CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190979_s0_p7 (104847)

Formula C₇H₁₅NO₅S

MW 225.26

InChIKey NUFBIAUZAMHTSP-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.44

logP -0.1998

PSA 96.65

MR 54.2053

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.50195

PM7_Total_Energy_ev -2900.90913

PM7_Electronic_Energy_ev -17569.67882

PM7_Dipole_Debye 9.83403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.957

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 215.64

PM7_COSMO_Volue_cubic_ang 243.76

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 9.957

PM7_Energy_Gap_ev 9.69

PM7_Global_Hardness_ev 4.845

PM7_Global_Softness_ev 0.20639834881320948

PM7_Chemical_Potential_ev -5.112

PM7_Electronigativity_ev 5.112

PM7_Back_Donation_Energy_ev -1.21125

PM7_Electrophilicity_ev 2.6968569659442725

OPENEYE_Name (2~{S})-2-hydroxy-3-morpholin-4-ium-4-yl-propane-1-sulfonate

SMILES C1COCC[NH+]1CC(CS(=O)(=O)[O-])O

Canonical_SMILES O[C@@H](C[NH+]1CCOCC1)CS(=O)(=O)O

InChI 1/C7H15NO5S/c9-7(6-14(10,11)12)5-8-1-3-13-4-2-8/h7,9H,1-6H2,(H,10,11,12)/f/h8H

InChI_3D 1S/C7H15NO5S/c9-7(6-14(10,11)12)5-8-1-3-13-4-2-8/h7,9H,1-6H2,(H,10,11,12)/p+1/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,12,9,10,13,11,14/E:(1,2)(3,4)(10,11,12)/F:m/E:m/CRV:14.6/rA:29cCCCCCCCN+OOOOO-SHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5s6;s1s2s5;;;s3s4;s7;;s6d9d10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s12;s8;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;3.2752,-3.3725,0;2.6331,-2.6058,0;.8675,-.4975,0;4.6839,-3.4971,0;3.1506,-4.7812,0;.8675,1.5129,0;3.3998,-1.9638,0;4.5593,-4.9058,0;3.9172,-4.1392,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.6585,-3.0515,0;2.8918,-3.6935,0;2.2498,-2.9269,0;3.3134,-1.4713,0;.5465,-.8808,0;

Duplicates ChEBI190979_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190979_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190979_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190979_s0_p7.sdf

Formula	C₇H₁₅NO₅S
MW	225.26
InChIKey	NUFBIAUZAMHTSP-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.44
logP	-0.1998
PSA	96.65
MR	54.2053
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.50195
PM7_Total_Energy_ev	-2900.90913
PM7_Electronic_Energy_ev	-17569.67882
PM7_Dipole_Debye	9.83403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.957
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	215.64
PM7_COSMO_Volue_cubic_ang	243.76
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	9.957
PM7_Energy_Gap_ev	9.69
PM7_Global_Hardness_ev	4.845
PM7_Global_Softness_ev	0.20639834881320948
PM7_Chemical_Potential_ev	-5.112
PM7_Electronigativity_ev	5.112
PM7_Back_Donation_Energy_ev	-1.21125
PM7_Electrophilicity_ev	2.6968569659442725
OPENEYE_Name	(2~{S})-2-hydroxy-3-morpholin-4-ium-4-yl-propane-1-sulfonate
SMILES	C1COCC[NH+]1CC(CS(=O)(=O)[O-])O
Canonical_SMILES	O[C@@H](C[NH+]1CCOCC1)CS(=O)(=O)O
InChI	1/C7H15NO5S/c9-7(6-14(10,11)12)5-8-1-3-13-4-2-8/h7,9H,1-6H2,(H,10,11,12)/f/h8H
InChI_3D	1S/C7H15NO5S/c9-7(6-14(10,11)12)5-8-1-3-13-4-2-8/h7,9H,1-6H2,(H,10,11,12)/p+1/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,12,9,10,13,11,14/E:(1,2)(3,4)(10,11,12)/F:m/E:m/CRV:14.6/rA:29cCCCCCCCN+OOOOO-SHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5s6;s1s2s5;;;s3s4;s7;;s6d9d10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s12;s8;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;3.2752,-3.3725,0;2.6331,-2.6058,0;.8675,-.4975,0;4.6839,-3.4971,0;3.1506,-4.7812,0;.8675,1.5129,0;3.3998,-1.9638,0;4.5593,-4.9058,0;3.9172,-4.1392,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.6585,-3.0515,0;2.8918,-3.6935,0;2.2498,-2.9269,0;3.3134,-1.4713,0;.5465,-.8808,0;
Duplicates	ChEBI190979_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190979_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190979_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190979_s0_p7.sdf