CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185441_s0 (100070)

Formula C₂₁H₂₀O₁₄S

MW 528.44

InChIKey AFTZRPOSTUJNEO-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 14

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -2.41

logP 1.0455

PSA 242.03

MR 119.193

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -516.23331

PM7_Total_Energy_ev -7159.29686

PM7_Electronic_Energy_ev -63744.34799

PM7_Dipole_Debye 7.1803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -1.203

PM7_COSMO_Area_square_ang 430.7

PM7_COSMO_Volue_cubic_ang 536.41

PM7_Electron_Affinity_ev 1.203

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -5.275

PM7_Electronigativity_ev 5.275

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 3.4167024803536346

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)O)O)O)OS(=O)(=O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)OS(=O)(=O)O)O

InChI 1/C21H20O14S/c1-7-15(25)17(27)18(28)21(32-7)34-20-16(26)14-11(24)5-9(22)6-13(14)33-19(20)8-2-3-10(23)12(4-8)35-36(29,30)31/h2-7,15,17-18,21-25,27-28H,1H3,(H,29,30,31)/f/h29H

InChI_3D 1S/C21H20O14S/c1-7-15(25)17(27)18(28)21(32-7)34-20-16(26)14-11(24)5-9(22)6-13(14)33-19(20)8-2-3-10(23)12(4-8)35-36(29,30)31/h2-7,15,17-18,21-25,27-28H,1H3,(H,29,30,31)/t7-,15-,17-,18-,21+/m0/s1

AuxInfo 1/1/N:21,1,2,3,5,4,19,6,11,9,12,10,8,7,17,14,16,18,13,15,20,28,27,29,31,22,30,32,23,24,33,26,25,35,34,36/E:(29,30,31)/F:21,1,2,3,5,4,19,6,11,9,12,10,8,7,17,14,16,18,13,15,20,28,27,29,31,22,30,32,33,23,24,26,25,35,34,36/E:(30,31)/CRV:36.6/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;s19;d14;;;s8s13;s19s20;s9;s11;s12;s16;s17;s18;;s10;s15s20;d23d24s33s34;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s27;s28;s29;s30;s31;s32;s33;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;3.857,4.4001,0;4.8636,6.1284,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;3.4962,5.7675,0;5.2244,4.761,0;4.9893,-.8827,0;4.3603,5.2642,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;7.3841,2.7412,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;3.0622,5.5192,0;

Duplicates ChEBI185441_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185441_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185441_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185441_s0.sdf

Formula	C₂₁H₂₀O₁₄S
MW	528.44
InChIKey	AFTZRPOSTUJNEO-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	14
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-2.41
logP	1.0455
PSA	242.03
MR	119.193
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-516.23331
PM7_Total_Energy_ev	-7159.29686
PM7_Electronic_Energy_ev	-63744.34799
PM7_Dipole_Debye	7.1803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-1.203
PM7_COSMO_Area_square_ang	430.7
PM7_COSMO_Volue_cubic_ang	536.41
PM7_Electron_Affinity_ev	1.203
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-5.275
PM7_Electronigativity_ev	5.275
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	3.4167024803536346
OPENEYE_Name	[5-[5,7-dihydroxy-4-oxo-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-2-yl]-2-hydroxy-phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)O)O)O)OS(=O)(=O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)OS(=O)(=O)O)O
InChI	1/C21H20O14S/c1-7-15(25)17(27)18(28)21(32-7)34-20-16(26)14-11(24)5-9(22)6-13(14)33-19(20)8-2-3-10(23)12(4-8)35-36(29,30)31/h2-7,15,17-18,21-25,27-28H,1H3,(H,29,30,31)/f/h29H
InChI_3D	1S/C21H20O14S/c1-7-15(25)17(27)18(28)21(32-7)34-20-16(26)14-11(24)5-9(22)6-13(14)33-19(20)8-2-3-10(23)12(4-8)35-36(29,30)31/h2-7,15,17-18,21-25,27-28H,1H3,(H,29,30,31)/t7-,15-,17-,18-,21+/m0/s1
AuxInfo	1/1/N:21,1,2,3,5,4,19,6,11,9,12,10,8,7,17,14,16,18,13,15,20,28,27,29,31,22,30,32,23,24,33,26,25,35,34,36/E:(29,30,31)/F:21,1,2,3,5,4,19,6,11,9,12,10,8,7,17,14,16,18,13,15,20,28,27,29,31,22,30,32,33,23,24,26,25,35,34,36/E:(30,31)/CRV:36.6/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;s19;d14;;;s8s13;s19s20;s9;s11;s12;s16;s17;s18;;s10;s15s20;d23d24s33s34;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s27;s28;s29;s30;s31;s32;s33;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;3.857,4.4001,0;4.8636,6.1284,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;3.4962,5.7675,0;5.2244,4.761,0;4.9893,-.8827,0;4.3603,5.2642,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;7.3841,2.7412,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;3.0622,5.5192,0;
Duplicates	ChEBI185441_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185441_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185441_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185441_s0.sdf