CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190979_s0_p0 (104846)

Formula C₇H₁₅NO₅S

MW 225.26

InChIKey NUFBIAUZAMHTSP-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

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 -2.78

logP -0.414

PSA 95.45

MR 53.2426

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.36385

PM7_Total_Energy_ev -2901.60372

PM7_Electronic_Energy_ev -17272.89292

PM7_Dipole_Debye 3.46589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev 0.715

PM7_COSMO_Area_square_ang 220.67

PM7_COSMO_Volue_cubic_ang 250.77

PM7_Electron_Affinity_ev -0.715

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 9.754

PM7_Global_Hardness_ev 4.877

PM7_Global_Softness_ev 0.2050440844781628

PM7_Chemical_Potential_ev -4.162

PM7_Electronigativity_ev 4.162

PM7_Back_Donation_Energy_ev -1.21925

PM7_Electrophilicity_ev 1.7759118310436743

OPENEYE_Name (2~{S})-2-hydroxy-3-morpholino-propane-1-sulfonic acid

SMILES C1COCCN1CC(CS(=O)(=O)O)O

Canonical_SMILES O[C@H](CS(=O)(=O)O)CN1CCOCC1

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/h10H

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)/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:1,2,3,4,5,6,7,8,12,13,9,10,11,14/E:(1,2)(3,4)(11,12)/CRV:14.6/rA:29cCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5s6;s1s2s5;;;s3s4;s7;;s6d9d10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s12;s13;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-.4975,0;1.8675,-4.4975,0;-.1325,-4.4975,0;.8675,1.5129,0;1.8675,-2.4975,0;.8675,-5.4975,0;.8675,-4.4975,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;.3675,-2.4975,0;2.1175,-2.0645,0;1.3005,-5.7475,0;

Duplicates ChEBI190979_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190979_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190979_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190979_s0_p0.sdf

Formula	C₇H₁₅NO₅S
MW	225.26
InChIKey	NUFBIAUZAMHTSP-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
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	-2.78
logP	-0.414
PSA	95.45
MR	53.2426
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.36385
PM7_Total_Energy_ev	-2901.60372
PM7_Electronic_Energy_ev	-17272.89292
PM7_Dipole_Debye	3.46589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	0.715
PM7_COSMO_Area_square_ang	220.67
PM7_COSMO_Volue_cubic_ang	250.77
PM7_Electron_Affinity_ev	-0.715
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	9.754
PM7_Global_Hardness_ev	4.877
PM7_Global_Softness_ev	0.2050440844781628
PM7_Chemical_Potential_ev	-4.162
PM7_Electronigativity_ev	4.162
PM7_Back_Donation_Energy_ev	-1.21925
PM7_Electrophilicity_ev	1.7759118310436743
OPENEYE_Name	(2~{S})-2-hydroxy-3-morpholino-propane-1-sulfonic acid
SMILES	C1COCCN1CC(CS(=O)(=O)O)O
Canonical_SMILES	O[C@H](CS(=O)(=O)O)CN1CCOCC1
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/h10H
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)/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:1,2,3,4,5,6,7,8,12,13,9,10,11,14/E:(1,2)(3,4)(11,12)/CRV:14.6/rA:29cCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5s6;s1s2s5;;;s3s4;s7;;s6d9d10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s12;s13;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-.4975,0;1.8675,-4.4975,0;-.1325,-4.4975,0;.8675,1.5129,0;1.8675,-2.4975,0;.8675,-5.4975,0;.8675,-4.4975,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;.3675,-2.4975,0;2.1175,-2.0645,0;1.3005,-5.7475,0;
Duplicates	ChEBI190979_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190979_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190979_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190979_s0_p0.sdf