CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194051_s0_t1 (107391)

Formula C₂₇H₃₂O₁₉S

MW 692.6

InChIKey QBCBQSCGXWDNCK-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 13

ONatoms 19

HB_Donor 12

HB_Acceptor 16

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -6.9

logP -4.6809

PSA 347.11

MR 149.069

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -836.94257

PM7_Total_Energy_ev -9538.61385

PM7_Electronic_Energy_ev -98348.46802

PM7_Dipole_Debye 33.2392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.037

PM7_LUMO_Energy_ev 4.376

PM7_COSMO_Area_square_ang 555.4

PM7_COSMO_Volue_cubic_ang 715.35

PM7_Electron_Affinity_ev -4.376

PM7_Ionization_Energy_ev 4.037

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev 0.1695

PM7_Electronigativity_ev -0.1695

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 0.0034149827647688103

OPENEYE_Name [4-[(~{E})-3-[(3~{S},4~{R},5~{R})-4,5-dihydroxy-3-[(~{S})-hydroxy-[(2~{S},3~{R},4~{R},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]methyl]-2-oxido-6-oxo-5-[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]cyclohexen-1-yl]-3-oxo-prop-1-enyl]phenyl] sulfate

SMILES c1cc(ccc1C=CC(=O)C2=C(C(C(C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)O)C(C4C(C(C(CO4)O)O)O)O)[O-])OS(=O)(=O)[O-]

Canonical_SMILES OC[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O)O)[C@]1(O)[C@H](O)[C@H]([C@@H]([C@@H]2OC[C@@H]([C@H]([C@H]2O)O)O)O)C(=C(C1=O)C(=O)/C=C/c1ccc(cc1)OS(=O)(=O)O)O

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

InChI_3D 1S/C27H34O19S/c28-7-13-17(32)20(35)22(37)26(45-13)27(40)24(38)14(11(29)6-3-9-1-4-10(5-2-9)46-47(41,42)43)18(33)15(25(27)39)19(34)23-21(36)16(31)12(30)8-44-23/h1-6,12-13,15-17,19-23,25-26,28,30-37,39-40H,7-8H2,(H,41,42,43)/b6-3+/t12-,13-,15-,16+,17-,19-,20+,21+,22+,23-,25+,26+,27+/m0/s1

AuxInfo 1/1/N:1,2,10,3,4,11,26,13,5,6,12,16,23,7,14,19,22,9,27,20,21,18,24,8,17,15,25,43,29,35,38,41,28,44,39,40,37,34,36,42,30,31,45,32,33,46,47/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;d7;s5;w10;s7s11;;s9;;s13;s14;s15;s16;s18;s19;s20;s22;s21;s8s15s17;s23;s14s24;s9;d12;;;s13s24;s15s23;d8;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;;s6;d30d31s45s46;s1;s2;s3;s4;s10;s11;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s27;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:3.6717,10.659,0;2.0367,10.0784,0;3.3353,11.6062,0;1.7003,11.0257,0;3.0207,9.8999,0;2.348,11.7944,0;2.3923,6.4932,0;1.4094,6.6775,0;2.7297,5.5518,0;3.3553,8.9575,0;2.7065,8.1965,0;3.0411,7.2542,0;-.8675,1.5027,0;2.0775,4.7869,0;-.3544,7.2641,0;-.8675,.4975,0;1.088,4.9634,0;-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;-1.0697,10.0319,0;1.4725,3.1448,0;3.7133,5.3718,0;4.0245,7.0728,0;3.1721,13.5557,0;1.6502,14.8532,0;0,2.0104,0;-.6852,8.2133,0;1.0761,7.6203,0;-1.4629,-1.1481,0;-.6383,4.6765,0;-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;-.724,10.9702,0;2.4108,2.7991,0;3.06,14.9654,0;1.7624,13.4435,0;2.4112,14.2044,0;4.1633,10.5675,0;1.7129,9.6974,0;3.6608,11.9857,0;1.2084,11.1149,0;3.847,8.8668,0;2.2148,8.2872,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.509,4.5343,0;.0815,7.509,0;-1.36,.5838,0;1.085,4.4634,0;-.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;-.6005,9.859,0;-1.5389,10.2047,0;1.0033,3.3177,0;-1.9551,-1.2359,0;-.814,4.2083,0;-2.1144,4.7787,0;.9521,-1.8113,0;-3.8892,5.9228,0;2.9122,.4164,0;-3.9354,8.8897,0;-.5447,5.6779,0;-.2312,11.0551,0;2.7951,3.119,0;

Duplicates ChEBI194051_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194051_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194051_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194051_s0_t1.sdf

Formula	C₂₇H₃₂O₁₉S
MW	692.6
InChIKey	QBCBQSCGXWDNCK-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	13
ONatoms	19
HB_Donor	12
HB_Acceptor	16
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-6.9
logP	-4.6809
PSA	347.11
MR	149.069
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-836.94257
PM7_Total_Energy_ev	-9538.61385
PM7_Electronic_Energy_ev	-98348.46802
PM7_Dipole_Debye	33.2392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.037
PM7_LUMO_Energy_ev	4.376
PM7_COSMO_Area_square_ang	555.4
PM7_COSMO_Volue_cubic_ang	715.35
PM7_Electron_Affinity_ev	-4.376
PM7_Ionization_Energy_ev	4.037
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	0.1695
PM7_Electronigativity_ev	-0.1695
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	0.0034149827647688103
OPENEYE_Name	[4-[(~{E})-3-[(3~{S},4~{R},5~{R})-4,5-dihydroxy-3-[(~{S})-hydroxy-[(2~{S},3~{R},4~{R},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]methyl]-2-oxido-6-oxo-5-[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]cyclohexen-1-yl]-3-oxo-prop-1-enyl]phenyl] sulfate
SMILES	c1cc(ccc1C=CC(=O)C2=C(C(C(C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)O)C(C4C(C(C(CO4)O)O)O)O)[O-])OS(=O)(=O)[O-]
Canonical_SMILES	OC[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O)O)[C@]1(O)[C@H](O)[C@H]([C@@H]([C@@H]2OC[C@@H]([C@H]([C@H]2O)O)O)O)C(=C(C1=O)C(=O)/C=C/c1ccc(cc1)OS(=O)(=O)O)O
InChI	1/C27H34O19S/c28-7-13-17(32)20(35)22(37)26(45-13)27(40)24(38)14(11(29)6-3-9-1-4-10(5-2-9)46-47(41,42)43)18(33)15(25(27)39)19(34)23-21(36)16(31)12(30)8-44-23/h1-6,12-13,15-17,19-23,25-26,28,30-37,39-40H,7-8H2,(H,41,42,43)/p-2/fC27H32O19S/h33h/q-2
InChI_3D	1S/C27H34O19S/c28-7-13-17(32)20(35)22(37)26(45-13)27(40)24(38)14(11(29)6-3-9-1-4-10(5-2-9)46-47(41,42)43)18(33)15(25(27)39)19(34)23-21(36)16(31)12(30)8-44-23/h1-6,12-13,15-17,19-23,25-26,28,30-37,39-40H,7-8H2,(H,41,42,43)/b6-3+/t12-,13-,15-,16+,17-,19-,20+,21+,22+,23-,25+,26+,27+/m0/s1
AuxInfo	1/1/N:1,2,10,3,4,11,26,13,5,6,12,16,23,7,14,19,22,9,27,20,21,18,24,8,17,15,25,43,29,35,38,41,28,44,39,40,37,34,36,42,30,31,45,32,33,46,47/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;d7;s5;w10;s7s11;;s9;;s13;s14;s15;s16;s18;s19;s20;s22;s21;s8s15s17;s23;s14s24;s9;d12;;;s13s24;s15s23;d8;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;;s6;d30d31s45s46;s1;s2;s3;s4;s10;s11;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s27;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:3.6717,10.659,0;2.0367,10.0784,0;3.3353,11.6062,0;1.7003,11.0257,0;3.0207,9.8999,0;2.348,11.7944,0;2.3923,6.4932,0;1.4094,6.6775,0;2.7297,5.5518,0;3.3553,8.9575,0;2.7065,8.1965,0;3.0411,7.2542,0;-.8675,1.5027,0;2.0775,4.7869,0;-.3544,7.2641,0;-.8675,.4975,0;1.088,4.9634,0;-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;-1.0697,10.0319,0;1.4725,3.1448,0;3.7133,5.3718,0;4.0245,7.0728,0;3.1721,13.5557,0;1.6502,14.8532,0;0,2.0104,0;-.6852,8.2133,0;1.0761,7.6203,0;-1.4629,-1.1481,0;-.6383,4.6765,0;-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;-.724,10.9702,0;2.4108,2.7991,0;3.06,14.9654,0;1.7624,13.4435,0;2.4112,14.2044,0;4.1633,10.5675,0;1.7129,9.6974,0;3.6608,11.9857,0;1.2084,11.1149,0;3.847,8.8668,0;2.2148,8.2872,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.509,4.5343,0;.0815,7.509,0;-1.36,.5838,0;1.085,4.4634,0;-.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;-.6005,9.859,0;-1.5389,10.2047,0;1.0033,3.3177,0;-1.9551,-1.2359,0;-.814,4.2083,0;-2.1144,4.7787,0;.9521,-1.8113,0;-3.8892,5.9228,0;2.9122,.4164,0;-3.9354,8.8897,0;-.5447,5.6779,0;-.2312,11.0551,0;2.7951,3.119,0;
Duplicates	ChEBI194051_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194051_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194051_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194051_s0_t1.sdf