CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183938_p0 (98682)

Formula C₈H₁₉NO₆S

MW 257.3

InChIKey VFTZCDVTMZWNBF-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 13

Unbranched_Chain 5

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 -3.02

logP -0.5686

PSA 135.47

MR 57.4309

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.40786

PM7_Total_Energy_ev -3373.87132

PM7_Electronic_Energy_ev -19956.04168

PM7_Dipole_Debye 2.09555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev 0.474

PM7_COSMO_Area_square_ang 279.24

PM7_COSMO_Volue_cubic_ang 296.26

PM7_Electron_Affinity_ev -0.474

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 9.955

PM7_Global_Hardness_ev 4.9775

PM7_Global_Softness_ev 0.20090406830738322

PM7_Chemical_Potential_ev -4.5035

PM7_Electronigativity_ev 4.5035

PM7_Back_Donation_Energy_ev -1.244375

PM7_Electrophilicity_ev 2.037319161225515

OPENEYE_Name 4-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]butane-1-sulfonic acid

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

Canonical_SMILES OCC(NCCCCS(=O)(=O)O)(CO)CO

InChI 1/C8H19NO6S/c10-5-8(6-11,7-12)9-3-1-2-4-16(13,14)15/h9-12H,1-7H2,(H,13,14,15)/f/h13H

InChI_3D 1S/C8H19NO6S/c10-5-8(6-11,7-12)9-3-1-2-4-16(13,14)15/h9-12H,1-7H2,(H,13,14,15)

AuxInfo 1/1/N:1,2,3,7,4,5,6,8,9,12,13,14,10,11,15,16/E:(5,6,7)(10,11,12)(13,14,15)/F:1,2,3,7,4,5,6,8,9,12,13,14,15,10,11,16/E:(5,6,7)(10,11,12)(14,15)/CRV:16.6/rA:35nCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s2;s4s5s6;s3s8;;;s4;s5;s6;;s7d10d11s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s13;s14;s15;/rC:;1,0,0;-1,0,0;-3,1.7321,0;-3.366,.366,0;-1.634,1.366,0;2,0,0;-2.5,.866,0;-2,0,0;3,1,0;3,-1,0;-3.5,2.5981,0;-4.2321,-.134,0;-.7679,1.866,0;4,0,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.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;2,.5,0;2,-.5,0;-2.25,-.433,0;-3.25,3.0311,0;-4.6651,.116,0;-.3349,1.616,0;4.25,.433,0;

Duplicates ChEBI183938_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183938_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183938_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183938_p0.sdf

Formula	C₈H₁₉NO₆S
MW	257.3
InChIKey	VFTZCDVTMZWNBF-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	13
Unbranched_Chain	5
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	-3.02
logP	-0.5686
PSA	135.47
MR	57.4309
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.40786
PM7_Total_Energy_ev	-3373.87132
PM7_Electronic_Energy_ev	-19956.04168
PM7_Dipole_Debye	2.09555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	0.474
PM7_COSMO_Area_square_ang	279.24
PM7_COSMO_Volue_cubic_ang	296.26
PM7_Electron_Affinity_ev	-0.474
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	9.955
PM7_Global_Hardness_ev	4.9775
PM7_Global_Softness_ev	0.20090406830738322
PM7_Chemical_Potential_ev	-4.5035
PM7_Electronigativity_ev	4.5035
PM7_Back_Donation_Energy_ev	-1.244375
PM7_Electrophilicity_ev	2.037319161225515
OPENEYE_Name	4-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]butane-1-sulfonic acid
SMILES	C(CCS(=O)(=O)O)CNC(CO)(CO)CO
Canonical_SMILES	OCC(NCCCCS(=O)(=O)O)(CO)CO
InChI	1/C8H19NO6S/c10-5-8(6-11,7-12)9-3-1-2-4-16(13,14)15/h9-12H,1-7H2,(H,13,14,15)/f/h13H
InChI_3D	1S/C8H19NO6S/c10-5-8(6-11,7-12)9-3-1-2-4-16(13,14)15/h9-12H,1-7H2,(H,13,14,15)
AuxInfo	1/1/N:1,2,3,7,4,5,6,8,9,12,13,14,10,11,15,16/E:(5,6,7)(10,11,12)(13,14,15)/F:1,2,3,7,4,5,6,8,9,12,13,14,15,10,11,16/E:(5,6,7)(10,11,12)(14,15)/CRV:16.6/rA:35nCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s2;s4s5s6;s3s8;;;s4;s5;s6;;s7d10d11s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s13;s14;s15;/rC:;1,0,0;-1,0,0;-3,1.7321,0;-3.366,.366,0;-1.634,1.366,0;2,0,0;-2.5,.866,0;-2,0,0;3,1,0;3,-1,0;-3.5,2.5981,0;-4.2321,-.134,0;-.7679,1.866,0;4,0,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.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;2,.5,0;2,-.5,0;-2.25,-.433,0;-3.25,3.0311,0;-4.6651,.116,0;-.3349,1.616,0;4.25,.433,0;
Duplicates	ChEBI183938_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183938_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183938_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183938_p0.sdf