CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190096_s0 (104191)

Formula C₂₈H₂₄O₁₅

MW 600.49

InChIKey KTTNFIOZYNBKEY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 15

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.23

logP 1.4702

PSA 257.04

MR 144.703

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -530.16891

PM7_Total_Energy_ev -8191.02349

PM7_Electronic_Energy_ev -82447.8539

PM7_Dipole_Debye 7.68613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 471.13

PM7_COSMO_Volue_cubic_ang 642.77

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 3.2311319785759296

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{R},6~{R})-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)O)O)OC(=O)c5cc(c(c(c5)O)O)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1ccc(c(c1)O)O

InChI 1/C28H24O15/c1-9-20(35)23(38)26(42-27(39)11-5-16(33)21(36)17(34)6-11)28(40-9)43-25-22(37)19-15(32)7-12(29)8-18(19)41-24(25)10-2-3-13(30)14(31)4-10/h2-9,20,23,26,28-36,38H,1H3

InChI_3D 1S/C28H24O15/c1-9-20(35)23(38)26(42-27(39)11-5-16(33)21(36)17(34)6-11)28(40-9)43-25-22(37)19-15(32)7-12(29)8-18(19)41-24(25)10-2-3-13(30)14(31)4-10/h2-9,20,23,26,28-36,38H,1H3/t9-,20+,23+,26+,28+/m1/s1

AuxInfo 1/0/N:28,1,2,3,4,5,7,6,26,8,10,16,12,13,17,14,15,11,9,24,18,20,23,19,21,25,22,27,37,33,34,38,35,36,41,39,29,40,30,32,31,43,42/E:(5,6)(16,17)(33,34)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;;d4s5;d6s9;s2;s3d12;s4;d5;s6d7;s7d9;d14s15;s8;s9;d19s20;s10;;s23;s23;s24;s25;s26;d20;d22;s11s19;s26s27;s12;s13;s14;s15;s16;s17;s18;s23;s24;s21s27;s22s25;s1;s2;s3;s4;s5;s6;s7;s23;s24;s25;s26;s27;s28;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;3.1089,-5.4408,0;1.3739,-5.431,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;2.2442,-4.9384,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;3.1032,-6.446,0;1.3682,-6.4362,0;0,1.0057,0;.868,-.4978,0;2.2328,-6.9488,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.254,-3.1884,0;4.626,-3.9666,0;5.6125,-3.8024,0;3.9861,-3.1982,0;5.9625,-2.8601,0;4.3361,-2.2559,0;7.1015,-1.5314,0;2.5998,-1.5032,0;1.3909,-2.6835,0;2.6052,1.5109,0;5.3261,-2.0821,0;6.9528,2.9942,0;5.2216,4.011,0;3.9679,-6.9483,0;.4979,-6.9287,0;-.8675,1.5031,0;.8675,-1.4978,0;2.2272,-7.9487,0;3.7572,-4.4617,0;5.5975,-5.5523,0;4.3408,-.5059,0;3.1229,-2.6933,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;3.5429,-5.1926,0;.9427,-5.1779,0;.8678,2.0138,0;-.4327,-.2506,0;4.7935,-4.4378,0;6.1042,-3.8929,0;3.6629,-3.5797,0;6.3934,-3.1138,0;3.8441,-2.1668,0;6.7219,-1.206,0;7.4269,-1.1518,0;7.4811,-1.8568,0;7.3841,2.7412,0;5.6556,4.2593,0;4.4015,-6.6995,0;.4936,-7.4287,0;-1.2998,1.2518,0;.4343,-1.7476,0;2.6588,-8.2012,0;3.7544,-4.9617,0;6.0284,-5.806,0;

Duplicates ChEBI190096_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190096_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190096_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190096_s0.sdf

Formula	C₂₈H₂₄O₁₅
MW	600.49
InChIKey	KTTNFIOZYNBKEY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	15
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.23
logP	1.4702
PSA	257.04
MR	144.703
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-530.16891
PM7_Total_Energy_ev	-8191.02349
PM7_Electronic_Energy_ev	-82447.8539
PM7_Dipole_Debye	7.68613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	471.13
PM7_COSMO_Volue_cubic_ang	642.77
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	3.2311319785759296
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{R},6~{R})-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)O)O)OC(=O)c5cc(c(c(c5)O)O)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1ccc(c(c1)O)O
InChI	1/C28H24O15/c1-9-20(35)23(38)26(42-27(39)11-5-16(33)21(36)17(34)6-11)28(40-9)43-25-22(37)19-15(32)7-12(29)8-18(19)41-24(25)10-2-3-13(30)14(31)4-10/h2-9,20,23,26,28-36,38H,1H3
InChI_3D	1S/C28H24O15/c1-9-20(35)23(38)26(42-27(39)11-5-16(33)21(36)17(34)6-11)28(40-9)43-25-22(37)19-15(32)7-12(29)8-18(19)41-24(25)10-2-3-13(30)14(31)4-10/h2-9,20,23,26,28-36,38H,1H3/t9-,20+,23+,26+,28+/m1/s1
AuxInfo	1/0/N:28,1,2,3,4,5,7,6,26,8,10,16,12,13,17,14,15,11,9,24,18,20,23,19,21,25,22,27,37,33,34,38,35,36,41,39,29,40,30,32,31,43,42/E:(5,6)(16,17)(33,34)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;;d4s5;d6s9;s2;s3d12;s4;d5;s6d7;s7d9;d14s15;s8;s9;d19s20;s10;;s23;s23;s24;s25;s26;d20;d22;s11s19;s26s27;s12;s13;s14;s15;s16;s17;s18;s23;s24;s21s27;s22s25;s1;s2;s3;s4;s5;s6;s7;s23;s24;s25;s26;s27;s28;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;3.1089,-5.4408,0;1.3739,-5.431,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;2.2442,-4.9384,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;3.1032,-6.446,0;1.3682,-6.4362,0;0,1.0057,0;.868,-.4978,0;2.2328,-6.9488,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.254,-3.1884,0;4.626,-3.9666,0;5.6125,-3.8024,0;3.9861,-3.1982,0;5.9625,-2.8601,0;4.3361,-2.2559,0;7.1015,-1.5314,0;2.5998,-1.5032,0;1.3909,-2.6835,0;2.6052,1.5109,0;5.3261,-2.0821,0;6.9528,2.9942,0;5.2216,4.011,0;3.9679,-6.9483,0;.4979,-6.9287,0;-.8675,1.5031,0;.8675,-1.4978,0;2.2272,-7.9487,0;3.7572,-4.4617,0;5.5975,-5.5523,0;4.3408,-.5059,0;3.1229,-2.6933,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;3.5429,-5.1926,0;.9427,-5.1779,0;.8678,2.0138,0;-.4327,-.2506,0;4.7935,-4.4378,0;6.1042,-3.8929,0;3.6629,-3.5797,0;6.3934,-3.1138,0;3.8441,-2.1668,0;6.7219,-1.206,0;7.4269,-1.1518,0;7.4811,-1.8568,0;7.3841,2.7412,0;5.6556,4.2593,0;4.4015,-6.6995,0;.4936,-7.4287,0;-1.2998,1.2518,0;.4343,-1.7476,0;2.6588,-8.2012,0;3.7544,-4.9617,0;6.0284,-5.806,0;
Duplicates	ChEBI190096_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190096_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190096_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190096_s0.sdf