CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186942_t0 (2528824)

Formula C₂₁H₂₅NO₈S

MW 451.49

InChIKey AVOUTFHIDWVEAR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 1.9784

PSA 174.34

MR 115.277

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.6411

PM7_Total_Energy_ev -5638.55103

PM7_Electronic_Energy_ev -42478.22013

PM7_Dipole_Debye 5.92788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -1.339

PM7_COSMO_Area_square_ang 456.78

PM7_COSMO_Volue_cubic_ang 506.96

PM7_Electron_Affinity_ev 1.339

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 3.5385184750919003

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[3-[4-(4-nitrophenyl)phenoxy]propylsulfanyl]tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1c2ccc(cc2)OCCCSC3C(C(C(C(O3)CO)O)O)O)[N+](=O)[O-]

Canonical_SMILES OC[C@H]1O[C@@H](SCCCOc2ccc(cc2)c2ccc(cc2)[N](=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H25NO8S/c23-12-17-18(24)19(25)20(26)21(30-17)31-11-1-10-29-16-8-4-14(5-9-16)13-2-6-15(7-3-13)22(27)28/h2-9,17-21,23-26H,1,10-12H2

InChI_3D 1S/C21H26NO8S/c23-12-17-18(24)19(25)20(26)21(30-17)31-11-1-10-29-16-8-4-14(5-9-16)13-2-6-15(7-3-13)22(27)28/h2-9,17-21,23-26H,1,10-12H2,(H,27,28)/t17-,18-,19+,20-,21+/m1/s1

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,20,21,18,9,10,11,12,16,14,13,15,17,22,29,27,26,28,23,24,30,25,31/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:22.5/rA:56cCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;s13;s13;s14;s15;s16;;s19;s19;s11;s22;d22;s16s17;s13;s14;s15;s18;s12s20;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s28;s29;/rC:6.8913,7.8146,0;7.1858,6.1048,0;5.2198,5.7661,0;4.9252,7.4759,0;7.8819,7.9853,0;8.1764,6.2755,0;4.2292,5.5955,0;3.9346,7.3053,0;6.5483,6.8753,0;5.5628,6.7055,0;8.5295,7.2166,0;3.5816,6.3642,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.9046,4.3177,0;2.2504,5.2561,0;1.5589,3.3794,0;9.5149,7.3863,0;9.8607,8.3247,0;10.1547,6.6178,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;1.2132,2.441,0;6.5708,8.1984,0;7.0123,5.6359,0;5.5402,5.3823,0;5.0988,7.9448,0;8.0533,8.455,0;8.4952,5.8902,0;4.0577,5.1258,0;3.6159,7.6905,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.3738,4.1449,0;1.4355,4.4906,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates CHEMBL5186942_t0;CHEMBL5186942_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186942_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186942_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186942_t0.sdf

Formula	C₂₁H₂₅NO₈S
MW	451.49
InChIKey	AVOUTFHIDWVEAR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	1.9784
PSA	174.34
MR	115.277
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.6411
PM7_Total_Energy_ev	-5638.55103
PM7_Electronic_Energy_ev	-42478.22013
PM7_Dipole_Debye	5.92788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-1.339
PM7_COSMO_Area_square_ang	456.78
PM7_COSMO_Volue_cubic_ang	506.96
PM7_Electron_Affinity_ev	1.339
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	3.5385184750919003
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[3-[4-(4-nitrophenyl)phenoxy]propylsulfanyl]tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1c2ccc(cc2)OCCCSC3C(C(C(C(O3)CO)O)O)O)[N+](=O)[O-]
Canonical_SMILES	OC[C@H]1O[C@@H](SCCCOc2ccc(cc2)c2ccc(cc2)[N](=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H25NO8S/c23-12-17-18(24)19(25)20(26)21(30-17)31-11-1-10-29-16-8-4-14(5-9-16)13-2-6-15(7-3-13)22(27)28/h2-9,17-21,23-26H,1,10-12H2
InChI_3D	1S/C21H26NO8S/c23-12-17-18(24)19(25)20(26)21(30-17)31-11-1-10-29-16-8-4-14(5-9-16)13-2-6-15(7-3-13)22(27)28/h2-9,17-21,23-26H,1,10-12H2,(H,27,28)/t17-,18-,19+,20-,21+/m1/s1
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,20,21,18,9,10,11,12,16,14,13,15,17,22,29,27,26,28,23,24,30,25,31/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:22.5/rA:56cCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;s13;s13;s14;s15;s16;;s19;s19;s11;s22;d22;s16s17;s13;s14;s15;s18;s12s20;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s28;s29;/rC:6.8913,7.8146,0;7.1858,6.1048,0;5.2198,5.7661,0;4.9252,7.4759,0;7.8819,7.9853,0;8.1764,6.2755,0;4.2292,5.5955,0;3.9346,7.3053,0;6.5483,6.8753,0;5.5628,6.7055,0;8.5295,7.2166,0;3.5816,6.3642,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.9046,4.3177,0;2.2504,5.2561,0;1.5589,3.3794,0;9.5149,7.3863,0;9.8607,8.3247,0;10.1547,6.6178,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;1.2132,2.441,0;6.5708,8.1984,0;7.0123,5.6359,0;5.5402,5.3823,0;5.0988,7.9448,0;8.0533,8.455,0;8.4952,5.8902,0;4.0577,5.1258,0;3.6159,7.6905,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.3738,4.1449,0;1.4355,4.4906,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	CHEMBL5186942_t0;CHEMBL5186942_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186942_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186942_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186942_t0.sdf