CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193514_s0 (106846)

Formula C₂₃H₁₈O₁₂

MW 486.39

InChIKey OZQCJLVYNMRZKA-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 7

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 -0.51

logP 0.2688

PSA 185.35

MR 114.223

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.67578

PM7_Total_Energy_ev -6607.77281

PM7_Electronic_Energy_ev -58704.40427

PM7_Dipole_Debye 1.94379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 402.87

PM7_COSMO_Volue_cubic_ang 489.75

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -5.152

PM7_Electronigativity_ev 5.152

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 3.239334146936783

OPENEYE_Name (2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(3~{S},7~{S})-15-hydroxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,4,9,11,14(19),15,17-heptaen-11-yl]oxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc2c(c(c1)O)c(=O)c3c(o2)c4c(cc3OC5C(C(C(C(O5)C(=O)O)O)O)O)OC6C4C=CO6

Canonical_SMILES OC(=O)[C@H]1O[C@@H](Oc2cc3O[C@H]4[C@H](c3c3c2c(=O)c2c(o3)cccc2O)C=CO4)[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C23H18O12/c24-8-2-1-3-9-13(8)15(25)14-11(34-23-18(28)16(26)17(27)20(35-23)21(29)30)6-10-12(19(14)32-9)7-4-5-31-22(7)33-10/h1-7,16-18,20,22-24,26-28H,(H,29,30)/f/h29H

InChI_3D 1S/C23H18O12/c24-8-2-1-3-9-13(8)15(25)14-11(34-23-18(28)16(26)17(27)20(35-23)21(29)30)6-10-12(19(14)32-9)7-4-5-31-22(7)33-10/h1-7,16-18,20,22-24,26-28H,(H,29,30)/t7-,16+,17+,18+,20-,22-,23+/m0/s1

AuxInfo 1/1/N:1,3,2,13,14,4,17,11,8,9,12,7,5,6,15,20,19,21,10,18,16,22,23,30,24,33,32,34,25,31,28,26,27,35,29/E:(29,30)/F:1,3,2,13,14,4,17,11,8,9,12,7,5,6,15,20,19,21,10,18,16,22,23,30,24,33,32,34,31,25,28,26,27,35,29/rA:53cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d5;d4s7;s6d7;d3s5;s4d6;;d13;s5s6;;s7s13;s16;s18;s19;s20;s17;s21;d15;d16;s8s10;s9s22;s14s22;s18s23;s11;s16;s19;s20;s21;s12s23;s1;s2;s3;s4;s13;s14;s17;s18;s19;s20;s21;s22;s23;s30;s31;s32;s33;s34;/rC:2.9418,7.1327,0;3.5816,6.3642,0;1.9563,6.963,0;2.8385,1.8422,0;2.2504,5.2561,0;2.5444,3.5492,0;4.1697,2.9504,0;3.2358,5.4258,0;3.8239,2.012,0;3.5299,3.7189,0;1.6106,6.0246,0;2.1987,2.6108,0;6.0001,3.4675,0;6.7857,2.8487,0;1.9046,4.3177,0;-1.2132,2.441,0;5.1689,2.9115,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;5.4408,1.9492,0;.8675,1.5027,0;.9192,4.1479,0;-.5734,3.2096,0;3.8756,4.6573,0;4.6095,1.3933,0;6.44,1.9104,0;0,2.0104,0;.6251,5.8549,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;3.1146,7.6019,0;4.0743,6.4491,0;1.6364,7.3472,0;2.6656,1.3731,0;6.0196,3.9671,0;7.2669,2.9846,0;5.033,3.3927,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;5.5767,1.468,0;1.3597,1.4149,0;.4522,5.3857,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI193514_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193514_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193514_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193514_s0.sdf

Formula	C₂₃H₁₈O₁₂
MW	486.39
InChIKey	OZQCJLVYNMRZKA-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	7
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	-0.51
logP	0.2688
PSA	185.35
MR	114.223
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.67578
PM7_Total_Energy_ev	-6607.77281
PM7_Electronic_Energy_ev	-58704.40427
PM7_Dipole_Debye	1.94379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	402.87
PM7_COSMO_Volue_cubic_ang	489.75
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-5.152
PM7_Electronigativity_ev	5.152
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	3.239334146936783
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(3~{S},7~{S})-15-hydroxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,4,9,11,14(19),15,17-heptaen-11-yl]oxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc2c(c(c1)O)c(=O)c3c(o2)c4c(cc3OC5C(C(C(C(O5)C(=O)O)O)O)O)OC6C4C=CO6
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](Oc2cc3O[C@H]4[C@H](c3c3c2c(=O)c2c(o3)cccc2O)C=CO4)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C23H18O12/c24-8-2-1-3-9-13(8)15(25)14-11(34-23-18(28)16(26)17(27)20(35-23)21(29)30)6-10-12(19(14)32-9)7-4-5-31-22(7)33-10/h1-7,16-18,20,22-24,26-28H,(H,29,30)/f/h29H
InChI_3D	1S/C23H18O12/c24-8-2-1-3-9-13(8)15(25)14-11(34-23-18(28)16(26)17(27)20(35-23)21(29)30)6-10-12(19(14)32-9)7-4-5-31-22(7)33-10/h1-7,16-18,20,22-24,26-28H,(H,29,30)/t7-,16+,17+,18+,20-,22-,23+/m0/s1
AuxInfo	1/1/N:1,3,2,13,14,4,17,11,8,9,12,7,5,6,15,20,19,21,10,18,16,22,23,30,24,33,32,34,25,31,28,26,27,35,29/E:(29,30)/F:1,3,2,13,14,4,17,11,8,9,12,7,5,6,15,20,19,21,10,18,16,22,23,30,24,33,32,34,31,25,28,26,27,35,29/rA:53cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d5;d4s7;s6d7;d3s5;s4d6;;d13;s5s6;;s7s13;s16;s18;s19;s20;s17;s21;d15;d16;s8s10;s9s22;s14s22;s18s23;s11;s16;s19;s20;s21;s12s23;s1;s2;s3;s4;s13;s14;s17;s18;s19;s20;s21;s22;s23;s30;s31;s32;s33;s34;/rC:2.9418,7.1327,0;3.5816,6.3642,0;1.9563,6.963,0;2.8385,1.8422,0;2.2504,5.2561,0;2.5444,3.5492,0;4.1697,2.9504,0;3.2358,5.4258,0;3.8239,2.012,0;3.5299,3.7189,0;1.6106,6.0246,0;2.1987,2.6108,0;6.0001,3.4675,0;6.7857,2.8487,0;1.9046,4.3177,0;-1.2132,2.441,0;5.1689,2.9115,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;5.4408,1.9492,0;.8675,1.5027,0;.9192,4.1479,0;-.5734,3.2096,0;3.8756,4.6573,0;4.6095,1.3933,0;6.44,1.9104,0;0,2.0104,0;.6251,5.8549,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;3.1146,7.6019,0;4.0743,6.4491,0;1.6364,7.3472,0;2.6656,1.3731,0;6.0196,3.9671,0;7.2669,2.9846,0;5.033,3.3927,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;5.5767,1.468,0;1.3597,1.4149,0;.4522,5.3857,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI193514_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193514_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193514_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193514_s0.sdf