CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08907 (8529)

Formula C₂₄H₂₅FO₅S

MW 444.52

InChIKey XTNGUQKDFGDXSJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 2.9683

PSA 118.39

MR 116.751

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.61684

PM7_Total_Energy_ev -5404.01716

PM7_Electronic_Energy_ev -44640.73429

PM7_Dipole_Debye 2.64321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 439.71

PM7_COSMO_Volue_cubic_ang 518.18

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -4.987

PM7_Electronigativity_ev 4.987

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 2.961439509407002

OPENEYE_Name (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methyl-phenyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1c2ccc(s2)Cc3cc(ccc3C)C4C(C(C(C(O4)CO)O)O)O)F

Canonical_SMILES OC[C@H]1O[C@@H](c2ccc(c(c2)Cc2ccc(s2)c2ccc(cc2)F)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3

InChI_3D 1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1

AuxInfo 1/0/N:22,4,3,1,2,5,6,8,7,9,23,24,12,10,11,13,14,16,21,15,20,19,18,17,30,29,28,27,26,25,31/E:(4,5)(6,7)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;;s1d2;s3d9;s4;s9d12;s5d6;d7s10;d8;s11;s17;s18;s19;s20;s12;s13s16;s21;s17s21;s18;s19;s20;s24;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s26;s27;s28;s29;/rC:-7.8558,3.7921,0;-7.0942,2.2332,0;-.5745,3.2106,0;-.9162,4.1504,0;-8.759,3.3508,0;-7.9974,1.7919,0;-5.9595,4.6554,0;-4.9679,4.7958,0;-2.2036,2.6131,0;-7.028,3.231,0;-1.2132,2.441,0;-1.9065,4.3225,0;-2.5553,3.5547,0;-8.8344,2.3485,0;-6.1295,3.67,0;-4.5257,3.8971,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-2.2481,5.2624,0;-3.5405,3.7259,0;1.4725,3.1448,0;0,2.0104,0;-2.5912,.7997,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-9.7329,1.9095,0;-5.2473,3.1982,0;-7.8206,4.2908,0;-6.6791,1.9545,0;-.0819,3.125,0;-.5952,4.5338,0;-9.1729,3.6314,0;-8.0305,1.293,0;-6.3077,5.0142,0;-4.7342,5.2378,0;-2.5229,2.2284,0;-1.3597,1.4149,0;-1.0376,.0273,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.7782,5.4332,0;-2.718,5.0916,0;-2.4189,5.7323,0;-3.4549,4.2186,0;-3.6261,3.2333,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.9122,.4164,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates DB08907

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08907.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08907.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08907.sdf

Formula	C₂₄H₂₅FO₅S
MW	444.52
InChIKey	XTNGUQKDFGDXSJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	2.9683
PSA	118.39
MR	116.751
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.61684
PM7_Total_Energy_ev	-5404.01716
PM7_Electronic_Energy_ev	-44640.73429
PM7_Dipole_Debye	2.64321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	439.71
PM7_COSMO_Volue_cubic_ang	518.18
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-4.987
PM7_Electronigativity_ev	4.987
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	2.961439509407002
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methyl-phenyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1c2ccc(s2)Cc3cc(ccc3C)C4C(C(C(C(O4)CO)O)O)O)F
Canonical_SMILES	OC[C@H]1O[C@@H](c2ccc(c(c2)Cc2ccc(s2)c2ccc(cc2)F)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3
InChI_3D	1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
AuxInfo	1/0/N:22,4,3,1,2,5,6,8,7,9,23,24,12,10,11,13,14,16,21,15,20,19,18,17,30,29,28,27,26,25,31/E:(4,5)(6,7)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;;s1d2;s3d9;s4;s9d12;s5d6;d7s10;d8;s11;s17;s18;s19;s20;s12;s13s16;s21;s17s21;s18;s19;s20;s24;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s26;s27;s28;s29;/rC:-7.8558,3.7921,0;-7.0942,2.2332,0;-.5745,3.2106,0;-.9162,4.1504,0;-8.759,3.3508,0;-7.9974,1.7919,0;-5.9595,4.6554,0;-4.9679,4.7958,0;-2.2036,2.6131,0;-7.028,3.231,0;-1.2132,2.441,0;-1.9065,4.3225,0;-2.5553,3.5547,0;-8.8344,2.3485,0;-6.1295,3.67,0;-4.5257,3.8971,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-2.2481,5.2624,0;-3.5405,3.7259,0;1.4725,3.1448,0;0,2.0104,0;-2.5912,.7997,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-9.7329,1.9095,0;-5.2473,3.1982,0;-7.8206,4.2908,0;-6.6791,1.9545,0;-.0819,3.125,0;-.5952,4.5338,0;-9.1729,3.6314,0;-8.0305,1.293,0;-6.3077,5.0142,0;-4.7342,5.2378,0;-2.5229,2.2284,0;-1.3597,1.4149,0;-1.0376,.0273,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.7782,5.4332,0;-2.718,5.0916,0;-2.4189,5.7323,0;-3.4549,4.2186,0;-3.6261,3.2333,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.9122,.4164,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	DB08907
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08907.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08907.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08907.sdf