CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03434_p7 (3718)

Formula C₇H₁₅NO₄S

MW 209.26

InChIKey DVLFYONBTKHTER-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

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 -2.43

logP 0.8294

PSA 76.42

MR 53.0435

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.23234

PM7_Total_Energy_ev -2605.62513

PM7_Electronic_Energy_ev -15599.85185

PM7_Dipole_Debye 11.58403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev -0.026

PM7_COSMO_Area_square_ang 205.32

PM7_COSMO_Volue_cubic_ang 232.01

PM7_Electron_Affinity_ev 0.026

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 9.655

PM7_Global_Hardness_ev 4.8275

PM7_Global_Softness_ev 0.20714655618850336

PM7_Chemical_Potential_ev -4.8535

PM7_Electronigativity_ev 4.8535

PM7_Back_Donation_Energy_ev -1.206875

PM7_Electrophilicity_ev 2.4398200155359917

OPENEYE_Name 3-morpholin-4-ium-4-ylpropane-1-sulfonate

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

Canonical_SMILES OS(=O)(=O)CCC[NH+]1CCOCC1

InChI 1/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/f/h8H

InChI_3D 1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p+1

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,9,10,12,11,13/E:(3,4)(5,6)(9,10,11)/F:m/E:m/CRV:13.6/rA:28nCCCCCCCN+OOOO-SHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s1s2s6;;;s3s4;;s7d9d10s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.6331,-2.6058,0;1.9911,-1.8392,0;3.2752,-3.3725,0;.8675,-.4975,0;4.6839,-3.4971,0;3.1506,-4.7812,0;.8675,1.5129,0;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;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.6585,-3.0515,0;2.8918,-3.6935,0;.5465,-.8808,0;

Duplicates DB03434_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03434_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03434_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03434_p7.sdf

Formula	C₇H₁₅NO₄S
MW	209.26
InChIKey	DVLFYONBTKHTER-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
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	-2.43
logP	0.8294
PSA	76.42
MR	53.0435
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.23234
PM7_Total_Energy_ev	-2605.62513
PM7_Electronic_Energy_ev	-15599.85185
PM7_Dipole_Debye	11.58403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	-0.026
PM7_COSMO_Area_square_ang	205.32
PM7_COSMO_Volue_cubic_ang	232.01
PM7_Electron_Affinity_ev	0.026
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	9.655
PM7_Global_Hardness_ev	4.8275
PM7_Global_Softness_ev	0.20714655618850336
PM7_Chemical_Potential_ev	-4.8535
PM7_Electronigativity_ev	4.8535
PM7_Back_Donation_Energy_ev	-1.206875
PM7_Electrophilicity_ev	2.4398200155359917
OPENEYE_Name	3-morpholin-4-ium-4-ylpropane-1-sulfonate
SMILES	C1COCC[NH+]1CCCS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)CCC[NH+]1CCOCC1
InChI	1/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/f/h8H
InChI_3D	1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p+1
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,9,10,12,11,13/E:(3,4)(5,6)(9,10,11)/F:m/E:m/CRV:13.6/rA:28nCCCCCCCN+OOOO-SHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s1s2s6;;;s3s4;;s7d9d10s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.6331,-2.6058,0;1.9911,-1.8392,0;3.2752,-3.3725,0;.8675,-.4975,0;4.6839,-3.4971,0;3.1506,-4.7812,0;.8675,1.5129,0;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;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.6585,-3.0515,0;2.8918,-3.6935,0;.5465,-.8808,0;
Duplicates	DB03434_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03434_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03434_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03434_p7.sdf