CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02422 (2693)

Formula C₁₃H₂₄O₁₀S

MW 372.39

InChIKey WAYOKHSZGNFKSX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.52

logP -4.0265

PSA 194.6

MR 79.3556

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -414.44852

PM7_Total_Energy_ev -5049.86795

PM7_Electronic_Energy_ev -38398.47064

PM7_Dipole_Debye 3.3604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 346.59

PM7_COSMO_Volue_cubic_ang 409.33

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 2.8186207858637524

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]sulfanyl-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)SC2C(C(C(OC2OC)CO)O)O)CO)O)O

Canonical_SMILES CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1S[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O

InChI 1/C13H24O10S/c1-21-12-11(9(19)7(17)4(2-14)22-12)24-13-10(20)8(18)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3

InChI_3D 1S/C13H24O10S/c1-21-12-11(9(19)7(17)4(2-14)22-12)24-13-10(20)8(18)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11+,12+,13-/m1/s1

AuxInfo 1/0/N:11,12,13,7,8,3,4,1,2,5,6,9,10,21,22,18,19,16,17,20,23,14,15,24/rA:48cCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s4;s3;s6;s5;;s7;s8;s7s9;s8s10;s1;s2;s3;s4;s5;s12;s13;s9s11;s6s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:;2.4626,4.8479,0;-.8675,.4975,0;2.1279,5.7903,0;.8675,.4975,0;1.8182,4.0831,0;1.1388,5.9697,0;-.8675,1.5027,0;.8292,4.2625,0;.8675,1.5027,0;-1.1408,3.9171,0;-.369,6.858,0;-2.5903,1.1954,0;.4844,5.2067,0;0,2.0104,0;1.1236,-1.3417,0;3.5821,3.5029,0;-1.4629,-1.1481,0;3.8533,6.0824,0;2.5912,.7997,0;-1.2305,7.3657,0;-3.5748,1.0198,0;-.1558,4.0898,0;1.2132,2.441,0;-.321,-.3833,0;2.897,5.0954,0;-1.36,.5838,0;2.1308,6.2903,0;1.0376,.0273,0;2.2505,3.8319,0;1.313,6.4383,0;-1.0404,1.9719,0;.8277,3.7625,0;1.3597,1.4149,0;-1.2271,4.4096,0;-1.0545,3.4247,0;-1.6333,3.8308,0;-.1151,7.2888,0;-.6228,6.4272,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;4.0749,3.5878,0;-1.9551,-1.2359,0;4.0275,6.551,0;2.9122,.4164,0;-1.2261,7.8656,0;-3.7449,.5497,0;

Duplicates DB02422

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02422.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02422.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02422.sdf

Formula	C₁₃H₂₄O₁₀S
MW	372.39
InChIKey	WAYOKHSZGNFKSX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.52
logP	-4.0265
PSA	194.6
MR	79.3556
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-414.44852
PM7_Total_Energy_ev	-5049.86795
PM7_Electronic_Energy_ev	-38398.47064
PM7_Dipole_Debye	3.3604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	346.59
PM7_COSMO_Volue_cubic_ang	409.33
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	2.8186207858637524
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]sulfanyl-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)SC2C(C(C(OC2OC)CO)O)O)CO)O)O
Canonical_SMILES	CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1S[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C13H24O10S/c1-21-12-11(9(19)7(17)4(2-14)22-12)24-13-10(20)8(18)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3
InChI_3D	1S/C13H24O10S/c1-21-12-11(9(19)7(17)4(2-14)22-12)24-13-10(20)8(18)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11+,12+,13-/m1/s1
AuxInfo	1/0/N:11,12,13,7,8,3,4,1,2,5,6,9,10,21,22,18,19,16,17,20,23,14,15,24/rA:48cCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s4;s3;s6;s5;;s7;s8;s7s9;s8s10;s1;s2;s3;s4;s5;s12;s13;s9s11;s6s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:;2.4626,4.8479,0;-.8675,.4975,0;2.1279,5.7903,0;.8675,.4975,0;1.8182,4.0831,0;1.1388,5.9697,0;-.8675,1.5027,0;.8292,4.2625,0;.8675,1.5027,0;-1.1408,3.9171,0;-.369,6.858,0;-2.5903,1.1954,0;.4844,5.2067,0;0,2.0104,0;1.1236,-1.3417,0;3.5821,3.5029,0;-1.4629,-1.1481,0;3.8533,6.0824,0;2.5912,.7997,0;-1.2305,7.3657,0;-3.5748,1.0198,0;-.1558,4.0898,0;1.2132,2.441,0;-.321,-.3833,0;2.897,5.0954,0;-1.36,.5838,0;2.1308,6.2903,0;1.0376,.0273,0;2.2505,3.8319,0;1.313,6.4383,0;-1.0404,1.9719,0;.8277,3.7625,0;1.3597,1.4149,0;-1.2271,4.4096,0;-1.0545,3.4247,0;-1.6333,3.8308,0;-.1151,7.2888,0;-.6228,6.4272,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;4.0749,3.5878,0;-1.9551,-1.2359,0;4.0275,6.551,0;2.9122,.4164,0;-1.2261,7.8656,0;-3.7449,.5497,0;
Duplicates	DB02422
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02422.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02422.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02422.sdf