CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196606 (2539417)

Formula C₂₀H₁₆O₁₂

MW 448.34

InChIKey KZNKCBZPDDLIGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.83

logP -0.1865

PSA 200.26

MR 106.27

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.99512

PM7_Total_Energy_ev -6214.74025

PM7_Electronic_Energy_ev -50817.30093

PM7_Dipole_Debye 2.70552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.631

PM7_LUMO_Energy_ev -1.982

PM7_COSMO_Area_square_ang 377.8

PM7_COSMO_Volue_cubic_ang 454.26

PM7_Electron_Affinity_ev 1.982

PM7_Ionization_Energy_ev 9.631

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -5.8065

PM7_Electronigativity_ev 5.8065

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 4.407823539024709

OPENEYE_Name 6,7,13-trihydroxy-14-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

SMILES c1c2c3c4c(cc(c(c4oc2=O)OC5C(C(C(C(O5)C)O)O)O)O)c(=O)oc3c(c1O)O

Canonical_SMILES O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)O

InChI 1/C20H16O12/c1-4-11(23)13(25)14(26)20(29-4)32-15-8(22)3-6-10-9-5(19(28)31-17(10)15)2-7(21)12(24)16(9)30-18(6)27/h2-4,11,13-14,20-26H,1H3

InChI_3D 1S/C20H16O12/c1-4-11(23)13(25)14(26)20(29-4)32-15-8(22)3-6-10-9-5(19(28)31-17(10)15)2-7(21)12(24)16(9)30-18(6)27/h2-4,11,13-14,20-26H,1H3/t4-,11-,13+,14+,20-/m0/s1

AuxInfo 1/0/N:20,1,2,18,5,6,9,10,3,4,16,11,15,17,12,7,8,14,13,19,26,27,30,28,29,31,22,21,25,23,24,32/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;d3;d4;s1;s2;s7d9;s8d10;s5;s6;;s15;s15;s16;s17;s18;d13;d14;s7s14;s8s13;s18s19;s9;s10;s11;s15;s16;s17;s12s19;s1;s2;s15;s16;s17;s18;s19;s20;s20;s20;s26;s27;s28;s29;s30;s31;/rC:.5086,-.8712,0;4.5588,.8573,0;2.0181,-.002,0;3.0256,-.0107,0;1.5086,-.8706,0;3.5443,.8642,0;1.5203,.8769,0;3.5211,-.8927,0;;5.0564,-.0322,0;.5086,.8769,0;4.5376,-.9072,0;2.006,-1.7518,0;3.0421,1.7449,0;7.7323,-2.1091,0;7.5526,-3.0929,0;6.9739,-1.4573,0;6.605,-3.4282,0;6.0263,-1.7925,0;7.4693,-4.9498,0;1.4989,-2.6137,0;3.5476,2.6077,0;2.0262,1.7523,0;3.0185,-1.7587,0;5.837,-2.7797,0;-1,-.0014,0;6.0563,-.0448,0;.0095,1.7434,0;8.6223,-.6024,0;9.3026,-3.1053,0;7.7469,-.8229,0;5.0264,-1.7796,0;.2598,-1.3049,0;4.8132,1.2877,0;8.2007,-2.2839,0;7.6355,-3.586,0;6.7282,-1.0218,0;6.2203,-3.7476,0;5.9449,-1.2992,0;7.9041,-4.7029,0;7.0346,-5.1968,0;7.7163,-5.3846,0;-1.2494,-.4348,0;6.3117,.3851,0;-.4905,1.7439,0;9.1223,-.6074,0;9.5495,-3.54,0;7.6655,-.3296,0;

Duplicates CHEMBL5196606

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196606.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196606.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196606.sdf

Formula	C₂₀H₁₆O₁₂
MW	448.34
InChIKey	KZNKCBZPDDLIGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.83
logP	-0.1865
PSA	200.26
MR	106.27
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.99512
PM7_Total_Energy_ev	-6214.74025
PM7_Electronic_Energy_ev	-50817.30093
PM7_Dipole_Debye	2.70552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.631
PM7_LUMO_Energy_ev	-1.982
PM7_COSMO_Area_square_ang	377.8
PM7_COSMO_Volue_cubic_ang	454.26
PM7_Electron_Affinity_ev	1.982
PM7_Ionization_Energy_ev	9.631
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-5.8065
PM7_Electronigativity_ev	5.8065
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	4.407823539024709
OPENEYE_Name	6,7,13-trihydroxy-14-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
SMILES	c1c2c3c4c(cc(c(c4oc2=O)OC5C(C(C(C(O5)C)O)O)O)O)c(=O)oc3c(c1O)O
Canonical_SMILES	O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)O
InChI	1/C20H16O12/c1-4-11(23)13(25)14(26)20(29-4)32-15-8(22)3-6-10-9-5(19(28)31-17(10)15)2-7(21)12(24)16(9)30-18(6)27/h2-4,11,13-14,20-26H,1H3
InChI_3D	1S/C20H16O12/c1-4-11(23)13(25)14(26)20(29-4)32-15-8(22)3-6-10-9-5(19(28)31-17(10)15)2-7(21)12(24)16(9)30-18(6)27/h2-4,11,13-14,20-26H,1H3/t4-,11-,13+,14+,20-/m0/s1
AuxInfo	1/0/N:20,1,2,18,5,6,9,10,3,4,16,11,15,17,12,7,8,14,13,19,26,27,30,28,29,31,22,21,25,23,24,32/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;d3;d4;s1;s2;s7d9;s8d10;s5;s6;;s15;s15;s16;s17;s18;d13;d14;s7s14;s8s13;s18s19;s9;s10;s11;s15;s16;s17;s12s19;s1;s2;s15;s16;s17;s18;s19;s20;s20;s20;s26;s27;s28;s29;s30;s31;/rC:.5086,-.8712,0;4.5588,.8573,0;2.0181,-.002,0;3.0256,-.0107,0;1.5086,-.8706,0;3.5443,.8642,0;1.5203,.8769,0;3.5211,-.8927,0;;5.0564,-.0322,0;.5086,.8769,0;4.5376,-.9072,0;2.006,-1.7518,0;3.0421,1.7449,0;7.7323,-2.1091,0;7.5526,-3.0929,0;6.9739,-1.4573,0;6.605,-3.4282,0;6.0263,-1.7925,0;7.4693,-4.9498,0;1.4989,-2.6137,0;3.5476,2.6077,0;2.0262,1.7523,0;3.0185,-1.7587,0;5.837,-2.7797,0;-1,-.0014,0;6.0563,-.0448,0;.0095,1.7434,0;8.6223,-.6024,0;9.3026,-3.1053,0;7.7469,-.8229,0;5.0264,-1.7796,0;.2598,-1.3049,0;4.8132,1.2877,0;8.2007,-2.2839,0;7.6355,-3.586,0;6.7282,-1.0218,0;6.2203,-3.7476,0;5.9449,-1.2992,0;7.9041,-4.7029,0;7.0346,-5.1968,0;7.7163,-5.3846,0;-1.2494,-.4348,0;6.3117,.3851,0;-.4905,1.7439,0;9.1223,-.6074,0;9.5495,-3.54,0;7.6655,-.3296,0;
Duplicates	CHEMBL5196606
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196606.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196606.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196606.sdf