CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04807_t0 (5137)

Formula C₁₇H₂₃NO₁₁S

MW 449.43

InChIKey HQYVHBCTLFPWRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.18

logP -1.632

PSA 224.03

MR 100.749

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.71683

PM7_Total_Energy_ev -6006.08919

PM7_Electronic_Energy_ev -47798.13262

PM7_Dipole_Debye 9.22926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.271

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 410.91

PM7_COSMO_Volue_cubic_ang 481.18

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 9.271

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -5.198

PM7_Electronigativity_ev 5.198

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 3.3168676651117113

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{S})-2-(4-nitrophenoxy)-6-[[(2~{R},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]sulfanylmethyl]tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CSC3C(C(C(CO3)O)O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](CS[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)Oc1ccc(cc1)[N](=O)O

InChI 1/C17H23NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2

InChI_3D 1S/C17H24NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2,(H,25,26)/t9-,10-,11+,12-,13+,14-,15-,16-,17-/m1/s1

AuxInfo 1/0/N:1,2,3,4,7,17,5,6,8,14,9,11,10,12,13,15,16,18,23,24,26,25,27,28,19,20,21,29,22,30/E:(1,2)(3,4)(25,26)/CRV:18.5/rA:53cCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;;s10;s10;s9;s11;s12;s13;s14;s5;s18;d18;s7s16;s14s15;s8;s9;s10;s11;s12;s13;s6s15;s16s17;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s23;s24;s25;s26;s27;s28;/rC:-1.7469,7.6855,0;-2.6321,6.1933,0;-.8823,7.1727,0;-1.7675,5.6805,0;-2.6173,7.1933,0;-.8883,6.1676,0;-.8675,1.5027,0;-.8675,.4975,0;;2.4787,6.7278,0;2.8161,5.7864,0;1.4958,6.9121,0;.8675,.4975,0;2.1639,5.0215,0;.8437,6.1471,0;.8675,1.5027,0;1.5589,3.3794,0;-3.4774,7.7034,0;-4.3493,7.2137,0;-3.4656,8.7034,0;0,2.0104,0;1.1744,5.198,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.4942,8.4777,0;4.3368,6.6524,0;.6342,7.4197,0;2.5912,.7997,0;-.0282,5.6574,0;1.2132,2.441,0;-1.7417,8.1855,0;-3.0683,5.9491,0;-.4471,7.4189,0;-1.7749,5.1805,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.9717,6.8112,0;3.1348,5.4012,0;1.6714,7.3802,0;1.0376,.0273,0;2.5955,4.7689,0;.526,6.5333,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9294,8.7239,0;4.7683,6.3998,0;.6387,7.9197,0;2.9122,.4164,0;

Duplicates DB04807_t0;DB04807_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04807_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04807_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04807_t0.sdf

Formula	C₁₇H₂₃NO₁₁S
MW	449.43
InChIKey	HQYVHBCTLFPWRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.18
logP	-1.632
PSA	224.03
MR	100.749
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.71683
PM7_Total_Energy_ev	-6006.08919
PM7_Electronic_Energy_ev	-47798.13262
PM7_Dipole_Debye	9.22926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.271
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	410.91
PM7_COSMO_Volue_cubic_ang	481.18
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	9.271
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-5.198
PM7_Electronigativity_ev	5.198
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	3.3168676651117113
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{S})-2-(4-nitrophenoxy)-6-[[(2~{R},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]sulfanylmethyl]tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CSC3C(C(C(CO3)O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CS[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)Oc1ccc(cc1)[N](=O)O
InChI	1/C17H23NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2
InChI_3D	1S/C17H24NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2,(H,25,26)/t9-,10-,11+,12-,13+,14-,15-,16-,17-/m1/s1
AuxInfo	1/0/N:1,2,3,4,7,17,5,6,8,14,9,11,10,12,13,15,16,18,23,24,26,25,27,28,19,20,21,29,22,30/E:(1,2)(3,4)(25,26)/CRV:18.5/rA:53cCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;;s10;s10;s9;s11;s12;s13;s14;s5;s18;d18;s7s16;s14s15;s8;s9;s10;s11;s12;s13;s6s15;s16s17;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s23;s24;s25;s26;s27;s28;/rC:-1.7469,7.6855,0;-2.6321,6.1933,0;-.8823,7.1727,0;-1.7675,5.6805,0;-2.6173,7.1933,0;-.8883,6.1676,0;-.8675,1.5027,0;-.8675,.4975,0;;2.4787,6.7278,0;2.8161,5.7864,0;1.4958,6.9121,0;.8675,.4975,0;2.1639,5.0215,0;.8437,6.1471,0;.8675,1.5027,0;1.5589,3.3794,0;-3.4774,7.7034,0;-4.3493,7.2137,0;-3.4656,8.7034,0;0,2.0104,0;1.1744,5.198,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.4942,8.4777,0;4.3368,6.6524,0;.6342,7.4197,0;2.5912,.7997,0;-.0282,5.6574,0;1.2132,2.441,0;-1.7417,8.1855,0;-3.0683,5.9491,0;-.4471,7.4189,0;-1.7749,5.1805,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.9717,6.8112,0;3.1348,5.4012,0;1.6714,7.3802,0;1.0376,.0273,0;2.5955,4.7689,0;.526,6.5333,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9294,8.7239,0;4.7683,6.3998,0;.6387,7.9197,0;2.9122,.4164,0;
Duplicates	DB04807_t0;DB04807_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04807_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04807_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04807_t0.sdf