CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180622_s0 (96425)

Formula C₂₁H₂₃NO₉S

MW 465.47

InChIKey QNHCRERIIKDXAI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 1.1035

PSA 150.81

MR 114.822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.82546

PM7_Total_Energy_ev -5910.75499

PM7_Electronic_Energy_ev -52346.60378

PM7_Dipole_Debye 6.45134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -1.479

PM7_COSMO_Area_square_ang 429.09

PM7_COSMO_Volue_cubic_ang 525.11

PM7_Electron_Affinity_ev 1.479

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 7.2

PM7_Global_Hardness_ev 3.6

PM7_Global_Softness_ev 0.2777777777777778

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -0.9

PM7_Electrophilicity_ev 3.58281125

OPENEYE_Name [(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4-diacetoxy-5-(1,3-dioxoisoindolin-2-yl)-6-methylsulfanyl-tetrahydropyran-2-yl]methyl acetate

SMILES c1ccc2c(c1)C(=O)N(C2=O)C3C(C(C(OC3SC)COC(=O)C)OC(=O)C)OC(=O)C

Canonical_SMILES CS[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1N1C(=O)c2c(C1=O)cccc2)OC(=O)C)OC(=O)C

InChI 1/C21H23NO9S/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)16(21(31-15)32-4)22-19(26)13-7-5-6-8-14(13)20(22)27/h5-8,15-18,21H,9H2,1-4H3

InChI_3D 1S/C21H23NO9S/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)16(21(31-15)32-4)22-19(26)13-7-5-6-8-14(13)20(22)27/h5-8,15-18,21H,9H2,1-4H3/t15-,16-,17-,18+,21+/m0/s1

AuxInfo 1/0/N:19,18,17,20,1,2,3,4,21,11,10,9,5,6,15,12,14,13,7,8,16,22,27,26,25,23,24,31,30,29,28,32/E:(5,6)(7,8)(13,14)(19,20)(26,27)/rA:55cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;;s12;s13;s14;s12;s9;s10;s11;;s15;s7s8s12;d7;d8;d9;d10;d11;s15s16;s9s13;s10s14;s11s21;s16s20;s1;s2;s3;s4;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;4.481,2.8619,0;7.4965,2.6491,0;9.8263,-.0606,0;5.0358,-.5035,0;4.863,.4815,0;5.626,1.128,0;6.5712,.7861,0;5.9811,-.8454,0;3.9784,3.7265,0;7.9939,3.5166,0;10.8263,-.0547,0;7.5107,-2.134,0;8.3212,.7965,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;5.481,2.8649,0;7.999,1.7846,0;9.3314,-.9296,0;6.7536,-.2023,0;3.9836,1.9944,0;6.4965,2.6462,0;9.3212,.8024,0;6.7459,-1.4897,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.9495,-.996,0;4.3934,.31,0;5.2417,1.4479,0;6.6561,1.2789,0;5.7311,-1.2784,0;3.5462,3.4752,0;4.4107,3.9778,0;3.7271,4.1588,0;8.4276,3.2679,0;7.5601,3.7654,0;8.2426,3.9504,0;10.8292,-.5547,0;10.8233,.4453,0;11.3263,-.0517,0;7.8328,-1.7516,0;7.1885,-2.5164,0;7.8931,-2.4561,0;8.3241,.2965,0;8.3182,1.2965,0;

Duplicates ChEBI180622_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180622_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180622_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180622_s0.sdf

Formula	C₂₁H₂₃NO₉S
MW	465.47
InChIKey	QNHCRERIIKDXAI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	1.1035
PSA	150.81
MR	114.822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.82546
PM7_Total_Energy_ev	-5910.75499
PM7_Electronic_Energy_ev	-52346.60378
PM7_Dipole_Debye	6.45134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-1.479
PM7_COSMO_Area_square_ang	429.09
PM7_COSMO_Volue_cubic_ang	525.11
PM7_Electron_Affinity_ev	1.479
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	7.2
PM7_Global_Hardness_ev	3.6
PM7_Global_Softness_ev	0.2777777777777778
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-0.9
PM7_Electrophilicity_ev	3.58281125
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4-diacetoxy-5-(1,3-dioxoisoindolin-2-yl)-6-methylsulfanyl-tetrahydropyran-2-yl]methyl acetate
SMILES	c1ccc2c(c1)C(=O)N(C2=O)C3C(C(C(OC3SC)COC(=O)C)OC(=O)C)OC(=O)C
Canonical_SMILES	CS[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1N1C(=O)c2c(C1=O)cccc2)OC(=O)C)OC(=O)C
InChI	1/C21H23NO9S/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)16(21(31-15)32-4)22-19(26)13-7-5-6-8-14(13)20(22)27/h5-8,15-18,21H,9H2,1-4H3
InChI_3D	1S/C21H23NO9S/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)16(21(31-15)32-4)22-19(26)13-7-5-6-8-14(13)20(22)27/h5-8,15-18,21H,9H2,1-4H3/t15-,16-,17-,18+,21+/m0/s1
AuxInfo	1/0/N:19,18,17,20,1,2,3,4,21,11,10,9,5,6,15,12,14,13,7,8,16,22,27,26,25,23,24,31,30,29,28,32/E:(5,6)(7,8)(13,14)(19,20)(26,27)/rA:55cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;;s12;s13;s14;s12;s9;s10;s11;;s15;s7s8s12;d7;d8;d9;d10;d11;s15s16;s9s13;s10s14;s11s21;s16s20;s1;s2;s3;s4;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;4.481,2.8619,0;7.4965,2.6491,0;9.8263,-.0606,0;5.0358,-.5035,0;4.863,.4815,0;5.626,1.128,0;6.5712,.7861,0;5.9811,-.8454,0;3.9784,3.7265,0;7.9939,3.5166,0;10.8263,-.0547,0;7.5107,-2.134,0;8.3212,.7965,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;5.481,2.8649,0;7.999,1.7846,0;9.3314,-.9296,0;6.7536,-.2023,0;3.9836,1.9944,0;6.4965,2.6462,0;9.3212,.8024,0;6.7459,-1.4897,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.9495,-.996,0;4.3934,.31,0;5.2417,1.4479,0;6.6561,1.2789,0;5.7311,-1.2784,0;3.5462,3.4752,0;4.4107,3.9778,0;3.7271,4.1588,0;8.4276,3.2679,0;7.5601,3.7654,0;8.2426,3.9504,0;10.8292,-.5547,0;10.8233,.4453,0;11.3263,-.0517,0;7.8328,-1.7516,0;7.1885,-2.5164,0;7.8931,-2.4561,0;8.3241,.2965,0;8.3182,1.2965,0;
Duplicates	ChEBI180622_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180622_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180622_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180622_s0.sdf