy_ev -3223.87615

PM7_Electronic_Energy_ev -18511.72645

PM7_Dipole_Debye 4.12044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev 0.472

PM7_COSMO_Area_square_ang 259.24

PM7_COSMO_Volue_cubic_ang 276.24

PM7_Electron_Affinity_ev -0.472

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 10.013

PM7_Global_Hardness_ev 5.0065

PM7_Global_Softness_ev 0.1997403375611705

PM7_Chemical_Potential_ev -4.5345

PM7_Electronigativity_ev 4.5345

PM7_Back_Donation_Energy_ev -1.251625

PM7_Electrophilicity_ev 2.053499475681614

OPENEYE_Name 3-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]propane-1-sulfonic acid

SMILES C(CNC(CO)(CO)CO)CS(=O)(=O)O

Canonical_SMILES OCC(NCCCS(=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/h12H

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)

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:1,2,6,3,4,5,7,8,11,12,13,14,9,10,15/E:(4,5,6)(9,10,11)(13,14)/CRV:15.6/rA:32nCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHH/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;s14;/rC:;1,0,0;3,1.7321,0;3.366,.366,0;1.634,1.366,0;-1,0,0;2.5,.866,0;2,0,0;-2,-1,0;-2,1,0;3.5,2.5981,0;4.2321,-.134,0;.7679,1.866,0;-3,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;2.567,1.9821,0;3.433,1.4821,0;3.616,.799,0;3.116,-.067,0;1.384,.933,0;1.884,1.799,0;-1,-.5,0;-1,.5,0;2.25,-.433,0;3.25,3.0311,0;4.6651,.116,0;.3349,1.616,0;-3.25,-.433,0;

Duplicates ChEBI191055_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191055_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191055_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191055_p0.sdf

Formula	C₇H₁₇NO₆S
MW	243.27
InChIKey	YNLCVAQJIKOXER-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
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	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.51
logP	-0.9587
PSA	135.47
MR	52.6239
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.62755
PM7_Total_Energy_ev	-3223.87615
PM7_Electronic_Energy_ev	-18511.72645
PM7_Dipole_Debye	4.12044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	0.472
PM7_COSMO_Area_square_ang	259.24
PM7_COSMO_Volue_cubic_ang	276.24
PM7_Electron_Affinity_ev	-0.472
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	10.013
PM7_Global_Hardness_ev	5.0065
PM7_Global_Softness_ev	0.1997403375611705
PM7_Chemical_Potential_ev	-4.5345
PM7_Electronigativity_ev	4.5345
PM7_Back_Donation_Energy_ev	-1.251625
PM7_Electrophilicity_ev	2.053499475681614
OPENEYE_Name	3-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]propane-1-sulfonic acid
SMILES	C(CNC(CO)(CO)CO)CS(=O)(=O)O
Canonical_SMILES	OCC(NCCCS(=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/h12H
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)
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:1,2,6,3,4,5,7,8,11,12,13,14,9,10,15/E:(4,5,6)(9,10,11)(13,14)/CRV:15.6/rA:32nCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHH/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;s14;/rC:;1,0,0;3,1.7321,0;3.366,.366,0;1.634,1.366,0;-1,0,0;2.5,.866,0;2,0,0;-2,-1,0;-2,1,0;3.5,2.5981,0;4.2321,-.134,0;.7679,1.866,0;-3,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;2.567,1.9821,0;3.433,1.4821,0;3.616,.799,0;3.116,-.067,0;1.384,.933,0;1.884,1.799,0;-1,-.5,0;-1,.5,0;2.25,-.433,0;3.25,3.0311,0;4.6651,.116,0;.3349,1.616,0;-3.25,-.433,0;
Duplicates	ChEBI191055_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191055_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191055_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191055_p0.sdf