CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188114_s0 (102479)

Formula C₂₁H₂₀O₁₄S

MW 528.44

InChIKey OTZOUMPODICORE-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 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -2.36

logP 0.3123

PSA 242.03

MR 118.332

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -509.10955

PM7_Total_Energy_ev -7159.07282

PM7_Electronic_Energy_ev -62458.07227

PM7_Dipole_Debye 4.6598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.356

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 436.29

PM7_COSMO_Volue_cubic_ang 532.74

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 9.356

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -5.233

PM7_Electronigativity_ev 5.233

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 3.3209178995876787

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OS(=O)(=O)O)OC4C(C(C(C(O4)CO)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@@H](Oc2cc(ccc2O)c2cc(=O)c3c(o2)cc(cc3O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H20O14S/c22-7-16-18(26)19(27)20(28)21(34-16)33-14-3-8(1-2-10(14)23)13-6-12(25)17-11(24)4-9(5-15(17)32-13)35-36(29,30)31/h1-6,16,18-24,26-28H,7H2,(H,29,30,31)/f/h29H

InChI_3D 1S/C21H20O14S/c22-7-16-18(26)19(27)20(28)21(34-16)33-14-3-8(1-2-10(14)23)13-6-12(25)17-11(24)4-9(5-15(17)32-13)35-36(29,30)31/h1-6,16,18-24,26-28H,7H2,(H,29,30,31)/t16-,18+,19-,20-,21+/m0/s1

AuxInfo 1/1/N:1,2,3,5,4,13,21,6,11,9,12,15,14,10,8,19,7,17,16,18,20,32,27,28,22,30,29,31,23,24,33,25,34,26,35,36/E:(29,30,31)/F:1,2,3,5,4,13,21,6,11,9,12,15,14,10,8,19,7,17,16,18,20,32,27,28,22,30,29,31,33,23,24,25,34,26,35,36/E:(30,31)/CRV:36.6/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;s16;s16;s17;s18;s19;d15;;;s8s14;s19s20;s9;s12;s16;s17;s18;s21;;s10s20;s11;d23d24s33s35;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s27;s28;s29;s30;s31;s32;s33;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.2462,-1.7163,0;8.2324,-1.5503,0;6.6049,-.949,0;8.5807,-.6074,0;6.9532,-.0061,0;9.7173,.7233,0;2.5998,-1.5032,0;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;7.9429,.1695,0;6.9485,3.0016,0;.8675,-1.4978,0;5.7273,-2.5855,0;8.2206,-3.3002,0;5.7408,-.4457,0;10.3668,1.4837,0;-3.2472,.871,0;6.9541,.9939,0;-1.5182,1.8762,0;-2.3827,1.3736,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;7.4145,-2.1871,0;8.7243,-1.6399,0;6.2824,-1.3311,0;9.012,-.8603,0;6.4611,.0821,0;10.0975,.3986,0;9.3371,1.0481,0;6.9475,3.5016,0;1.3004,-1.748,0;5.7254,-3.0855,0;8.6519,-3.5531,0;5.3068,-.694,0;10.8584,1.3926,0;-3.2457,.371,0;

Duplicates ChEBI188114_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188114_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188114_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188114_s0.sdf

Formula	C₂₁H₂₀O₁₄S
MW	528.44
InChIKey	OTZOUMPODICORE-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	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-2.36
logP	0.3123
PSA	242.03
MR	118.332
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-509.10955
PM7_Total_Energy_ev	-7159.07282
PM7_Electronic_Energy_ev	-62458.07227
PM7_Dipole_Debye	4.6598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.356
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	436.29
PM7_COSMO_Volue_cubic_ang	532.74
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	9.356
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-5.233
PM7_Electronigativity_ev	5.233
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	3.3209178995876787
OPENEYE_Name	[5-hydroxy-2-[4-hydroxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-4-oxo-chromen-7-yl] hydrogen sulfate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OS(=O)(=O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H](Oc2cc(ccc2O)c2cc(=O)c3c(o2)cc(cc3O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H20O14S/c22-7-16-18(26)19(27)20(28)21(34-16)33-14-3-8(1-2-10(14)23)13-6-12(25)17-11(24)4-9(5-15(17)32-13)35-36(29,30)31/h1-6,16,18-24,26-28H,7H2,(H,29,30,31)/f/h29H
InChI_3D	1S/C21H20O14S/c22-7-16-18(26)19(27)20(28)21(34-16)33-14-3-8(1-2-10(14)23)13-6-12(25)17-11(24)4-9(5-15(17)32-13)35-36(29,30)31/h1-6,16,18-24,26-28H,7H2,(H,29,30,31)/t16-,18+,19-,20-,21+/m0/s1
AuxInfo	1/1/N:1,2,3,5,4,13,21,6,11,9,12,15,14,10,8,19,7,17,16,18,20,32,27,28,22,30,29,31,23,24,33,25,34,26,35,36/E:(29,30,31)/F:1,2,3,5,4,13,21,6,11,9,12,15,14,10,8,19,7,17,16,18,20,32,27,28,22,30,29,31,33,23,24,25,34,26,35,36/E:(30,31)/CRV:36.6/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;s16;s16;s17;s18;s19;d15;;;s8s14;s19s20;s9;s12;s16;s17;s18;s21;;s10s20;s11;d23d24s33s35;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s27;s28;s29;s30;s31;s32;s33;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.2462,-1.7163,0;8.2324,-1.5503,0;6.6049,-.949,0;8.5807,-.6074,0;6.9532,-.0061,0;9.7173,.7233,0;2.5998,-1.5032,0;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;7.9429,.1695,0;6.9485,3.0016,0;.8675,-1.4978,0;5.7273,-2.5855,0;8.2206,-3.3002,0;5.7408,-.4457,0;10.3668,1.4837,0;-3.2472,.871,0;6.9541,.9939,0;-1.5182,1.8762,0;-2.3827,1.3736,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;7.4145,-2.1871,0;8.7243,-1.6399,0;6.2824,-1.3311,0;9.012,-.8603,0;6.4611,.0821,0;10.0975,.3986,0;9.3371,1.0481,0;6.9475,3.5016,0;1.3004,-1.748,0;5.7254,-3.0855,0;8.6519,-3.5531,0;5.3068,-.694,0;10.8584,1.3926,0;-3.2457,.371,0;
Duplicates	ChEBI188114_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188114_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188114_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188114_s0.sdf