CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03814_p0 (4101)

Formula C₆H₁₃NO₄S

MW 195.23

InChIKey SXGZJKUKBWWHRA-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.26

logP 0.2251

PSA 75.22

MR 47.2738

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.77547

PM7_Total_Energy_ev -2456.40847

PM7_Electronic_Energy_ev -12912.66841

PM7_Dipole_Debye 2.34846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev 0.447

PM7_COSMO_Area_square_ang 209.18

PM7_COSMO_Volue_cubic_ang 214.79

PM7_Electron_Affinity_ev -0.447

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 9.743

PM7_Global_Hardness_ev 4.8715

PM7_Global_Softness_ev 0.20527558246946526

PM7_Chemical_Potential_ev -4.4245

PM7_Electronigativity_ev 4.4245

PM7_Back_Donation_Energy_ev -1.217875

PM7_Electrophilicity_ev 2.0092579544288207

OPENEYE_Name 2-morpholinoethanesulfonic acid

SMILES C1COCCN1CCS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)CCN1CCOCC1

InChI 1/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/f/h8H

InChI_3D 1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

AuxInfo 1/1/N:1,2,5,3,4,6,7,8,9,11,10,12/E:(1,2)(4,5)(8,9,10)/F:1,2,5,3,4,6,7,11,8,9,10,12/E:(1,2)(4,5)(9,10)/CRV:12.6/rA:25nCCCCCCNOOOOSHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1s2s5;;;s3s4;;s6d8d9s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s11;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;1.8675,-3.4975,0;-.1325,-3.4975,0;.8675,1.5129,0;.8675,-4.4975,0;.8675,-3.4975,0;-.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,-2.4975,0;.3675,-2.4975,0;1.3005,-4.7475,0;

Duplicates DB03814_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03814_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03814_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03814_p0.sdf

Formula	C₆H₁₃NO₄S
MW	195.23
InChIKey	SXGZJKUKBWWHRA-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.26
logP	0.2251
PSA	75.22
MR	47.2738
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.77547
PM7_Total_Energy_ev	-2456.40847
PM7_Electronic_Energy_ev	-12912.66841
PM7_Dipole_Debye	2.34846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	0.447
PM7_COSMO_Area_square_ang	209.18
PM7_COSMO_Volue_cubic_ang	214.79
PM7_Electron_Affinity_ev	-0.447
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	9.743
PM7_Global_Hardness_ev	4.8715
PM7_Global_Softness_ev	0.20527558246946526
PM7_Chemical_Potential_ev	-4.4245
PM7_Electronigativity_ev	4.4245
PM7_Back_Donation_Energy_ev	-1.217875
PM7_Electrophilicity_ev	2.0092579544288207
OPENEYE_Name	2-morpholinoethanesulfonic acid
SMILES	C1COCCN1CCS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)CCN1CCOCC1
InChI	1/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/f/h8H
InChI_3D	1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)
AuxInfo	1/1/N:1,2,5,3,4,6,7,8,9,11,10,12/E:(1,2)(4,5)(8,9,10)/F:1,2,5,3,4,6,7,11,8,9,10,12/E:(1,2)(4,5)(9,10)/CRV:12.6/rA:25nCCCCCCNOOOOSHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1s2s5;;;s3s4;;s6d8d9s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s11;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;1.8675,-3.4975,0;-.1325,-3.4975,0;.8675,1.5129,0;.8675,-4.4975,0;.8675,-3.4975,0;-.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,-2.4975,0;.3675,-2.4975,0;1.3005,-4.7475,0;
Duplicates	DB03814_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03814_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03814_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03814_p0.sdf