CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194051_s0_t0 (107390)

Formula C₂₇H₃₄O₁₉S

MW 694.61

InChIKey GPIKPRCHBDWSMS-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 12

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -6.05

logP -4.6809

PSA 347.11

MR 149.069

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -737.09949

PM7_Total_Energy_ev -9560.99756

PM7_Electronic_Energy_ev -98702.74964

PM7_Dipole_Debye 9.29726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 570.22

PM7_COSMO_Volue_cubic_ang 728.83

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -5.2825

PM7_Electronigativity_ev 5.2825

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 3.325563848170659

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

SMILES c1cc(ccc1C=CC(=O)C2=C(C(C(C(C2=O)C(C3C(C(C(CO3)O)O)O)O)O)(C4C(C(C(C(O4)CO)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(=O)C(=C1O)C(=O)/C=C/c1ccc(cc1)OS(=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/h1-6,12-13,15-17,19-23,25-26,28,30-32,34-40H,7-8H2,(H,41,42,43)/f/h41H

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/h1-6,12-13,15-17,19-23,25-26,28,30-32,34-40H,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:1,2,10,3,4,11,26,13,5,6,12,16,23,7,14,19,22,9,27,20,21,18,24,8,17,15,25,43,29,35,38,41,28,44,39,40,37,34,36,42,45,30,31,32,33,46,47/E:(1,2)(4,5)(42,43)/CRV:47.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;w10;s7s11;;s9;;s13;s14;s15;s16;s18;s19;s20;s22;s21;s8s15s17;s23;s14s24;d9;d12;;;s13s24;s15s23;s8;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;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:6.3033,8.4152,0;5.9886,6.709,0;7.2918,8.2329,0;6.9771,6.5267,0;5.6567,7.6524,0;7.6338,7.2877,0;2.3923,6.4932,0;1.4094,6.6775,0;2.7297,5.5518,0;4.6733,7.8338,0;4.0245,7.0728,0;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;2.7065,8.1965,0;9.2426,8.38,0;10.7645,7.0824,0;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;10.6523,8.4922,0;9.3547,6.9703,0;10.0035,7.7312,0;6.1353,8.8862,0;5.6637,6.329,0;7.6151,8.6143,0;7.1431,6.055,0;4.506,8.3049,0;4.1918,6.6016,0;-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;1.4011,8.0003,0;-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;10.485,8.9634,0;

Duplicates ChEBI194051_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194051_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194051_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194051_s0_t0.sdf

Formula	C₂₇H₃₄O₁₉S
MW	694.61
InChIKey	GPIKPRCHBDWSMS-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	12
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-6.05
logP	-4.6809
PSA	347.11
MR	149.069
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-737.09949
PM7_Total_Energy_ev	-9560.99756
PM7_Electronic_Energy_ev	-98702.74964
PM7_Dipole_Debye	9.29726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	570.22
PM7_COSMO_Volue_cubic_ang	728.83
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-5.2825
PM7_Electronigativity_ev	5.2825
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	3.325563848170659
OPENEYE_Name	[4-[(~{E})-3-oxo-3-[(3~{R},4~{R},5~{S})-2,3,4-trihydroxy-5-[(~{S})-hydroxy-[(2~{S},3~{R},4~{R},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]methyl]-6-oxo-3-[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]cyclohexen-1-yl]prop-1-enyl]phenyl] hydrogen sulfate
SMILES	c1cc(ccc1C=CC(=O)C2=C(C(C(C(C2=O)C(C3C(C(C(CO3)O)O)O)O)O)(C4C(C(C(C(O4)CO)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(=O)C(=C1O)C(=O)/C=C/c1ccc(cc1)OS(=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/h1-6,12-13,15-17,19-23,25-26,28,30-32,34-40H,7-8H2,(H,41,42,43)/f/h41H
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/h1-6,12-13,15-17,19-23,25-26,28,30-32,34-40H,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:1,2,10,3,4,11,26,13,5,6,12,16,23,7,14,19,22,9,27,20,21,18,24,8,17,15,25,43,29,35,38,41,28,44,39,40,37,34,36,42,45,30,31,32,33,46,47/E:(1,2)(4,5)(42,43)/CRV:47.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;w10;s7s11;;s9;;s13;s14;s15;s16;s18;s19;s20;s22;s21;s8s15s17;s23;s14s24;d9;d12;;;s13s24;s15s23;s8;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;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:6.3033,8.4152,0;5.9886,6.709,0;7.2918,8.2329,0;6.9771,6.5267,0;5.6567,7.6524,0;7.6338,7.2877,0;2.3923,6.4932,0;1.4094,6.6775,0;2.7297,5.5518,0;4.6733,7.8338,0;4.0245,7.0728,0;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;2.7065,8.1965,0;9.2426,8.38,0;10.7645,7.0824,0;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;10.6523,8.4922,0;9.3547,6.9703,0;10.0035,7.7312,0;6.1353,8.8862,0;5.6637,6.329,0;7.6151,8.6143,0;7.1431,6.055,0;4.506,8.3049,0;4.1918,6.6016,0;-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;1.4011,8.0003,0;-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;10.485,8.9634,0;
Duplicates	ChEBI194051_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194051_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194051_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194051_s0_t0.sdf