CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09217 (8870)

Formula C₁₇H₂₀O₅S

MW 336.4

InChIKey FULAPETWGIGNMT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

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 2.73

logP 3.644

PSA 78.05

MR 86.263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.52906

PM7_Total_Energy_ev -4009.86248

PM7_Electronic_Energy_ev -29632.41258

PM7_Dipole_Debye 3.705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.802

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 347.54

PM7_COSMO_Volue_cubic_ang 393.88

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 9.802

PM7_Energy_Gap_ev 9.024

PM7_Global_Hardness_ev 4.512

PM7_Global_Softness_ev 0.22163120567375885

PM7_Chemical_Potential_ev -5.29

PM7_Electronigativity_ev 5.29

PM7_Back_Donation_Energy_ev -1.128

PM7_Electrophilicity_ev 3.1010749113475176

OPENEYE_Name 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

SMILES c1cc(ccc1C2=C(C(=O)OC2(C)C)OCC3CC3)S(=O)(=O)C

Canonical_SMILES O=C1OC(C(=C1OCC1CC1)c1ccc(cc1)S(=O)(=O)C)(C)C

InChI 1/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3

InChI_3D 1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3

AuxInfo 1/0/N:14,15,16,10,11,1,2,3,4,17,12,5,6,7,8,9,13,18,19,20,22,21,23/E:(1,2)(4,5)(6,7)(8,9)(19,20)/CRV:23.6/rA:43nCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;s8;;s10;s10s11;s7;s13;s13;;s12;d9;;;s9s13;s8s17;s6s16d19d20;s1;s2;s3;s4;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:2.0213,-1.3108,0;.6164,-2.3289,0;2.6111,-2.1247,0;1.2063,-3.1429,0;1.0269,-1.417,0;2.2066,-3.0449,0;;-1.0015,0,0;-1.308,.9518,0;-4.603,-1.4797,0;-5.297,-.7597,0;-4.3249,-.5172,0;.3118,.9518,0;1.1884,2.4664,0;1.2246,.5435,0;3.3803,-4.6643,0;-2.5847,-.7024,0;-2.2592,1.2604,0;3.6032,-3.2678,0;1.9837,-4.4414,0;-.5007,1.5426,0;-1.5903,-.8082,0;2.7934,-3.8546,0;2.2245,-.854,0;.119,-2.3799,0;3.1083,-2.0716,0;1.001,-3.5988,0;-4.8974,-1.8838,0;-4.154,-1.6996,0;-5.5003,-.3029,0;-5.7117,-1.0391,0;-4.3595,-.0184,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;1.0205,.0871,0;1.4288,.9999,0;1.6811,.3393,0;3.7851,-4.3709,0;2.9754,-4.9577,0;3.6737,-5.0692,0;-2.6376,-1.1996,0;-2.5318,-.2052,0;

Duplicates DB09217

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09217.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09217.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09217.sdf

Formula	C₁₇H₂₀O₅S
MW	336.4
InChIKey	FULAPETWGIGNMT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
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	2.73
logP	3.644
PSA	78.05
MR	86.263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.52906
PM7_Total_Energy_ev	-4009.86248
PM7_Electronic_Energy_ev	-29632.41258
PM7_Dipole_Debye	3.705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.802
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	347.54
PM7_COSMO_Volue_cubic_ang	393.88
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	9.802
PM7_Energy_Gap_ev	9.024
PM7_Global_Hardness_ev	4.512
PM7_Global_Softness_ev	0.22163120567375885
PM7_Chemical_Potential_ev	-5.29
PM7_Electronigativity_ev	5.29
PM7_Back_Donation_Energy_ev	-1.128
PM7_Electrophilicity_ev	3.1010749113475176
OPENEYE_Name	3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILES	c1cc(ccc1C2=C(C(=O)OC2(C)C)OCC3CC3)S(=O)(=O)C
Canonical_SMILES	O=C1OC(C(=C1OCC1CC1)c1ccc(cc1)S(=O)(=O)C)(C)C
InChI	1/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
InChI_3D	1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
AuxInfo	1/0/N:14,15,16,10,11,1,2,3,4,17,12,5,6,7,8,9,13,18,19,20,22,21,23/E:(1,2)(4,5)(6,7)(8,9)(19,20)/CRV:23.6/rA:43nCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;s8;;s10;s10s11;s7;s13;s13;;s12;d9;;;s9s13;s8s17;s6s16d19d20;s1;s2;s3;s4;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:2.0213,-1.3108,0;.6164,-2.3289,0;2.6111,-2.1247,0;1.2063,-3.1429,0;1.0269,-1.417,0;2.2066,-3.0449,0;;-1.0015,0,0;-1.308,.9518,0;-4.603,-1.4797,0;-5.297,-.7597,0;-4.3249,-.5172,0;.3118,.9518,0;1.1884,2.4664,0;1.2246,.5435,0;3.3803,-4.6643,0;-2.5847,-.7024,0;-2.2592,1.2604,0;3.6032,-3.2678,0;1.9837,-4.4414,0;-.5007,1.5426,0;-1.5903,-.8082,0;2.7934,-3.8546,0;2.2245,-.854,0;.119,-2.3799,0;3.1083,-2.0716,0;1.001,-3.5988,0;-4.8974,-1.8838,0;-4.154,-1.6996,0;-5.5003,-.3029,0;-5.7117,-1.0391,0;-4.3595,-.0184,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;1.0205,.0871,0;1.4288,.9999,0;1.6811,.3393,0;3.7851,-4.3709,0;2.9754,-4.9577,0;3.6737,-5.0692,0;-2.6376,-1.1996,0;-2.5318,-.2052,0;
Duplicates	DB09217
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09217.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09217.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09217.sdf