CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194043_s0_t1 (107375)

Formula C₂₇H₃₂O₁₉S

MW 692.6

InChIKey CRJDEAOJDRAYPK-YILWXNPUNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 81

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 19

HB_Donor 11

HB_Acceptor 16

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -7.27

logP -4.2022

PSA 343.95

MR 148.05

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -852.79037

PM7_Total_Energy_ev -9539.24109

PM7_Electronic_Energy_ev -102392.21738

PM7_Dipole_Debye 29.28826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.094

PM7_LUMO_Energy_ev 3.285

PM7_COSMO_Area_square_ang 523.51

PM7_COSMO_Volue_cubic_ang 715.7

PM7_Electron_Affinity_ev -3.285

PM7_Ionization_Energy_ev 4.094

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -0.4045

PM7_Electronigativity_ev 0.4045

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 0.022173770158558072

OPENEYE_Name [(2~{S},3~{R},4~{R},5~{R},6~{R})-3,4,5-trihydroxy-6-[(1~{S},5~{S})-1-hydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-5-[(~{S})-hydroxy-[(2~{S},3~{R},4~{R},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]methyl]-4-oxido-2,6-dioxo-cyclohex-3-en-1-yl]tetrahydropyran-2-yl]methyl sulfate

SMILES c1cc(ccc1CCC(=O)C2=C(C(C(=O)C(C2=O)(C3C(C(C(C(O3)COS(=O)(=O)[O-])O)O)O)O)C(C4C(C(C(CO4)O)O)O)O)[O-])O

Canonical_SMILES Oc1ccc(cc1)CCC(=O)C1=C(O)[C@H]([C@@H]([C@@H]2OC[C@@H]([C@H]([C@H]2O)O)O)O)C(=O)[C@@](C1=O)(O)[C@@H]1O[C@@H](COS(=O)(=O)O)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C27H34O19S/c28-10-4-1-9(2-5-10)3-6-11(29)14-18(33)15(19(34)23-21(36)16(31)12(30)7-44-23)25(39)27(40,24(14)38)26-22(37)20(35)17(32)13(46-26)8-45-47(41,42)43/h1-2,4-5,12-13,15-17,19-23,26,28,30-37,40H,3,6-8H2,(H,41,42,43)/p-2/fC27H32O19S/h33h/q-2

InChI_3D 1S/C27H34O19S/c28-10-4-1-9(2-5-10)3-6-11(29)14-18(33)15(19(34)23-21(36)16(31)12(30)7-44-23)25(39)27(40,24(14)38)26-22(37)20(35)17(32)13(46-26)8-45-47(41,42)43/h1-2,4-5,12-13,15-17,19-23,26,28,30-37,40H,3,6-8H2,(H,41,42,43)/t12-,13-,15+,16+,17-,19-,20+,21+,22+,23-,26+,27+/m0/s1

AuxInfo 1/1/N:1,2,24,3,4,25,13,26,5,6,12,15,21,7,8,17,20,11,27,18,19,16,22,9,10,14,23,34,29,37,39,42,28,44,40,41,38,35,36,43,30,31,45,32,46,33,47/E:(1,2)(4,5)(41,42,43)/F:m/E:m/CRV:47.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;d7s8;s7;;;s13;s14;s15;s16;s17;s18;s20;s19;s9s10s14;s5;s12s24;s21;s8s22;s11;d12;;;s13s22;s14s21;s6;d9;d10;s15;s16;s17;s18;s19;s20;s23;s27;;s26;d30d31s45s46;s1;s2;s3;s4;s8;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s25;s25;s26;s26;s27;s34;s37;s38;s39;s40;s41;s42;s43;s44;/rC:6.3232,5.7667,0;6.6379,7.4729,0;7.3117,5.5843,0;7.6265,7.2905,0;5.9913,6.71,0;7.9684,6.3453,0;2.3923,6.4932,0;2.0775,4.7869,0;1.4094,6.6775,0;1.088,4.9634,0;2.7297,5.5518,0;3.0411,7.2542,0;-.8675,1.5027,0;-.3544,7.2641,0;-.8675,.4975,0;-1.0066,6.4992,0;;-1.9895,6.6835,0;.8675,.4975,0;-2.3269,7.6249,0;-1.6747,8.3898,0;.8675,1.5027,0;.7572,5.9125,0;5.0079,6.8914,0;4.0245,7.0728,0;-1.0697,10.0319,0;1.4725,3.1448,0;3.7133,5.3718,0;2.7065,8.1965,0;.5601,11.5628,0;-1.3166,12.2543,0;0,2.0104,0;-.6852,8.2133,0;8.9518,6.164,0;1.0761,7.6203,0;.4392,4.2024,0;-1.4629,-1.1481,0;-1.6212,4.8607,0;1.1236,-1.3417,0;-3.715,6.3915,0;2.5912,.7997,0;-3.4425,8.9732,0;-.1146,5.4228,0;2.4108,2.7991,0;-.0325,12.8469,0;-.724,10.9702,0;-.3783,11.9086,0;5.9983,5.3866,0;6.4699,7.9438,0;7.4777,5.1127,0;7.9497,7.672,0;2.509,4.5343,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.0815,7.509,0;-1.36,.5838,0;-.5758,6.2454,0;-.321,-.3833,0;-1.9939,6.1835,0;1.0376,.0273,0;-2.7613,7.3774,0;-2.1062,8.6423,0;1.3597,1.4149,0;5.0986,7.3831,0;4.9172,6.3997,0;3.9338,6.5811,0;4.1152,7.5645,0;-.6005,9.859,0;-1.5389,10.2047,0;1.0033,3.3177,0;9.1191,5.6928,0;-1.9551,-1.2359,0;-2.1144,4.7787,0;.9521,-1.8113,0;-3.8892,5.9228,0;2.9122,.4164,0;-3.9354,8.8897,0;-.1205,4.9228,0;2.7951,3.119,0;

Duplicates ChEBI194043_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194043_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194043_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194043_s0_t1.sdf

Formula	C₂₇H₃₂O₁₉S
MW	692.6
InChIKey	CRJDEAOJDRAYPK-YILWXNPUNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	81
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	19
HB_Donor	11
HB_Acceptor	16
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-7.27
logP	-4.2022
PSA	343.95
MR	148.05
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-852.79037
PM7_Total_Energy_ev	-9539.24109
PM7_Electronic_Energy_ev	-102392.21738
PM7_Dipole_Debye	29.28826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.094
PM7_LUMO_Energy_ev	3.285
PM7_COSMO_Area_square_ang	523.51
PM7_COSMO_Volue_cubic_ang	715.7
PM7_Electron_Affinity_ev	-3.285
PM7_Ionization_Energy_ev	4.094
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-0.4045
PM7_Electronigativity_ev	0.4045
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	0.022173770158558072
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{R},6~{R})-3,4,5-trihydroxy-6-[(1~{S},5~{S})-1-hydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-5-[(~{S})-hydroxy-[(2~{S},3~{R},4~{R},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]methyl]-4-oxido-2,6-dioxo-cyclohex-3-en-1-yl]tetrahydropyran-2-yl]methyl sulfate
SMILES	c1cc(ccc1CCC(=O)C2=C(C(C(=O)C(C2=O)(C3C(C(C(C(O3)COS(=O)(=O)[O-])O)O)O)O)C(C4C(C(C(CO4)O)O)O)O)[O-])O
Canonical_SMILES	Oc1ccc(cc1)CCC(=O)C1=C(O)[C@H]([C@@H]([C@@H]2OC[C@@H]([C@H]([C@H]2O)O)O)O)C(=O)[C@@](C1=O)(O)[C@@H]1O[C@@H](COS(=O)(=O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C27H34O19S/c28-10-4-1-9(2-5-10)3-6-11(29)14-18(33)15(19(34)23-21(36)16(31)12(30)7-44-23)25(39)27(40,24(14)38)26-22(37)20(35)17(32)13(46-26)8-45-47(41,42)43/h1-2,4-5,12-13,15-17,19-23,26,28,30-37,40H,3,6-8H2,(H,41,42,43)/p-2/fC27H32O19S/h33h/q-2
InChI_3D	1S/C27H34O19S/c28-10-4-1-9(2-5-10)3-6-11(29)14-18(33)15(19(34)23-21(36)16(31)12(30)7-44-23)25(39)27(40,24(14)38)26-22(37)20(35)17(32)13(46-26)8-45-47(41,42)43/h1-2,4-5,12-13,15-17,19-23,26,28,30-37,40H,3,6-8H2,(H,41,42,43)/t12-,13-,15+,16+,17-,19-,20+,21+,22+,23-,26+,27+/m0/s1
AuxInfo	1/1/N:1,2,24,3,4,25,13,26,5,6,12,15,21,7,8,17,20,11,27,18,19,16,22,9,10,14,23,34,29,37,39,42,28,44,40,41,38,35,36,43,30,31,45,32,46,33,47/E:(1,2)(4,5)(41,42,43)/F:m/E:m/CRV:47.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;d7s8;s7;;;s13;s14;s15;s16;s17;s18;s20;s19;s9s10s14;s5;s12s24;s21;s8s22;s11;d12;;;s13s22;s14s21;s6;d9;d10;s15;s16;s17;s18;s19;s20;s23;s27;;s26;d30d31s45s46;s1;s2;s3;s4;s8;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s25;s25;s26;s26;s27;s34;s37;s38;s39;s40;s41;s42;s43;s44;/rC:6.3232,5.7667,0;6.6379,7.4729,0;7.3117,5.5843,0;7.6265,7.2905,0;5.9913,6.71,0;7.9684,6.3453,0;2.3923,6.4932,0;2.0775,4.7869,0;1.4094,6.6775,0;1.088,4.9634,0;2.7297,5.5518,0;3.0411,7.2542,0;-.8675,1.5027,0;-.3544,7.2641,0;-.8675,.4975,0;-1.0066,6.4992,0;;-1.9895,6.6835,0;.8675,.4975,0;-2.3269,7.6249,0;-1.6747,8.3898,0;.8675,1.5027,0;.7572,5.9125,0;5.0079,6.8914,0;4.0245,7.0728,0;-1.0697,10.0319,0;1.4725,3.1448,0;3.7133,5.3718,0;2.7065,8.1965,0;.5601,11.5628,0;-1.3166,12.2543,0;0,2.0104,0;-.6852,8.2133,0;8.9518,6.164,0;1.0761,7.6203,0;.4392,4.2024,0;-1.4629,-1.1481,0;-1.6212,4.8607,0;1.1236,-1.3417,0;-3.715,6.3915,0;2.5912,.7997,0;-3.4425,8.9732,0;-.1146,5.4228,0;2.4108,2.7991,0;-.0325,12.8469,0;-.724,10.9702,0;-.3783,11.9086,0;5.9983,5.3866,0;6.4699,7.9438,0;7.4777,5.1127,0;7.9497,7.672,0;2.509,4.5343,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.0815,7.509,0;-1.36,.5838,0;-.5758,6.2454,0;-.321,-.3833,0;-1.9939,6.1835,0;1.0376,.0273,0;-2.7613,7.3774,0;-2.1062,8.6423,0;1.3597,1.4149,0;5.0986,7.3831,0;4.9172,6.3997,0;3.9338,6.5811,0;4.1152,7.5645,0;-.6005,9.859,0;-1.5389,10.2047,0;1.0033,3.3177,0;9.1191,5.6928,0;-1.9551,-1.2359,0;-2.1144,4.7787,0;.9521,-1.8113,0;-3.8892,5.9228,0;2.9122,.4164,0;-3.9354,8.8897,0;-.1205,4.9228,0;2.7951,3.119,0;
Duplicates	ChEBI194043_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194043_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194043_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194043_s0_t1.sdf