CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192273 (105907)

Formula C₂₈H₂₈O₁₀

MW 524.52

InChIKey XCQZDTOTILKBSN-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.38

logP 4.799

PSA 159.82

MR 138.559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.11949

PM7_Total_Energy_ev -6770.98702

PM7_Electronic_Energy_ev -62097.36583

PM7_Dipole_Debye 5.10713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 498.83

PM7_COSMO_Volue_cubic_ang 607.01

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 2.9306863912231558

OPENEYE_Name 4-[3-(2,4-dihydroxy-6-methyl-benzoyl)oxy-5-methoxy-2,4,6-trimethyl-benzoyl]oxy-6-hydroxy-2,3-dimethyl-benzoic acid

SMILES c1c(c(c(cc1O)O)C(=O)Oc2c(c(c(c(c2C)OC)C)C(=O)Oc3cc(c(c(c3C)C)C(=O)O)O)C)C

Canonical_SMILES COc1c(C)c(C(=O)Oc2cc(O)c(c(c2C)C)C(=O)O)c(c(c1C)OC(=O)c1c(C)cc(cc1O)O)C

InChI 1/C28H28O10/c1-11-8-17(29)9-18(30)21(11)27(34)38-25-15(5)22(14(4)24(36-7)16(25)6)28(35)37-20-10-19(31)23(26(32)33)13(3)12(20)2/h8-10,29-31H,1-7H3,(H,32,33)/f/h32H

InChI_3D 1S/C28H28O10/c1-11-8-17(29)9-18(30)21(11)27(34)38-25-15(5)22(14(4)24(36-7)16(25)6)28(35)37-20-10-19(31)23(26(32)33)13(3)12(20)2/h8-10,29-31H,1-7H3,(H,32,33)

AuxInfo 1/1/N:22,26,25,24,23,27,28,1,2,3,7,11,10,9,8,12,13,14,15,16,5,4,6,18,17,20,21,19,32,33,34,30,35,31,29,38,36,37/E:(32,33)/F:22,26,25,24,23,27,28,1,2,3,7,11,10,9,8,12,13,14,15,16,5,4,6,18,17,20,21,19,32,33,34,35,30,31,29,38,36,37/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s5;d4;s4;d6;s10;;s1d2;s2d5;d3s6;s3d11;s8d12;d9s12;s4;s6;s5;s7;s8;s9;s10;s11;s12;;d19;d20;d21;s13;s14;s15;s20;s16s19;s17s21;s18s28;s1;s2;s3;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s32;s33;s34;s35;/rC:;.8675,1.5027,0;-6.9356,1.9696,0;-4.3404,3.4899,0;-.8675,1.5027,0;-8.6707,1.9594,0;-.8675,.4975,0;-3.4707,2.9963,0;-4.3449,4.4951,0;-8.6794,2.9594,0;-7.8119,3.4671,0;-2.6099,4.5028,0;.8675,.4975,0;0,2.0104,0;-7.8032,1.4619,0;-6.9355,2.9747,0;-2.6054,3.4976,0;-3.4796,5.0066,0;-5.2035,2.9849,0;-9.5338,1.4543,0;-1.735,2.0001,0;-1.7328,-.0038,0;-3.463,1.2463,0;-5.2145,4.9888,0;-9.5491,3.453,0;-7.8207,4.467,0;-1.0956,5.38,0;-2.6202,6.5104,0;-5.1977,1.9849,0;-10.4027,1.9492,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-7.7988,.4619,0;-9.5279,.4543,0;-6.0724,3.4798,0;-1.7379,3.0001,0;-3.484,6.0066,0;0,-.5,0;1.3012,1.7514,0;-6.5018,1.7209,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-2.963,1.2485,0;-3.963,1.2441,0;-3.4608,.7463,0;-5.4613,4.5539,0;-4.9677,5.4236,0;-5.6494,5.2356,0;-9.7959,3.0182,0;-9.3023,3.8879,0;-9.9839,3.6999,0;-8.3206,4.4626,0;-7.3207,4.4714,0;-7.8251,4.967,0;-1.3462,5.8126,0;-.845,4.9473,0;-.6629,5.6306,0;-2.3683,6.0785,0;-2.8721,6.9424,0;-2.1883,6.7623,0;2.1662,.2456,0;-.433,3.2604,0;-7.3646,.2138,0;-9.9594,.2018,0;

Duplicates ChEBI192273

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192273.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192273.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192273.sdf

Formula	C₂₈H₂₈O₁₀
MW	524.52
InChIKey	XCQZDTOTILKBSN-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.38
logP	4.799
PSA	159.82
MR	138.559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.11949
PM7_Total_Energy_ev	-6770.98702
PM7_Electronic_Energy_ev	-62097.36583
PM7_Dipole_Debye	5.10713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	498.83
PM7_COSMO_Volue_cubic_ang	607.01
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	2.9306863912231558
OPENEYE_Name	4-[3-(2,4-dihydroxy-6-methyl-benzoyl)oxy-5-methoxy-2,4,6-trimethyl-benzoyl]oxy-6-hydroxy-2,3-dimethyl-benzoic acid
SMILES	c1c(c(c(cc1O)O)C(=O)Oc2c(c(c(c(c2C)OC)C)C(=O)Oc3cc(c(c(c3C)C)C(=O)O)O)C)C
Canonical_SMILES	COc1c(C)c(C(=O)Oc2cc(O)c(c(c2C)C)C(=O)O)c(c(c1C)OC(=O)c1c(C)cc(cc1O)O)C
InChI	1/C28H28O10/c1-11-8-17(29)9-18(30)21(11)27(34)38-25-15(5)22(14(4)24(36-7)16(25)6)28(35)37-20-10-19(31)23(26(32)33)13(3)12(20)2/h8-10,29-31H,1-7H3,(H,32,33)/f/h32H
InChI_3D	1S/C28H28O10/c1-11-8-17(29)9-18(30)21(11)27(34)38-25-15(5)22(14(4)24(36-7)16(25)6)28(35)37-20-10-19(31)23(26(32)33)13(3)12(20)2/h8-10,29-31H,1-7H3,(H,32,33)
AuxInfo	1/1/N:22,26,25,24,23,27,28,1,2,3,7,11,10,9,8,12,13,14,15,16,5,4,6,18,17,20,21,19,32,33,34,30,35,31,29,38,36,37/E:(32,33)/F:22,26,25,24,23,27,28,1,2,3,7,11,10,9,8,12,13,14,15,16,5,4,6,18,17,20,21,19,32,33,34,35,30,31,29,38,36,37/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s5;d4;s4;d6;s10;;s1d2;s2d5;d3s6;s3d11;s8d12;d9s12;s4;s6;s5;s7;s8;s9;s10;s11;s12;;d19;d20;d21;s13;s14;s15;s20;s16s19;s17s21;s18s28;s1;s2;s3;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s32;s33;s34;s35;/rC:;.8675,1.5027,0;-6.9356,1.9696,0;-4.3404,3.4899,0;-.8675,1.5027,0;-8.6707,1.9594,0;-.8675,.4975,0;-3.4707,2.9963,0;-4.3449,4.4951,0;-8.6794,2.9594,0;-7.8119,3.4671,0;-2.6099,4.5028,0;.8675,.4975,0;0,2.0104,0;-7.8032,1.4619,0;-6.9355,2.9747,0;-2.6054,3.4976,0;-3.4796,5.0066,0;-5.2035,2.9849,0;-9.5338,1.4543,0;-1.735,2.0001,0;-1.7328,-.0038,0;-3.463,1.2463,0;-5.2145,4.9888,0;-9.5491,3.453,0;-7.8207,4.467,0;-1.0956,5.38,0;-2.6202,6.5104,0;-5.1977,1.9849,0;-10.4027,1.9492,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-7.7988,.4619,0;-9.5279,.4543,0;-6.0724,3.4798,0;-1.7379,3.0001,0;-3.484,6.0066,0;0,-.5,0;1.3012,1.7514,0;-6.5018,1.7209,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-2.963,1.2485,0;-3.963,1.2441,0;-3.4608,.7463,0;-5.4613,4.5539,0;-4.9677,5.4236,0;-5.6494,5.2356,0;-9.7959,3.0182,0;-9.3023,3.8879,0;-9.9839,3.6999,0;-8.3206,4.4626,0;-7.3207,4.4714,0;-7.8251,4.967,0;-1.3462,5.8126,0;-.845,4.9473,0;-.6629,5.6306,0;-2.3683,6.0785,0;-2.8721,6.9424,0;-2.1883,6.7623,0;2.1662,.2456,0;-.433,3.2604,0;-7.3646,.2138,0;-9.9594,.2018,0;
Duplicates	ChEBI192273
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192273.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192273.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192273.sdf