CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6346 (2759)

Formula C₃₁H₃₉NO₁₀S

MW 617.71

InChIKey BGKAKFOJZRBENJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 9

Number_Bonds 90

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 15

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.16

logP 0.6914

PSA 181.94

MR 155.175

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.37674

PM7_Total_Energy_ev -7648.56076

PM7_Electronic_Energy_ev -83638.65309

PM7_Dipole_Debye 7.87765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 517.48

PM7_COSMO_Volue_cubic_ang 686.09

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 2.881036236584503

OPENEYE_Name (1~{S},2~{S},3~{S},5~{R},6~{R},9~{R},10~{R},12~{S},14~{R},16~{R},18~{S},20~{R},22~{S},23~{R},25~{R})-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2~{H}-furan-3-yl)spiro[11,17,19,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosane-22,2'-5~{H}-thiazole]-4-one

SMILES C1=C(COC1=O)C2CCC3(C2(C(=O)C(C4C35C(O5)CC6C4(CC7C(C6)OC8C(O7)(C9(CC(O8)C)N=CCS9)O)C)O)C)O

Canonical_SMILES C[C@H]1O[C@H]2O[C@@H]3C[C@@H]4C[C@@H]5O[C@@]65[C@@H]([C@]4(C[C@H]3O[C@]2([C@]2(C1)SCC=N2)O)C)[C@H](O)C(=O)[C@]1([C@]6(O)CC[C@@H]1C1=CC(=O)OC1)C

InChI 1/C31H39NO10S/c1-14-11-29(32-6-7-43-29)31(37)25(39-14)40-18-9-16-10-20-30(42-20)23(26(16,2)12-19(18)41-31)22(34)24(35)27(3)17(4-5-28(27,30)36)15-8-21(33)38-13-15/h6,8,14,16-20,22-23,25,34,36-37H,4-5,7,9-13H2,1-3H3

InChI_3D 1S/C31H39NO10S/c1-14-11-29(32-6-7-43-29)31(37)25(39-14)40-18-9-16-10-20-30(42-20)23(26(16,2)12-19(18)41-31)22(34)24(35)27(3)17(4-5-28(27,30)36)15-8-21(33)38-13-15/h6,8,14,16-20,22-23,25,34,36-37H,4-5,7,9-13H2,1-3H3/t14-,16-,17-,18-,19-,20+,22+,23-,25+,26+,27+,28-,29+,30+,31-/m1/s1

AuxInfo 1/0/N:29,31,30,8,9,2,6,1,10,11,13,12,7,21,3,16,14,18,20,19,4,15,17,5,22,24,23,26,27,25,28,32,33,40,34,41,42,35,39,36,38,37,43/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;s2;s3;;s8;;;;;s3s8;s5;s10s11;s15;s10;s11;s12s18;s13;;s5s14;s12s16s17;s17s19;s9s23s25;s13;s22s27;s21;s23;s24;d2s27;d4;d5;s4s7;s18s22;s19s25;s20s28;s21s22;s15;s26;s28;s6s27;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s29;s29;s29;s30;s30;s30;s31;s31;s31;s40;s41;s42;/rC:;9.3328,-4.0173,0;1.0015,0,0;-.3065,.9518,0;3.3253,-1.3764,0;8.4197,-3.6094,0;1.3133,.9518,0;.7217,-1.3087,0;.9284,-2.2871,0;4.27,-5.6317,0;2.6886,-4.9253,0;5.0857,-3.8056,0;8.8354,-6.0281,0;1.5883,-.8097,0;3.9121,-2.1861,0;3.6832,-4.822,0;3.5043,-3.0992,0;5.2647,-5.5284,0;2.1018,-4.1156,0;5.6725,-4.6153,0;8.4276,-6.9412,0;6.8461,-6.2348,0;2.3306,-1.4798,0;4.0911,-3.9089,0;2.5096,-3.2025,0;1.9228,-2.3928,0;8.2486,-5.2184,0;7.254,-5.3217,0;8.3034,-8.6868,0;2.8734,.1839,0;3.0964,-4.0123,0;9.227,-5.0117,0;-1.2577,1.2604,0;3.7331,-.4634,0;.5008,1.5426,0;5.8515,-6.3381,0;1.515,-3.3059,0;6.6672,-4.512,0;7.433,-7.0445,0;4.6076,-1.4676,0;2.9175,-2.2895,0;7.8408,-6.1314,0;7.7497,-4.3518,0;-.2944,-.4041,0;9.7661,-3.7678,0;8.0155,-3.315,0;8.6702,-3.1767,0;1.5638,1.3845,0;1.7697,.7476,0;.246,-1.4626,0;.5189,-.8517,0;.9278,-2.7871,0;.4311,-2.3387,0;4.4073,-6.1125,0;3.8204,-5.8504,0;2.8258,-5.4061,0;2.2389,-5.144,0;4.9485,-3.3248,0;5.5354,-3.587,0;9.1832,-5.6689,0;9.2496,-6.3082,0;1.9603,-.4756,0;4.3263,-2.4662,0;4.1806,-4.7703,0;4.0016,-3.0475,0;5.762,-5.4767,0;1.6969,-4.409,0;5.1752,-4.667,0;8.9126,-7.0627,0;6.6422,-6.6913,0;8.8022,-8.7222,0;7.8047,-8.6513,0;8.2679,-9.1855,0;2.3981,.339,0;3.3488,.0289,0;3.0285,.6593,0;3.1481,-4.5096,0;3.0448,-3.5149,0;2.5991,-4.0639,0;5.0926,-1.5892,0;3.1214,-1.833,0;7.6369,-6.588,0;

Duplicates ChEBI6346

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6346.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6346.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6346.sdf

Formula	C₃₁H₃₉NO₁₀S
MW	617.71
InChIKey	BGKAKFOJZRBENJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	9
Number_Bonds	90
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	15
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.16
logP	0.6914
PSA	181.94
MR	155.175
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.37674
PM7_Total_Energy_ev	-7648.56076
PM7_Electronic_Energy_ev	-83638.65309
PM7_Dipole_Debye	7.87765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	517.48
PM7_COSMO_Volue_cubic_ang	686.09
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	2.881036236584503
OPENEYE_Name	(1~{S},2~{S},3~{S},5~{R},6~{R},9~{R},10~{R},12~{S},14~{R},16~{R},18~{S},20~{R},22~{S},23~{R},25~{R})-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2~{H}-furan-3-yl)spiro[11,17,19,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosane-22,2'-5~{H}-thiazole]-4-one
SMILES	C1=C(COC1=O)C2CCC3(C2(C(=O)C(C4C35C(O5)CC6C4(CC7C(C6)OC8C(O7)(C9(CC(O8)C)N=CCS9)O)C)O)C)O
Canonical_SMILES	C[C@H]1O[C@H]2O[C@@H]3C[C@@H]4C[C@@H]5O[C@@]65[C@@H]([C@]4(C[C@H]3O[C@]2([C@]2(C1)SCC=N2)O)C)[C@H](O)C(=O)[C@]1([C@]6(O)CC[C@@H]1C1=CC(=O)OC1)C
InChI	1/C31H39NO10S/c1-14-11-29(32-6-7-43-29)31(37)25(39-14)40-18-9-16-10-20-30(42-20)23(26(16,2)12-19(18)41-31)22(34)24(35)27(3)17(4-5-28(27,30)36)15-8-21(33)38-13-15/h6,8,14,16-20,22-23,25,34,36-37H,4-5,7,9-13H2,1-3H3
InChI_3D	1S/C31H39NO10S/c1-14-11-29(32-6-7-43-29)31(37)25(39-14)40-18-9-16-10-20-30(42-20)23(26(16,2)12-19(18)41-31)22(34)24(35)27(3)17(4-5-28(27,30)36)15-8-21(33)38-13-15/h6,8,14,16-20,22-23,25,34,36-37H,4-5,7,9-13H2,1-3H3/t14-,16-,17-,18-,19-,20+,22+,23-,25+,26+,27+,28-,29+,30+,31-/m1/s1
AuxInfo	1/0/N:29,31,30,8,9,2,6,1,10,11,13,12,7,21,3,16,14,18,20,19,4,15,17,5,22,24,23,26,27,25,28,32,33,40,34,41,42,35,39,36,38,37,43/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;s2;s3;;s8;;;;;s3s8;s5;s10s11;s15;s10;s11;s12s18;s13;;s5s14;s12s16s17;s17s19;s9s23s25;s13;s22s27;s21;s23;s24;d2s27;d4;d5;s4s7;s18s22;s19s25;s20s28;s21s22;s15;s26;s28;s6s27;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s29;s29;s29;s30;s30;s30;s31;s31;s31;s40;s41;s42;/rC:;9.3328,-4.0173,0;1.0015,0,0;-.3065,.9518,0;3.3253,-1.3764,0;8.4197,-3.6094,0;1.3133,.9518,0;.7217,-1.3087,0;.9284,-2.2871,0;4.27,-5.6317,0;2.6886,-4.9253,0;5.0857,-3.8056,0;8.8354,-6.0281,0;1.5883,-.8097,0;3.9121,-2.1861,0;3.6832,-4.822,0;3.5043,-3.0992,0;5.2647,-5.5284,0;2.1018,-4.1156,0;5.6725,-4.6153,0;8.4276,-6.9412,0;6.8461,-6.2348,0;2.3306,-1.4798,0;4.0911,-3.9089,0;2.5096,-3.2025,0;1.9228,-2.3928,0;8.2486,-5.2184,0;7.254,-5.3217,0;8.3034,-8.6868,0;2.8734,.1839,0;3.0964,-4.0123,0;9.227,-5.0117,0;-1.2577,1.2604,0;3.7331,-.4634,0;.5008,1.5426,0;5.8515,-6.3381,0;1.515,-3.3059,0;6.6672,-4.512,0;7.433,-7.0445,0;4.6076,-1.4676,0;2.9175,-2.2895,0;7.8408,-6.1314,0;7.7497,-4.3518,0;-.2944,-.4041,0;9.7661,-3.7678,0;8.0155,-3.315,0;8.6702,-3.1767,0;1.5638,1.3845,0;1.7697,.7476,0;.246,-1.4626,0;.5189,-.8517,0;.9278,-2.7871,0;.4311,-2.3387,0;4.4073,-6.1125,0;3.8204,-5.8504,0;2.8258,-5.4061,0;2.2389,-5.144,0;4.9485,-3.3248,0;5.5354,-3.587,0;9.1832,-5.6689,0;9.2496,-6.3082,0;1.9603,-.4756,0;4.3263,-2.4662,0;4.1806,-4.7703,0;4.0016,-3.0475,0;5.762,-5.4767,0;1.6969,-4.409,0;5.1752,-4.667,0;8.9126,-7.0627,0;6.6422,-6.6913,0;8.8022,-8.7222,0;7.8047,-8.6513,0;8.2679,-9.1855,0;2.3981,.339,0;3.3488,.0289,0;3.0285,.6593,0;3.1481,-4.5096,0;3.0448,-3.5149,0;2.5991,-4.0639,0;5.0926,-1.5892,0;3.1214,-1.833,0;7.6369,-6.588,0;
Duplicates	ChEBI6346
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6346.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6346.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6346.sdf