CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194043_s0_t0 (107374)

Formula C₂₇H₃₄O₁₉S

MW 694.61

InChIKey RGSXZTXJLHZVRW-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 22

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 19

HB_Donor 12

HB_Acceptor 16

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -6.38

logP -3.5754

PSA 347.11

MR 148.948

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -758.81854

PM7_Total_Energy_ev -9561.83258

PM7_Electronic_Energy_ev -102880.80648

PM7_Dipole_Debye 7.84504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.327

PM7_COSMO_Area_square_ang 543.02

PM7_COSMO_Volue_cubic_ang 725.06

PM7_Electron_Affinity_ev 1.327

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 7.862

PM7_Global_Hardness_ev 3.931

PM7_Global_Softness_ev 0.2543881963876876

PM7_Chemical_Potential_ev -5.258

PM7_Electronigativity_ev 5.258

PM7_Back_Donation_Energy_ev -0.98275

PM7_Electrophilicity_ev 3.5164797761383872

OPENEYE_Name [(2~{S},3~{R},4~{R},5~{R},6~{R})-3,4,5-trihydroxy-6-[(1~{S})-1,2,6-trihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-5-[(~{S})-hydroxy-[(2~{S},3~{R},4~{R},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]methyl]-4-oxo-cyclohexa-2,5-dien-1-yl]tetrahydropyran-2-yl]methyl hydrogen sulfate

SMILES c1cc(ccc1CCC(=O)C2=C(C(C(=C(C2=O)C(C3C(C(C(CO3)O)O)O)O)O)(C4C(C(C(C(O4)COS(=O)(=O)O)O)O)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)CCC(=O)C1=C(O)[C@](C(=C(C1=O)[C@@H]([C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O)O)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/h1-2,4-5,12-13,16-17,19-23,26,28,30-32,34-40H,3,6-8H2,(H,41,42,43)/f/h41H

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/h1-2,4-5,12-13,16-17,19-23,26,28,30-32,34-40H,3,6-8H2,(H,41,42,43)/t12-,13-,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:1,2,24,3,4,25,13,26,5,6,12,15,21,7,8,17,20,11,27,18,19,16,22,9,10,14,23,34,29,37,39,42,28,44,40,41,38,35,36,43,45,30,31,32,46,33,47/E:(1,2)(4,5)(42,43)/CRV:47.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;s7;;;s13;s14;s15;s16;s17;s18;s20;s19;s9s10s14;s5;s12s24;s21;s8s22;d11;d12;;;s13s22;s14s21;s6;s9;s10;s15;s16;s17;s18;s19;s20;s23;s27;;s26;d30d31s45s46;s1;s2;s3;s4;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s25;s25;s26;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:5.7024,2.1084,0;7.0391,3.2145,0;6.3432,1.3339,0;7.6799,2.44,0;6.0536,3.0447,0;7.3352,1.4958,0;3.1551,5.1892,0;1.8182,4.0831,0;2.5198,5.9615,0;1.1729,4.8538,0;2.8093,4.2509,0;4.1411,5.3561,0;-.8675,1.5027,0;-.1913,6.1163,0;-.8675,.4975,0;.1645,7.0564,0;;-.4707,7.8288,0;.8675,.4975,0;-1.4581,7.6706,0;-1.814,6.7305,0;.8675,1.5027,0;1.5287,5.7938,0;5.4161,3.8152,0;4.7786,4.5856,0;-2.9611,5.4089,0;1.4725,3.1448,0;3.4479,3.4813,0;4.4896,6.2934,0;-3.5169,3.243,0;-5.0273,4.5541,0;0,2.0104,0;-1.1824,5.9486,0;7.9727,.7254,0;3.132,7.601,0;.1869,4.6869,0;-1.4629,-1.1481,0;1.3039,8.3847,0;1.1236,-1.3417,0;-1.0465,9.4813,0;2.5912,.7997,0;-3.1772,7.9982,0;1.5376,6.7938,0;2.4108,2.7991,0;-4.9276,3.1434,0;-3.6166,4.6537,0;-4.2721,3.8986,0;5.2092,2.0257,0;7.2127,3.6834,0;6.1676,.8658,0;8.1726,2.5249,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.1957,5.6163,0;-1.36,.5838,0;.5946,6.8013,0;-.321,-.3833,0;-.0347,8.0737,0;1.0376,.0273,0;-1.4508,8.1706,0;-2.2432,6.9869,0;1.3597,1.4149,0;5.8013,4.1339,0;5.0308,3.4964,0;4.3933,4.2669,0;5.1638,4.9044,0;-2.5835,5.0812,0;-3.3387,5.7367,0;1.0033,3.3177,0;7.7985,.2567,0;3.6251,7.6837,0;.0127,4.2182,0;-1.9551,-1.2359,0;1.138,8.8564,0;.9521,-1.8113,0;-.7199,9.8599,0;2.9122,.4164,0;-3.3417,8.4703,0;1.9728,7.0399,0;2.4957,2.3063,0;-4.7645,2.6707,0;

Duplicates ChEBI194043_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194043_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194043_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194043_s0_t0.sdf

Formula	C₂₇H₃₄O₁₉S
MW	694.61
InChIKey	RGSXZTXJLHZVRW-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	22
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	19
HB_Donor	12
HB_Acceptor	16
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-6.38
logP	-3.5754
PSA	347.11
MR	148.948
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-758.81854
PM7_Total_Energy_ev	-9561.83258
PM7_Electronic_Energy_ev	-102880.80648
PM7_Dipole_Debye	7.84504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.327
PM7_COSMO_Area_square_ang	543.02
PM7_COSMO_Volue_cubic_ang	725.06
PM7_Electron_Affinity_ev	1.327
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	7.862
PM7_Global_Hardness_ev	3.931
PM7_Global_Softness_ev	0.2543881963876876
PM7_Chemical_Potential_ev	-5.258
PM7_Electronigativity_ev	5.258
PM7_Back_Donation_Energy_ev	-0.98275
PM7_Electrophilicity_ev	3.5164797761383872
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{R},6~{R})-3,4,5-trihydroxy-6-[(1~{S})-1,2,6-trihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-5-[(~{S})-hydroxy-[(2~{S},3~{R},4~{R},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]methyl]-4-oxo-cyclohexa-2,5-dien-1-yl]tetrahydropyran-2-yl]methyl hydrogen sulfate
SMILES	c1cc(ccc1CCC(=O)C2=C(C(C(=C(C2=O)C(C3C(C(C(CO3)O)O)O)O)O)(C4C(C(C(C(O4)COS(=O)(=O)O)O)O)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)CCC(=O)C1=C(O)[C@](C(=C(C1=O)[C@@H]([C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O)O)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/h1-2,4-5,12-13,16-17,19-23,26,28,30-32,34-40H,3,6-8H2,(H,41,42,43)/f/h41H
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/h1-2,4-5,12-13,16-17,19-23,26,28,30-32,34-40H,3,6-8H2,(H,41,42,43)/t12-,13-,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:1,2,24,3,4,25,13,26,5,6,12,15,21,7,8,17,20,11,27,18,19,16,22,9,10,14,23,34,29,37,39,42,28,44,40,41,38,35,36,43,45,30,31,32,46,33,47/E:(1,2)(4,5)(42,43)/CRV:47.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;s7;;;s13;s14;s15;s16;s17;s18;s20;s19;s9s10s14;s5;s12s24;s21;s8s22;d11;d12;;;s13s22;s14s21;s6;s9;s10;s15;s16;s17;s18;s19;s20;s23;s27;;s26;d30d31s45s46;s1;s2;s3;s4;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s25;s25;s26;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:5.7024,2.1084,0;7.0391,3.2145,0;6.3432,1.3339,0;7.6799,2.44,0;6.0536,3.0447,0;7.3352,1.4958,0;3.1551,5.1892,0;1.8182,4.0831,0;2.5198,5.9615,0;1.1729,4.8538,0;2.8093,4.2509,0;4.1411,5.3561,0;-.8675,1.5027,0;-.1913,6.1163,0;-.8675,.4975,0;.1645,7.0564,0;;-.4707,7.8288,0;.8675,.4975,0;-1.4581,7.6706,0;-1.814,6.7305,0;.8675,1.5027,0;1.5287,5.7938,0;5.4161,3.8152,0;4.7786,4.5856,0;-2.9611,5.4089,0;1.4725,3.1448,0;3.4479,3.4813,0;4.4896,6.2934,0;-3.5169,3.243,0;-5.0273,4.5541,0;0,2.0104,0;-1.1824,5.9486,0;7.9727,.7254,0;3.132,7.601,0;.1869,4.6869,0;-1.4629,-1.1481,0;1.3039,8.3847,0;1.1236,-1.3417,0;-1.0465,9.4813,0;2.5912,.7997,0;-3.1772,7.9982,0;1.5376,6.7938,0;2.4108,2.7991,0;-4.9276,3.1434,0;-3.6166,4.6537,0;-4.2721,3.8986,0;5.2092,2.0257,0;7.2127,3.6834,0;6.1676,.8658,0;8.1726,2.5249,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.1957,5.6163,0;-1.36,.5838,0;.5946,6.8013,0;-.321,-.3833,0;-.0347,8.0737,0;1.0376,.0273,0;-1.4508,8.1706,0;-2.2432,6.9869,0;1.3597,1.4149,0;5.8013,4.1339,0;5.0308,3.4964,0;4.3933,4.2669,0;5.1638,4.9044,0;-2.5835,5.0812,0;-3.3387,5.7367,0;1.0033,3.3177,0;7.7985,.2567,0;3.6251,7.6837,0;.0127,4.2182,0;-1.9551,-1.2359,0;1.138,8.8564,0;.9521,-1.8113,0;-.7199,9.8599,0;2.9122,.4164,0;-3.3417,8.4703,0;1.9728,7.0399,0;2.4957,2.3063,0;-4.7645,2.6707,0;
Duplicates	ChEBI194043_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194043_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194043_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194043_s0_t0.sdf