CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191907_s0 (105626)

Formula C₂₁H₂₄O₁₅S

MW 548.47

InChIKey BJSXIEOPHMXYMA-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 15

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -5.49

logP -0.3255

PSA 272.51

MR 119.435

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -591.61724

PM7_Total_Energy_ev -7509.32461

PM7_Electronic_Energy_ev -70817.74925

PM7_Dipole_Debye 6.71281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.441

PM7_COSMO_Area_square_ang 433.53

PM7_COSMO_Volue_cubic_ang 565.99

PM7_Electron_Affinity_ev 0.441

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 8.195

PM7_Global_Hardness_ev 4.0975

PM7_Global_Softness_ev 0.24405125076266015

PM7_Chemical_Potential_ev -4.5385

PM7_Electronigativity_ev 4.5385

PM7_Back_Donation_Energy_ev -1.024375

PM7_Electrophilicity_ev 2.5134816656497865

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[(2~{S},3~{R})-3,5,7-trihydroxy-2-(2,4,5-trihydroxyphenyl)chroman-8-yl]tetrahydropyran-2-yl]methyl hydrogen sulfate

SMILES c1c(c(cc(c1O)O)O)C2C(Cc3c(c(c(cc3O)O)C4C(C(C(C(O4)COS(=O)(=O)O)O)O)O)O2)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]([C@@H]1O)c1c(O)cc(c2c1O[C@H]([C@@H](C2)O)c1cc(O)c(cc1O)O)O

InChI 1/C21H24O15S/c22-8-3-11(25)10(24)1-6(8)19-13(27)2-7-9(23)4-12(26)15(20(7)36-19)21-18(30)17(29)16(28)14(35-21)5-34-37(31,32)33/h1,3-4,13-14,16-19,21-30H,2,5H2,(H,31,32,33)/f/h31H

InChI_3D 1S/C21H24O15S/c22-8-3-11(25)10(24)1-6(8)19-13(27)2-7-9(23)4-12(26)15(20(7)36-19)21-18(30)17(29)16(28)14(35-21)5-34-37(31,32)33/h1,3-4,13-14,16-19,21-30H,2,5H2,(H,31,32,33)/t13-,14-,16-,17-,18-,19+,21+/m1/s1

AuxInfo 1/1/N:1,13,2,3,21,4,5,9,10,8,12,11,16,20,6,19,18,17,14,7,15,27,28,26,30,29,31,34,33,32,22,23,35,36,25,24,37/E:(31,32,33)/F:1,13,2,3,21,4,5,9,10,8,12,11,16,20,6,19,18,17,14,7,15,27,28,26,30,29,31,34,33,32,35,22,23,36,25,24,37/E:(32,33)/CRV:37.6/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d5s6;s1;d2s4;d3s5;s3d6;s2d8;s5;s4;s6;s13s14;s15;s17;s18;s19;s20;;;s7s14;s15s20;s8;s9;s10;s11;s12;s16;s17;s18;s19;;s21;d22d23s35s36;s1;s2;s3;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:3.179,2.7081,0;5.1541,3.054,0;;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;3.5253,3.6518,0;4.8077,2.1103,0;.868,-.4978,0;0,1.0057,0;4.5146,3.8295,0;2.6026,-.5032,0;3.4774,1.0034,0;.8674,3.2638,0;3.4761,-.0036,0;-.1221,3.087,0;-.7645,3.8534,0;-.4274,4.7949,0;.5621,4.9717,0;2.0722,5.8562,0;4.3034,6.0041,0;3.2925,7.7299,0;2.6052,1.5109,0;1.2145,4.2071,0;2.8823,4.4176,0;5.4473,1.3416,0;.8675,-1.4978,0;-.8675,1.5031,0;4.8591,4.7683,0;5.2002,.2965,0;-1.6373,2.2114,0;-2.2829,4.7234,0;-.4331,6.5449,0;4.6608,7.3724,0;2.9351,6.3616,0;3.798,6.867,0;2.6865,2.6219,0;5.6469,3.138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;1.3596,3.1762,0;3.6456,-.474,0;.0495,2.6173,0;-1.0854,3.4699,0;-.9201,4.8796,0;.3891,5.4408,0;2.3249,5.4248,0;1.8195,6.2876,0;2.3899,4.3307,0;5.9401,1.4264,0;1.3004,-1.748,0;-1.2998,1.2518,0;5.3518,4.8538,0;5.5207,-.0873,0;-2.0705,2.4612,0;-2.7151,4.472,0;-.867,6.7935,0;5.0954,7.1251,0;

Duplicates ChEBI191907_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191907_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191907_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191907_s0.sdf

Formula	C₂₁H₂₄O₁₅S
MW	548.47
InChIKey	BJSXIEOPHMXYMA-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	15
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-5.49
logP	-0.3255
PSA	272.51
MR	119.435
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-591.61724
PM7_Total_Energy_ev	-7509.32461
PM7_Electronic_Energy_ev	-70817.74925
PM7_Dipole_Debye	6.71281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.441
PM7_COSMO_Area_square_ang	433.53
PM7_COSMO_Volue_cubic_ang	565.99
PM7_Electron_Affinity_ev	0.441
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	8.195
PM7_Global_Hardness_ev	4.0975
PM7_Global_Softness_ev	0.24405125076266015
PM7_Chemical_Potential_ev	-4.5385
PM7_Electronigativity_ev	4.5385
PM7_Back_Donation_Energy_ev	-1.024375
PM7_Electrophilicity_ev	2.5134816656497865
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[(2~{S},3~{R})-3,5,7-trihydroxy-2-(2,4,5-trihydroxyphenyl)chroman-8-yl]tetrahydropyran-2-yl]methyl hydrogen sulfate
SMILES	c1c(c(cc(c1O)O)O)C2C(Cc3c(c(c(cc3O)O)C4C(C(C(C(O4)COS(=O)(=O)O)O)O)O)O2)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]([C@@H]1O)c1c(O)cc(c2c1O[C@H]([C@@H](C2)O)c1cc(O)c(cc1O)O)O
InChI	1/C21H24O15S/c22-8-3-11(25)10(24)1-6(8)19-13(27)2-7-9(23)4-12(26)15(20(7)36-19)21-18(30)17(29)16(28)14(35-21)5-34-37(31,32)33/h1,3-4,13-14,16-19,21-30H,2,5H2,(H,31,32,33)/f/h31H
InChI_3D	1S/C21H24O15S/c22-8-3-11(25)10(24)1-6(8)19-13(27)2-7-9(23)4-12(26)15(20(7)36-19)21-18(30)17(29)16(28)14(35-21)5-34-37(31,32)33/h1,3-4,13-14,16-19,21-30H,2,5H2,(H,31,32,33)/t13-,14-,16-,17-,18-,19+,21+/m1/s1
AuxInfo	1/1/N:1,13,2,3,21,4,5,9,10,8,12,11,16,20,6,19,18,17,14,7,15,27,28,26,30,29,31,34,33,32,22,23,35,36,25,24,37/E:(31,32,33)/F:1,13,2,3,21,4,5,9,10,8,12,11,16,20,6,19,18,17,14,7,15,27,28,26,30,29,31,34,33,32,35,22,23,36,25,24,37/E:(32,33)/CRV:37.6/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d5s6;s1;d2s4;d3s5;s3d6;s2d8;s5;s4;s6;s13s14;s15;s17;s18;s19;s20;;;s7s14;s15s20;s8;s9;s10;s11;s12;s16;s17;s18;s19;;s21;d22d23s35s36;s1;s2;s3;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:3.179,2.7081,0;5.1541,3.054,0;;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;3.5253,3.6518,0;4.8077,2.1103,0;.868,-.4978,0;0,1.0057,0;4.5146,3.8295,0;2.6026,-.5032,0;3.4774,1.0034,0;.8674,3.2638,0;3.4761,-.0036,0;-.1221,3.087,0;-.7645,3.8534,0;-.4274,4.7949,0;.5621,4.9717,0;2.0722,5.8562,0;4.3034,6.0041,0;3.2925,7.7299,0;2.6052,1.5109,0;1.2145,4.2071,0;2.8823,4.4176,0;5.4473,1.3416,0;.8675,-1.4978,0;-.8675,1.5031,0;4.8591,4.7683,0;5.2002,.2965,0;-1.6373,2.2114,0;-2.2829,4.7234,0;-.4331,6.5449,0;4.6608,7.3724,0;2.9351,6.3616,0;3.798,6.867,0;2.6865,2.6219,0;5.6469,3.138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;1.3596,3.1762,0;3.6456,-.474,0;.0495,2.6173,0;-1.0854,3.4699,0;-.9201,4.8796,0;.3891,5.4408,0;2.3249,5.4248,0;1.8195,6.2876,0;2.3899,4.3307,0;5.9401,1.4264,0;1.3004,-1.748,0;-1.2998,1.2518,0;5.3518,4.8538,0;5.5207,-.0873,0;-2.0705,2.4612,0;-2.7151,4.472,0;-.867,6.7935,0;5.0954,7.1251,0;
Duplicates	ChEBI191907_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191907_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191907_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191907_s0.sdf