CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186286_s0 (100831)

Formula C₃₇H₃₀O₁₅

MW 714.64

InChIKey VJZCKTQRIDJDHL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.21

logP 4.0289

PSA 242.88

MR 182.029

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -488.43457

PM7_Total_Energy_ev -9376.86233

PM7_Electronic_Energy_ev -103479.97889

PM7_Dipole_Debye 1.34804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -1.078

PM7_COSMO_Area_square_ang 582.44

PM7_COSMO_Volue_cubic_ang 791.7

PM7_Electron_Affinity_ev 1.078

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -5.0405

PM7_Electronigativity_ev 5.0405

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 3.2058852050473186

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-hydroxy-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyl-tetrahydropyran-3-yl] 4-hydroxybenzoate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)OC(=O)C=Cc5ccc(cc5)O)O)OC(=O)c6ccc(cc6)O)O)O

Canonical_SMILES O=C(O[C@H]1[C@@H](C)O[C@H]([C@H]([C@H]1O)OC(=O)c1ccc(cc1)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O

InChI 1/C37H30O15/c1-17-32(50-28(44)13-4-18-2-8-21(38)9-3-18)31(46)35(51-36(47)19-5-10-22(39)11-6-19)37(48-17)52-34-30(45)29-26(43)15-23(40)16-27(29)49-33(34)20-7-12-24(41)25(42)14-20/h2-17,31-32,35,37-43,46H,1H3

InChI_3D 1S/C37H30O15/c1-17-32(50-28(44)13-4-18-2-8-21(38)9-3-18)31(46)35(51-36(47)19-5-10-22(39)11-6-19)37(48-17)52-34-30(45)29-26(43)15-23(40)16-27(29)49-33(34)20-7-12-24(41)25(42)14-20/h2-17,31-32,35,37-43,46H,1H3/b13-4+/t17-,31+,32+,35+,37+/m1/s1

AuxInfo 1/0/N:37,2,3,28,4,5,1,7,8,9,10,6,29,11,13,12,35,16,17,14,19,20,23,21,22,24,18,31,15,26,32,33,25,27,34,30,36,43,44,47,45,46,48,40,38,49,39,42,41,52,51,50/E:(2,3)(5,6)(8,9)(10,11)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;;;s1d11;;s2d3;s4d5;d12s15;s7d8;s9d10;s6;s11d21;s12d13;s13d15;s14;s15;d25s26;s16;w28;s17;s29;;s32;s32;s33;s34;s35;d26;d30;d31;s18s25;s35s36;s19;s20;s21;s22;s23;s24;s32;s27s36;s30s34;s31s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s29;s32;s33;s34;s35;s36;s37;s37;s37;s43;s44;s45;s46;s47;s48;s49;/rC:5.2102,1.0006,0;8.1735,-8.3219,0;6.4386,-8.3071,0;3.1089,-5.4408,0;1.3739,-5.431,0;6.0796,1.4948,0;8.1649,-9.3271,0;6.43,-9.3122,0;3.1032,-6.446,0;1.3682,-6.4362,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;7.3103,-7.817,0;2.2442,-4.9384,0;1.7374,1.0057,0;7.2931,-9.8273,0;2.2328,-6.9488,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.3188,-6.8171,0;6.4571,-6.3097,0;2.254,-3.1884,0;6.4657,-5.3097,0;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;7.3359,-4.8171,0;2.6052,1.5109,0;5.3261,-2.0821,0;7.2846,-10.8273,0;2.2272,-7.9487,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2121,-5.6156,0;4.3408,-.5059,0;3.1229,-2.6933,0;5.6039,-4.8023,0;5.2083,.5006,0;8.6083,-8.075,0;6.0081,-8.0528,0;3.5429,-5.1926,0;.9427,-5.1779,0;6.5113,1.2425,0;8.5965,-9.5795,0;5.9941,-9.5573,0;3.5355,-6.6971,0;.9331,-6.6824,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;7.754,-6.5708,0;6.022,-6.556,0;4.1916,-4.2142,0;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;7.7154,-11.081,0;2.6588,-8.2012,0;7.3841,2.7412,0;5.6556,4.2593,0;-1.2998,1.2518,0;.4343,-1.7476,0;4.8878,-5.9962,0;

Duplicates ChEBI186286_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186286_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186286_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186286_s0.sdf

Formula	C₃₇H₃₀O₁₅
MW	714.64
InChIKey	VJZCKTQRIDJDHL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.21
logP	4.0289
PSA	242.88
MR	182.029
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-488.43457
PM7_Total_Energy_ev	-9376.86233
PM7_Electronic_Energy_ev	-103479.97889
PM7_Dipole_Debye	1.34804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-1.078
PM7_COSMO_Area_square_ang	582.44
PM7_COSMO_Volue_cubic_ang	791.7
PM7_Electron_Affinity_ev	1.078
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-5.0405
PM7_Electronigativity_ev	5.0405
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	3.2058852050473186
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-hydroxy-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyl-tetrahydropyran-3-yl] 4-hydroxybenzoate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)OC(=O)C=Cc5ccc(cc5)O)O)OC(=O)c6ccc(cc6)O)O)O
Canonical_SMILES	O=C(O[C@H]1[C@@H](C)O[C@H]([C@H]([C@H]1O)OC(=O)c1ccc(cc1)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O
InChI	1/C37H30O15/c1-17-32(50-28(44)13-4-18-2-8-21(38)9-3-18)31(46)35(51-36(47)19-5-10-22(39)11-6-19)37(48-17)52-34-30(45)29-26(43)15-23(40)16-27(29)49-33(34)20-7-12-24(41)25(42)14-20/h2-17,31-32,35,37-43,46H,1H3
InChI_3D	1S/C37H30O15/c1-17-32(50-28(44)13-4-18-2-8-21(38)9-3-18)31(46)35(51-36(47)19-5-10-22(39)11-6-19)37(48-17)52-34-30(45)29-26(43)15-23(40)16-27(29)49-33(34)20-7-12-24(41)25(42)14-20/h2-17,31-32,35,37-43,46H,1H3/b13-4+/t17-,31+,32+,35+,37+/m1/s1
AuxInfo	1/0/N:37,2,3,28,4,5,1,7,8,9,10,6,29,11,13,12,35,16,17,14,19,20,23,21,22,24,18,31,15,26,32,33,25,27,34,30,36,43,44,47,45,46,48,40,38,49,39,42,41,52,51,50/E:(2,3)(5,6)(8,9)(10,11)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;;;s1d11;;s2d3;s4d5;d12s15;s7d8;s9d10;s6;s11d21;s12d13;s13d15;s14;s15;d25s26;s16;w28;s17;s29;;s32;s32;s33;s34;s35;d26;d30;d31;s18s25;s35s36;s19;s20;s21;s22;s23;s24;s32;s27s36;s30s34;s31s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s29;s32;s33;s34;s35;s36;s37;s37;s37;s43;s44;s45;s46;s47;s48;s49;/rC:5.2102,1.0006,0;8.1735,-8.3219,0;6.4386,-8.3071,0;3.1089,-5.4408,0;1.3739,-5.431,0;6.0796,1.4948,0;8.1649,-9.3271,0;6.43,-9.3122,0;3.1032,-6.446,0;1.3682,-6.4362,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;7.3103,-7.817,0;2.2442,-4.9384,0;1.7374,1.0057,0;7.2931,-9.8273,0;2.2328,-6.9488,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.3188,-6.8171,0;6.4571,-6.3097,0;2.254,-3.1884,0;6.4657,-5.3097,0;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;7.3359,-4.8171,0;2.6052,1.5109,0;5.3261,-2.0821,0;7.2846,-10.8273,0;2.2272,-7.9487,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2121,-5.6156,0;4.3408,-.5059,0;3.1229,-2.6933,0;5.6039,-4.8023,0;5.2083,.5006,0;8.6083,-8.075,0;6.0081,-8.0528,0;3.5429,-5.1926,0;.9427,-5.1779,0;6.5113,1.2425,0;8.5965,-9.5795,0;5.9941,-9.5573,0;3.5355,-6.6971,0;.9331,-6.6824,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;7.754,-6.5708,0;6.022,-6.556,0;4.1916,-4.2142,0;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;7.7154,-11.081,0;2.6588,-8.2012,0;7.3841,2.7412,0;5.6556,4.2593,0;-1.2998,1.2518,0;.4343,-1.7476,0;4.8878,-5.9962,0;
Duplicates	ChEBI186286_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186286_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186286_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186286_s0.sdf