CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12398 (10156)

Formula C₁₇H₂₀O₅S

MW 336.4

InChIKey JGBUBSOKFSVXKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.6205

PSA 78.05

MR 89.69

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.81369

PM7_Total_Energy_ev -4010.95829

PM7_Electronic_Energy_ev -29333.0764

PM7_Dipole_Debye 6.83437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.219

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 345.11

PM7_COSMO_Volue_cubic_ang 394.68

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 8.219

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 2.474538903309539

OPENEYE_Name 2-methylsulfonylethyl (2~{S})-2-(6-methoxy-2-naphthyl)propanoate

SMILES c1cc(cc2c1cc(cc2)OC)C(C(=O)OCCS(=O)(=O)C)C

Canonical_SMILES COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)OCCS(=O)(=O)C)C

InChI 1/C17H20O5S/c1-12(17(18)22-8-9-23(3,19)20)13-4-5-15-11-16(21-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3

InChI_3D 1S/C17H20O5S/c1-12(17(18)22-8-9-23(3,19)20)13-4-5-15-11-16(21-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1

AuxInfo 1/0/N:12,13,14,3,1,2,4,15,16,5,6,17,9,7,8,10,11,18,19,20,21,22,23/E:(19,20)/CRV:23.6/rA:43cCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;;;s15;s9s11s12;d11;;;s10s13;s11s15;s14s16d19d20;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-1.7306,-1.0025,0;-1.3665,.3641,0;5.2056,1.0084,0;-6.0586,-2.5086,0;-3.4627,-1.0049,0;-4.328,-1.5062,0;-.8653,-.5012,0;-1.7292,-2.0025,0;-4.6921,-2.8727,0;-5.6945,-1.1421,0;4.3394,1.5081,0;-2.5974,-.5037,0;-5.1933,-2.0074,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-6.3092,-2.076,0;-5.808,-2.9413,0;-6.4913,-2.7592,0;-3.2121,-1.4376,0;-3.7133,-.5723,0;-4.5786,-1.0735,0;-4.0774,-1.9388,0;-.6147,-.9339,0;

Duplicates DB12398

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12398.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12398.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12398.sdf

Formula	C₁₇H₂₀O₅S
MW	336.4
InChIKey	JGBUBSOKFSVXKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.6205
PSA	78.05
MR	89.69
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.81369
PM7_Total_Energy_ev	-4010.95829
PM7_Electronic_Energy_ev	-29333.0764
PM7_Dipole_Debye	6.83437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.219
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	345.11
PM7_COSMO_Volue_cubic_ang	394.68
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	8.219
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	2.474538903309539
OPENEYE_Name	2-methylsulfonylethyl (2~{S})-2-(6-methoxy-2-naphthyl)propanoate
SMILES	c1cc(cc2c1cc(cc2)OC)C(C(=O)OCCS(=O)(=O)C)C
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)OCCS(=O)(=O)C)C
InChI	1/C17H20O5S/c1-12(17(18)22-8-9-23(3,19)20)13-4-5-15-11-16(21-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3
InChI_3D	1S/C17H20O5S/c1-12(17(18)22-8-9-23(3,19)20)13-4-5-15-11-16(21-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1
AuxInfo	1/0/N:12,13,14,3,1,2,4,15,16,5,6,17,9,7,8,10,11,18,19,20,21,22,23/E:(19,20)/CRV:23.6/rA:43cCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;;;s15;s9s11s12;d11;;;s10s13;s11s15;s14s16d19d20;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-1.7306,-1.0025,0;-1.3665,.3641,0;5.2056,1.0084,0;-6.0586,-2.5086,0;-3.4627,-1.0049,0;-4.328,-1.5062,0;-.8653,-.5012,0;-1.7292,-2.0025,0;-4.6921,-2.8727,0;-5.6945,-1.1421,0;4.3394,1.5081,0;-2.5974,-.5037,0;-5.1933,-2.0074,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-6.3092,-2.076,0;-5.808,-2.9413,0;-6.4913,-2.7592,0;-3.2121,-1.4376,0;-3.7133,-.5723,0;-4.5786,-1.0735,0;-4.0774,-1.9388,0;-.6147,-.9339,0;
Duplicates	DB12398
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12398.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12398.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12398.sdf