CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03434_p0 (3717)

Formula C₇H₁₅NO₄S

MW 209.26

InChIKey DVLFYONBTKHTER-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 3

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 -1.77

logP 0.6152

PSA 75.22

MR 52.0808

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.04652

PM7_Total_Energy_ev -2606.40792

PM7_Electronic_Energy_ev -14538.44871

PM7_Dipole_Debye 2.89153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev 0.637

PM7_COSMO_Area_square_ang 225.72

PM7_COSMO_Volue_cubic_ang 239.6

PM7_Electron_Affinity_ev -0.637

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 9.857

PM7_Global_Hardness_ev 4.9285

PM7_Global_Softness_ev 0.20290149132596125

PM7_Chemical_Potential_ev -4.2915

PM7_Electronigativity_ev 4.2915

PM7_Back_Donation_Energy_ev -1.232125

PM7_Electrophilicity_ev 1.868415567616922

OPENEYE_Name 3-morpholinopropane-1-sulfonic acid

SMILES C1COCCN1CCCS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)CCCN1CCOCC1

InChI 1/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/f/h9H

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

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:5,6,1,2,3,4,7,8,12,9,10,11,13/E:(3,4)(5,6)(10,11)/CRV:13.6/rA:28nCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s1s2s6;;;s3s4;;s7d9d10s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s12;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-.4975,0;1.8675,-4.4975,0;-.1325,-4.4975,0;.8675,1.5129,0;.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;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;1.3005,-5.7475,0;

Duplicates DB03434_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03434_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03434_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03434_p0.sdf

Formula	C₇H₁₅NO₄S
MW	209.26
InChIKey	DVLFYONBTKHTER-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	3
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	-1.77
logP	0.6152
PSA	75.22
MR	52.0808
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.04652
PM7_Total_Energy_ev	-2606.40792
PM7_Electronic_Energy_ev	-14538.44871
PM7_Dipole_Debye	2.89153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	0.637
PM7_COSMO_Area_square_ang	225.72
PM7_COSMO_Volue_cubic_ang	239.6
PM7_Electron_Affinity_ev	-0.637
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	9.857
PM7_Global_Hardness_ev	4.9285
PM7_Global_Softness_ev	0.20290149132596125
PM7_Chemical_Potential_ev	-4.2915
PM7_Electronigativity_ev	4.2915
PM7_Back_Donation_Energy_ev	-1.232125
PM7_Electrophilicity_ev	1.868415567616922
OPENEYE_Name	3-morpholinopropane-1-sulfonic acid
SMILES	C1COCCN1CCCS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)CCCN1CCOCC1
InChI	1/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/f/h9H
InChI_3D	1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)
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:5,6,1,2,3,4,7,8,12,9,10,11,13/E:(3,4)(5,6)(10,11)/CRV:13.6/rA:28nCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s1s2s6;;;s3s4;;s7d9d10s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s12;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-.4975,0;1.8675,-4.4975,0;-.1325,-4.4975,0;.8675,1.5129,0;.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;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;1.3005,-5.7475,0;
Duplicates	DB03434_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03434_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03434_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03434_p0.sdf