CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191529_s0 (105320)

Formula C₂₁H₁₈O₁₂

MW 462.37

InChIKey UNIJYMVRSKZTJI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.09

logP 0.1165

PSA 189.26

MR 110.739

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.15649

PM7_Total_Energy_ev -6364.11667

PM7_Electronic_Energy_ev -53262.34526

PM7_Dipole_Debye 3.19846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -1.771

PM7_COSMO_Area_square_ang 397.24

PM7_COSMO_Volue_cubic_ang 477.17

PM7_Electron_Affinity_ev 1.771

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -5.5655

PM7_Electronigativity_ev 5.5655

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 4.081537784951904

OPENEYE_Name 6,13-dihydroxy-7-methoxy-14-[(2~{S},3~{S},4~{S},5~{S},6~{R})-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)OC)O)c(=O)oc3c(c1O)OC5C(C(C(C(O5)C)O)O)O

Canonical_SMILES COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C21H18O12/c1-5-12(24)13(25)14(26)21(30-5)33-16-9(23)4-7-11-10-6(20(28)32-18(11)16)3-8(22)15(29-2)17(10)31-19(7)27/h3-5,12-14,21-26H,1-2H3

InChI_3D 1S/C21H18O12/c1-5-12(24)13(25)14(26)21(30-5)33-16-9(23)4-7-11-10-6(20(28)32-18(11)16)3-8(22)15(29-2)17(10)31-19(7)27/h3-5,12-14,21-26H,1-2H3/t5-,12-,13+,14+,21+/m1/s1

AuxInfo 1/0/N:20,21,2,1,18,6,5,10,9,4,3,16,15,17,12,11,8,7,13,14,19,28,27,30,29,31,22,23,33,26,25,24,32/rA:51cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;d3;d4;s1;s2;s7d9;s8d10;s5;s6;;s15;s15;s16;s17;s18;;d13;d14;s7s14;s8s13;s18s19;s9;s10;s15;s16;s17;s11s19;s12s21;s1;s2;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;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;-3.0746,2.6905,0;-2.9067,3.6763,0;-2.3085,2.0477,0;-1.9631,4.0229,0;-1.3649,2.3943,0;-.6303,5.157,0;4.5152,-2.6391,0;1.4989,-2.6137,0;3.5476,2.6077,0;2.0262,1.7523,0;3.0185,-1.7587,0;-1.1874,3.3837,0;-1,-.0014,0;6.0563,-.0448,0;-3.9466,1.1732,0;-4.6566,3.6678,0;-1.8067,1.1827,0;-.3649,2.3933,0;5.0264,-1.7796,0;.2598,-1.3049,0;4.8132,1.2877,0;-3.5451,2.8597,0;-2.9954,4.1684,0;-2.6912,1.726,0;-2.2152,4.4547,0;-1.2776,1.902,0;-.9543,5.5378,0;-.3063,4.7762,0;-.2495,5.481,0;4.0855,-2.3835,0;4.945,-2.8947,0;4.2596,-3.0689,0;-1.2494,-.4348,0;6.3117,.3851,0;-4.4466,1.1723,0;-4.9087,4.0996,0;-1.3068,1.1837,0;

Duplicates ChEBI191529_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191529_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191529_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191529_s0.sdf

Formula	C₂₁H₁₈O₁₂
MW	462.37
InChIKey	UNIJYMVRSKZTJI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.09
logP	0.1165
PSA	189.26
MR	110.739
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.15649
PM7_Total_Energy_ev	-6364.11667
PM7_Electronic_Energy_ev	-53262.34526
PM7_Dipole_Debye	3.19846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-1.771
PM7_COSMO_Area_square_ang	397.24
PM7_COSMO_Volue_cubic_ang	477.17
PM7_Electron_Affinity_ev	1.771
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-5.5655
PM7_Electronigativity_ev	5.5655
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	4.081537784951904
OPENEYE_Name	6,13-dihydroxy-7-methoxy-14-[(2~{S},3~{S},4~{S},5~{S},6~{R})-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)OC)O)c(=O)oc3c(c1O)OC5C(C(C(C(O5)C)O)O)O
Canonical_SMILES	COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C21H18O12/c1-5-12(24)13(25)14(26)21(30-5)33-16-9(23)4-7-11-10-6(20(28)32-18(11)16)3-8(22)15(29-2)17(10)31-19(7)27/h3-5,12-14,21-26H,1-2H3
InChI_3D	1S/C21H18O12/c1-5-12(24)13(25)14(26)21(30-5)33-16-9(23)4-7-11-10-6(20(28)32-18(11)16)3-8(22)15(29-2)17(10)31-19(7)27/h3-5,12-14,21-26H,1-2H3/t5-,12-,13+,14+,21+/m1/s1
AuxInfo	1/0/N:20,21,2,1,18,6,5,10,9,4,3,16,15,17,12,11,8,7,13,14,19,28,27,30,29,31,22,23,33,26,25,24,32/rA:51cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;d3;d4;s1;s2;s7d9;s8d10;s5;s6;;s15;s15;s16;s17;s18;;d13;d14;s7s14;s8s13;s18s19;s9;s10;s15;s16;s17;s11s19;s12s21;s1;s2;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;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;-3.0746,2.6905,0;-2.9067,3.6763,0;-2.3085,2.0477,0;-1.9631,4.0229,0;-1.3649,2.3943,0;-.6303,5.157,0;4.5152,-2.6391,0;1.4989,-2.6137,0;3.5476,2.6077,0;2.0262,1.7523,0;3.0185,-1.7587,0;-1.1874,3.3837,0;-1,-.0014,0;6.0563,-.0448,0;-3.9466,1.1732,0;-4.6566,3.6678,0;-1.8067,1.1827,0;-.3649,2.3933,0;5.0264,-1.7796,0;.2598,-1.3049,0;4.8132,1.2877,0;-3.5451,2.8597,0;-2.9954,4.1684,0;-2.6912,1.726,0;-2.2152,4.4547,0;-1.2776,1.902,0;-.9543,5.5378,0;-.3063,4.7762,0;-.2495,5.481,0;4.0855,-2.3835,0;4.945,-2.8947,0;4.2596,-3.0689,0;-1.2494,-.4348,0;6.3117,.3851,0;-4.4466,1.1723,0;-4.9087,4.0996,0;-1.3068,1.1837,0;
Duplicates	ChEBI191529_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191529_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191529_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191529_s0.sdf