CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184611_s0 (99310)

Formula C₂₁H₂₀O₁₂S

MW 496.44

InChIKey WGVMBHIKTGMYRP-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.26

logP 1.294

PSA 212.57

MR 115.044

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -434.87052

PM7_Total_Energy_ev -6568.9813

PM7_Electronic_Energy_ev -54729.17426

PM7_Dipole_Debye 7.47942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 440.62

PM7_COSMO_Volue_cubic_ang 509.79

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -5.4375

PM7_Electronigativity_ev 5.4375

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 3.5010546181172293

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-6-(5,7-dihydroxy-4-oxo-2-phenyl-chromen-6-yl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl hydrogen sulfate

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)COS(=O)(=O)O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]([C@@H]1O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccccc1

InChI 1/C21H20O12S/c22-10-6-12(9-4-2-1-3-5-9)32-13-7-11(23)16(18(25)15(10)13)21-20(27)19(26)17(24)14(33-21)8-31-34(28,29)30/h1-7,14,17,19-21,23-27H,8H2,(H,28,29,30)/f/h28H

InChI_3D 1S/C21H20O12S/c22-10-6-12(9-4-2-1-3-5-9)32-13-7-11(23)16(18(25)15(10)13)21-20(27)19(26)17(24)14(33-21)8-31-34(28,29)30/h1-7,14,17,19-21,23-27H,8H2,(H,28,29,30)/t14-,17-,19-,20-,21+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,13,6,21,7,15,11,14,10,20,8,9,19,12,18,17,16,22,27,31,28,30,29,23,24,32,33,25,26,34/E:(2,3)(4,5)(28,29,30)/F:1,2,3,4,5,13,6,21,7,15,11,14,10,20,8,9,19,12,18,17,16,22,27,31,28,30,29,32,23,24,33,25,26,34/E:(2,3)(4,5)(29,30)/CRV:34.6/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;s9;s16;s17;s18;s19;s20;d15;;;s10s14;s16s20;s11;s12;s17;s18;s19;;s21;d23d24s32s33;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s27;s28;s29;s30;s31;s32;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.5143,-.8772,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;-5.6072,.7238,0;-6.5945,-1.0155,0;2.6052,1.5109,0;-2.5046,-1.0493,0;-.8675,1.5031,0;.8675,-1.4978,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-6.9705,.3478,0;-5.2312,-.6395,0;-6.1008,-.1459,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.685,-.4073,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-4.1147,-.6983,0;-4.6083,-1.568,0;-1.2998,1.2518,0;1.3004,-1.748,0;.6521,-3.0178,0;-.7653,-4.583,0;-3.7003,-4.1464,0;-6.9742,.8477,0;

Duplicates ChEBI184611_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184611_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184611_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184611_s0.sdf

Formula	C₂₁H₂₀O₁₂S
MW	496.44
InChIKey	WGVMBHIKTGMYRP-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.26
logP	1.294
PSA	212.57
MR	115.044
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-434.87052
PM7_Total_Energy_ev	-6568.9813
PM7_Electronic_Energy_ev	-54729.17426
PM7_Dipole_Debye	7.47942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	440.62
PM7_COSMO_Volue_cubic_ang	509.79
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-5.4375
PM7_Electronigativity_ev	5.4375
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	3.5010546181172293
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-(5,7-dihydroxy-4-oxo-2-phenyl-chromen-6-yl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl hydrogen sulfate
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)COS(=O)(=O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]([C@@H]1O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccccc1
InChI	1/C21H20O12S/c22-10-6-12(9-4-2-1-3-5-9)32-13-7-11(23)16(18(25)15(10)13)21-20(27)19(26)17(24)14(33-21)8-31-34(28,29)30/h1-7,14,17,19-21,23-27H,8H2,(H,28,29,30)/f/h28H
InChI_3D	1S/C21H20O12S/c22-10-6-12(9-4-2-1-3-5-9)32-13-7-11(23)16(18(25)15(10)13)21-20(27)19(26)17(24)14(33-21)8-31-34(28,29)30/h1-7,14,17,19-21,23-27H,8H2,(H,28,29,30)/t14-,17-,19-,20-,21+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,13,6,21,7,15,11,14,10,20,8,9,19,12,18,17,16,22,27,31,28,30,29,23,24,32,33,25,26,34/E:(2,3)(4,5)(28,29,30)/F:1,2,3,4,5,13,6,21,7,15,11,14,10,20,8,9,19,12,18,17,16,22,27,31,28,30,29,32,23,24,33,25,26,34/E:(2,3)(4,5)(29,30)/CRV:34.6/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;s9;s16;s17;s18;s19;s20;d15;;;s10s14;s16s20;s11;s12;s17;s18;s19;;s21;d23d24s32s33;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s27;s28;s29;s30;s31;s32;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.5143,-.8772,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;-5.6072,.7238,0;-6.5945,-1.0155,0;2.6052,1.5109,0;-2.5046,-1.0493,0;-.8675,1.5031,0;.8675,-1.4978,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-6.9705,.3478,0;-5.2312,-.6395,0;-6.1008,-.1459,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.685,-.4073,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-4.1147,-.6983,0;-4.6083,-1.568,0;-1.2998,1.2518,0;1.3004,-1.748,0;.6521,-3.0178,0;-.7653,-4.583,0;-3.7003,-4.1464,0;-6.9742,.8477,0;
Duplicates	ChEBI184611_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184611_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184611_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184611_s0.sdf