CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12214 (9959)

Formula C₂₃H₃₀O₆S

MW 434.55

InChIKey WHSOLWOTCHFFBK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.2246

PSA 124.68

MR 117.777

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.69106

PM7_Total_Energy_ev -5178.52617

PM7_Electronic_Energy_ev -44584.0411

PM7_Dipole_Debye 4.60661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 439.25

PM7_COSMO_Volue_cubic_ang 520.02

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -4.4275

PM7_Electronigativity_ev 4.4275

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 2.321226317347543

OPENEYE_Name (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methyl-phenyl]-6-(hydroxymethyl)tetrahydrothiopyran-3,4,5-triol

SMILES c1cc(ccc1Cc2cc(c(cc2C)OC)C3C(C(C(C(S3)CO)O)O)O)OCC

Canonical_SMILES CCOc1ccc(cc1)Cc1cc(c(cc1C)OC)[C@@H]1S[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C23H30O6S/c1-4-29-16-7-5-14(6-8-16)10-15-11-17(18(28-3)9-13(15)2)23-22(27)21(26)20(25)19(12-24)30-23/h5-9,11,19-27H,4,10,12H2,1-3H3

InChI_3D 1S/C23H30O6S/c1-4-29-16-7-5-14(6-8-16)10-15-11-17(18(28-3)9-13(15)2)23-22(27)21(26)20(25)19(12-24)30-23/h5-9,11,19-27H,4,10,12H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1

AuxInfo 1/0/N:19,18,20,23,1,2,3,4,6,21,5,22,10,8,9,11,7,12,17,16,15,14,13,27,26,25,24,28,29,30/E:(5,6)(7,8)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5;s6d9;s3d4;d6s7;s7;s13;s14;s15;s16;s10;;;s8s9;s17;s19;s14;s15;s16;s22;s12s20;s11s23;s13s17;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;/rC:-5.5732,-1.9848,0;-3.94,-2.5702,0;-5.9124,-2.9311,0;-4.2791,-3.5165,0;-2.9295,.2492,0;-4.2236,1.7808,0;-2.5903,1.1954,0;-4.5887,-1.8092,0;-3.9139,.0735,0;-4.5627,.8345,0;-5.267,-3.7017,0;-3.2356,1.966,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-5.5464,.6546,0;-7.5723,-5.0001,0;-3.5448,3.6703,0;-4.2513,-.8678,0;1.4725,3.1448,0;-6.5884,-4.8216,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-2.8983,2.9074,0;-5.6044,-4.6431,0;0,2.0104,0;-5.8959,-1.6029,0;-3.4481,-2.4803,0;-6.4046,-3.0189,0;-3.9547,-3.897,0;-2.6067,-.1327,0;-4.548,2.1613,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-5.6364,1.1465,0;-5.4565,.1628,0;-6.0382,.5647,0;-7.6616,-4.5081,0;-7.4831,-5.492,0;-8.0643,-5.0893,0;-3.9262,3.347,0;-3.1634,3.9936,0;-3.8681,4.0517,0;-3.7807,-1.0365,0;-4.722,-.6991,0;1.0033,3.3177,0;1.9417,2.9719,0;-6.4991,-5.3135,0;-6.6776,-4.3296,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates DB12214

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12214.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12214.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12214.sdf

Formula	C₂₃H₃₀O₆S
MW	434.55
InChIKey	WHSOLWOTCHFFBK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.2246
PSA	124.68
MR	117.777
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.69106
PM7_Total_Energy_ev	-5178.52617
PM7_Electronic_Energy_ev	-44584.0411
PM7_Dipole_Debye	4.60661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	439.25
PM7_COSMO_Volue_cubic_ang	520.02
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-4.4275
PM7_Electronigativity_ev	4.4275
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	2.321226317347543
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methyl-phenyl]-6-(hydroxymethyl)tetrahydrothiopyran-3,4,5-triol
SMILES	c1cc(ccc1Cc2cc(c(cc2C)OC)C3C(C(C(C(S3)CO)O)O)O)OCC
Canonical_SMILES	CCOc1ccc(cc1)Cc1cc(c(cc1C)OC)[C@@H]1S[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C23H30O6S/c1-4-29-16-7-5-14(6-8-16)10-15-11-17(18(28-3)9-13(15)2)23-22(27)21(26)20(25)19(12-24)30-23/h5-9,11,19-27H,4,10,12H2,1-3H3
InChI_3D	1S/C23H30O6S/c1-4-29-16-7-5-14(6-8-16)10-15-11-17(18(28-3)9-13(15)2)23-22(27)21(26)20(25)19(12-24)30-23/h5-9,11,19-27H,4,10,12H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1
AuxInfo	1/0/N:19,18,20,23,1,2,3,4,6,21,5,22,10,8,9,11,7,12,17,16,15,14,13,27,26,25,24,28,29,30/E:(5,6)(7,8)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5;s6d9;s3d4;d6s7;s7;s13;s14;s15;s16;s10;;;s8s9;s17;s19;s14;s15;s16;s22;s12s20;s11s23;s13s17;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;/rC:-5.5732,-1.9848,0;-3.94,-2.5702,0;-5.9124,-2.9311,0;-4.2791,-3.5165,0;-2.9295,.2492,0;-4.2236,1.7808,0;-2.5903,1.1954,0;-4.5887,-1.8092,0;-3.9139,.0735,0;-4.5627,.8345,0;-5.267,-3.7017,0;-3.2356,1.966,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-5.5464,.6546,0;-7.5723,-5.0001,0;-3.5448,3.6703,0;-4.2513,-.8678,0;1.4725,3.1448,0;-6.5884,-4.8216,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-2.8983,2.9074,0;-5.6044,-4.6431,0;0,2.0104,0;-5.8959,-1.6029,0;-3.4481,-2.4803,0;-6.4046,-3.0189,0;-3.9547,-3.897,0;-2.6067,-.1327,0;-4.548,2.1613,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-5.6364,1.1465,0;-5.4565,.1628,0;-6.0382,.5647,0;-7.6616,-4.5081,0;-7.4831,-5.492,0;-8.0643,-5.0893,0;-3.9262,3.347,0;-3.1634,3.9936,0;-3.8681,4.0517,0;-3.7807,-1.0365,0;-4.722,-.6991,0;1.0033,3.3177,0;1.9417,2.9719,0;-6.4991,-5.3135,0;-6.6776,-4.3296,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	DB12214
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12214.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12214.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12214.sdf