CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12895 (10666)

Formula C₂₈H₃₀F₂N₆O₈S

MW 648.64

InChIKey YGIDGBAHDZEYMT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 14

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.26

logP -0.1246

PSA 226.56

MR 151.816

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.06039

PM7_Total_Energy_ev -8427.29319

PM7_Electronic_Energy_ev -79323.34959

PM7_Dipole_Debye 5.16226

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 583.38

PM7_COSMO_Volue_cubic_ang 697.73

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -5.31

PM7_Electronigativity_ev 5.31

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 3.3423541963015646

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-6-(hydroxymethyl)tetrahydropyran-3,5-diol

SMILES c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)n5cc(nn5)c6cccc(c6)F)O)CO)O

Canonical_SMILES OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)n2nnc(c2)c2cccc(c2)F)O)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cccc(c1)F)O

InChI 1/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2

InChI_3D 1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,27,28,11,12,13,14,15,16,23,24,17,18,19,20,21,22,25,26,43,44,29,30,31,32,33,34,41,42,37,38,39,40,35,36,45/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d5s7;d6s8;d9s11;d10s12;;;s17;s18;s17;s18;s19;s20;s21;s22;s23;s24;s15;s16;d29;d30;s9s17s31;s10s18s32;s23s25;s24s26;s19;s20;s21;s22;s27;s28;s13;s14;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s37;s38;s39;s40;s41;s42;/rC:-.4635,-3.4856,0;7.0641,10.3598,0;.1219,-2.6747,0;6.4788,9.549,0;-1.4632,-3.3806,0;8.0639,10.2549,0;-1.2821,-1.6551,0;7.8827,8.5294,0;;6.6007,6.8743,0;-.2823,-1.76,0;6.883,8.6343,0;-1.8775,-2.4649,0;8.4782,9.3392,0;.3065,-.9518,0;6.2942,7.8261,0;.8046,2.3408,0;5.7961,4.5335,0;.4575,3.2787,0;6.1432,3.5956,0;1.7894,2.1667,0;4.8113,4.7075,0;1.1017,4.0503,0;5.499,2.824,0;2.4336,2.9384,0;4.1671,3.9359,0;1.6897,5.6986,0;4.911,1.1757,0;1.308,-.9518,0;5.2927,7.8261,0;1.6198,0,0;4.9809,6.8743,0;.8073,.5908,0;5.7934,6.2835,0;2.093,3.8841,0;4.5076,2.9902,0;-1.0541,2.397,0;7.6548,4.4773,0;3.3063,1.2941,0;3.2944,5.5802,0;2.0257,6.6404,0;4.575,.2338,0;-2.8721,-2.3605,0;9.4728,9.2348,0;3.3003,3.4371,0;-.2594,-3.942,0;6.8601,10.8163,0;.6191,-2.7269,0;5.9815,9.6012,0;-1.7558,-3.786,0;8.3565,10.6603,0;-1.4841,-1.1978,0;8.0848,8.072,0;-.4756,.1543,0;7.0763,6.72,0;.3125,2.2523,0;6.2882,4.622,0;.1348,3.6606,0;6.4659,3.2137,0;1.6186,1.6968,0;4.982,5.1775,0;.6676,4.2984,0;5.9331,2.5759,0;2.7552,2.5555,0;3.8455,4.3187,0;1.2187,5.8666,0;2.1606,5.5306,0;5.3819,1.0077,0;4.4401,1.3437,0;-1.4882,2.645,0;8.0889,4.2292,0;3.307,.7941,0;3.2936,6.0802,0;1.7018,7.0214,0;4.8989,-.1471,0;

Duplicates DB12895

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12895.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12895.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12895.sdf

Formula	C₂₈H₃₀F₂N₆O₈S
MW	648.64
InChIKey	YGIDGBAHDZEYMT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	14
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.26
logP	-0.1246
PSA	226.56
MR	151.816
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.06039
PM7_Total_Energy_ev	-8427.29319
PM7_Electronic_Energy_ev	-79323.34959
PM7_Dipole_Debye	5.16226
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	583.38
PM7_COSMO_Volue_cubic_ang	697.73
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-5.31
PM7_Electronigativity_ev	5.31
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	3.3423541963015646
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-6-(hydroxymethyl)tetrahydropyran-3,5-diol
SMILES	c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)n5cc(nn5)c6cccc(c6)F)O)CO)O
Canonical_SMILES	OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)n2nnc(c2)c2cccc(c2)F)O)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cccc(c1)F)O
InChI	1/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2
InChI_3D	1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,27,28,11,12,13,14,15,16,23,24,17,18,19,20,21,22,25,26,43,44,29,30,31,32,33,34,41,42,37,38,39,40,35,36,45/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d5s7;d6s8;d9s11;d10s12;;;s17;s18;s17;s18;s19;s20;s21;s22;s23;s24;s15;s16;d29;d30;s9s17s31;s10s18s32;s23s25;s24s26;s19;s20;s21;s22;s27;s28;s13;s14;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s37;s38;s39;s40;s41;s42;/rC:-.4635,-3.4856,0;7.0641,10.3598,0;.1219,-2.6747,0;6.4788,9.549,0;-1.4632,-3.3806,0;8.0639,10.2549,0;-1.2821,-1.6551,0;7.8827,8.5294,0;;6.6007,6.8743,0;-.2823,-1.76,0;6.883,8.6343,0;-1.8775,-2.4649,0;8.4782,9.3392,0;.3065,-.9518,0;6.2942,7.8261,0;.8046,2.3408,0;5.7961,4.5335,0;.4575,3.2787,0;6.1432,3.5956,0;1.7894,2.1667,0;4.8113,4.7075,0;1.1017,4.0503,0;5.499,2.824,0;2.4336,2.9384,0;4.1671,3.9359,0;1.6897,5.6986,0;4.911,1.1757,0;1.308,-.9518,0;5.2927,7.8261,0;1.6198,0,0;4.9809,6.8743,0;.8073,.5908,0;5.7934,6.2835,0;2.093,3.8841,0;4.5076,2.9902,0;-1.0541,2.397,0;7.6548,4.4773,0;3.3063,1.2941,0;3.2944,5.5802,0;2.0257,6.6404,0;4.575,.2338,0;-2.8721,-2.3605,0;9.4728,9.2348,0;3.3003,3.4371,0;-.2594,-3.942,0;6.8601,10.8163,0;.6191,-2.7269,0;5.9815,9.6012,0;-1.7558,-3.786,0;8.3565,10.6603,0;-1.4841,-1.1978,0;8.0848,8.072,0;-.4756,.1543,0;7.0763,6.72,0;.3125,2.2523,0;6.2882,4.622,0;.1348,3.6606,0;6.4659,3.2137,0;1.6186,1.6968,0;4.982,5.1775,0;.6676,4.2984,0;5.9331,2.5759,0;2.7552,2.5555,0;3.8455,4.3187,0;1.2187,5.8666,0;2.1606,5.5306,0;5.3819,1.0077,0;4.4401,1.3437,0;-1.4882,2.645,0;8.0889,4.2292,0;3.307,.7941,0;3.2936,6.0802,0;1.7018,7.0214,0;4.8989,-.1471,0;
Duplicates	DB12895
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12895.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12895.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12895.sdf