CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186613_s0 (101125)

Formula C₃₆H₃₆O₁₁

MW 644.67

InChIKey ZJTGUFCATXASHE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.08

logP 4.1259

PSA 165.12

MR 173.649

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.62261

PM7_Total_Energy_ev -8154.06681

PM7_Electronic_Energy_ev -80304.17314

PM7_Dipole_Debye 2.68183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 639.33

PM7_COSMO_Volue_cubic_ang 753.57

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 2.9716533904961384

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]-4-oxo-chromen-7-yl]oxy-tetrahydropyran-3-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1c2coc3cc(ccc3c2=O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C=Cc5ccc(cc5)O)CC=C(C)C)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(c(c2)CC=C(C)C)OC)[C@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O

InChI 1/C36H36O11/c1-20(2)4-8-23-16-22(9-14-28(23)43-3)27-19-44-29-17-25(12-13-26(29)32(27)40)45-36-35(34(42)33(41)30(18-37)46-36)47-31(39)15-7-21-5-10-24(38)11-6-21/h4-7,9-17,19,30,33-38,41-42H,8,18H2,1-3H3

InChI_3D 1S/C36H36O11/c1-20(2)4-8-23-16-22(9-14-28(23)43-3)27-19-44-29-17-25(12-13-26(29)32(27)40)45-36-35(34(42)33(41)30(18-37)46-36)47-31(39)15-7-21-5-10-24(38)11-6-21/h4-7,9-17,19,30,33-38,41-42H,8,18H2,1-3H3/b15-7+/t30-,33-,34+,35+,36-/m1/s1

AuxInfo 1/0/N:32,33,34,24,3,4,22,35,1,7,8,6,2,5,23,9,10,36,19,25,13,11,14,16,17,12,20,18,15,30,26,21,28,27,29,31,44,41,38,37,43,42,46,39,45,40,47/E:(1,2)(5,6)(10,11)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;s1d9;s2;s3d4;s9;s10d12;s7d8;s6d10;s5d14;;s11d19;s12s20;s13;w22;;d24;s23;;s27;s27;s28;s29;s25;s25;;s14s24;s30;d21;d26;s15s19;s30s31;s16;s27;s28;s36;s17s31;s18s34;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s23;s24;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s41;s42;s43;s44;/rC:5.2067,-.0057,0;.868,-.4978,0;-6.8385,1.9162,0;-5.962,.4188,0;6.0759,-.5106,0;;-7.706,1.4084,0;-6.8295,-.0889,0;4.3352,-1.5059,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;-5.9709,1.4188,0;5.2044,-2.0109,0;1.7374,1.0057,0;-7.7059,.4033,0;0,1.0057,0;6.0791,-1.5158,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-5.1079,1.924,0;-5.1138,2.924,0;5.1931,-4.0108,0;6.0563,-4.5157,0;-4.2508,3.4291,0;-1.2318,4.587,0;-.2453,4.423,0;-1.8715,3.8183,0;.1051,3.4808,0;-1.5212,2.8761,0;6.9252,-4.0206,0;6.0507,-5.5157,0;7.8112,-1.5204,0;5.1988,-3.0108,0;1.6128,4.3693,0;2.5999,-1.5032,0;-4.2567,4.4291,0;2.6052,1.5109,0;-.5311,2.7026,0;-8.5689,-.1019,0;-2.7525,5.4529,0;-.2608,6.1729,0;2.4743,4.877,0;-1.5182,1.8762,0;6.9438,-2.0181,0;-3.3818,2.9343,0;5.2073,.4943,0;.8677,-.9978,0;-6.8407,2.4162,0;-5.5272,.1721,0;6.5088,-.2605,0;-.4327,-.2506,0;-8.1397,1.6571,0;-6.8251,-.5889,0;3.9012,-1.7541,0;.8678,2.0138,0;3.911,1.2524,0;-4.6734,1.6766,0;-5.5483,3.1714,0;4.7587,-4.2584,0;-1.0645,5.0582,0;.2464,4.5137,0;-2.1948,4.1997,0;.4306,3.1013,0;-2.0131,2.7869,0;6.6776,-3.5862,0;7.1727,-4.455,0;7.3596,-3.773,0;6.5507,-5.5185,0;5.5507,-5.5129,0;6.0479,-6.0157,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;4.6988,-3.008,0;5.6988,-3.0137,0;1.3589,4.8001,0;1.8666,3.9385,0;-9.0034,.1455,0;-2.7555,5.9529,0;.17,6.4268,0;2.4699,5.377,0;

Duplicates ChEBI186613_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186613_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186613_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186613_s0.sdf

Formula	C₃₆H₃₆O₁₁
MW	644.67
InChIKey	ZJTGUFCATXASHE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.08
logP	4.1259
PSA	165.12
MR	173.649
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.62261
PM7_Total_Energy_ev	-8154.06681
PM7_Electronic_Energy_ev	-80304.17314
PM7_Dipole_Debye	2.68183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	639.33
PM7_COSMO_Volue_cubic_ang	753.57
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	2.9716533904961384
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]-4-oxo-chromen-7-yl]oxy-tetrahydropyran-3-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1c2coc3cc(ccc3c2=O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C=Cc5ccc(cc5)O)CC=C(C)C)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(c(c2)CC=C(C)C)OC)[C@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O
InChI	1/C36H36O11/c1-20(2)4-8-23-16-22(9-14-28(23)43-3)27-19-44-29-17-25(12-13-26(29)32(27)40)45-36-35(34(42)33(41)30(18-37)46-36)47-31(39)15-7-21-5-10-24(38)11-6-21/h4-7,9-17,19,30,33-38,41-42H,8,18H2,1-3H3
InChI_3D	1S/C36H36O11/c1-20(2)4-8-23-16-22(9-14-28(23)43-3)27-19-44-29-17-25(12-13-26(29)32(27)40)45-36-35(34(42)33(41)30(18-37)46-36)47-31(39)15-7-21-5-10-24(38)11-6-21/h4-7,9-17,19,30,33-38,41-42H,8,18H2,1-3H3/b15-7+/t30-,33-,34+,35+,36-/m1/s1
AuxInfo	1/0/N:32,33,34,24,3,4,22,35,1,7,8,6,2,5,23,9,10,36,19,25,13,11,14,16,17,12,20,18,15,30,26,21,28,27,29,31,44,41,38,37,43,42,46,39,45,40,47/E:(1,2)(5,6)(10,11)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;s1d9;s2;s3d4;s9;s10d12;s7d8;s6d10;s5d14;;s11d19;s12s20;s13;w22;;d24;s23;;s27;s27;s28;s29;s25;s25;;s14s24;s30;d21;d26;s15s19;s30s31;s16;s27;s28;s36;s17s31;s18s34;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s23;s24;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s41;s42;s43;s44;/rC:5.2067,-.0057,0;.868,-.4978,0;-6.8385,1.9162,0;-5.962,.4188,0;6.0759,-.5106,0;;-7.706,1.4084,0;-6.8295,-.0889,0;4.3352,-1.5059,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;-5.9709,1.4188,0;5.2044,-2.0109,0;1.7374,1.0057,0;-7.7059,.4033,0;0,1.0057,0;6.0791,-1.5158,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-5.1079,1.924,0;-5.1138,2.924,0;5.1931,-4.0108,0;6.0563,-4.5157,0;-4.2508,3.4291,0;-1.2318,4.587,0;-.2453,4.423,0;-1.8715,3.8183,0;.1051,3.4808,0;-1.5212,2.8761,0;6.9252,-4.0206,0;6.0507,-5.5157,0;7.8112,-1.5204,0;5.1988,-3.0108,0;1.6128,4.3693,0;2.5999,-1.5032,0;-4.2567,4.4291,0;2.6052,1.5109,0;-.5311,2.7026,0;-8.5689,-.1019,0;-2.7525,5.4529,0;-.2608,6.1729,0;2.4743,4.877,0;-1.5182,1.8762,0;6.9438,-2.0181,0;-3.3818,2.9343,0;5.2073,.4943,0;.8677,-.9978,0;-6.8407,2.4162,0;-5.5272,.1721,0;6.5088,-.2605,0;-.4327,-.2506,0;-8.1397,1.6571,0;-6.8251,-.5889,0;3.9012,-1.7541,0;.8678,2.0138,0;3.911,1.2524,0;-4.6734,1.6766,0;-5.5483,3.1714,0;4.7587,-4.2584,0;-1.0645,5.0582,0;.2464,4.5137,0;-2.1948,4.1997,0;.4306,3.1013,0;-2.0131,2.7869,0;6.6776,-3.5862,0;7.1727,-4.455,0;7.3596,-3.773,0;6.5507,-5.5185,0;5.5507,-5.5129,0;6.0479,-6.0157,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;4.6988,-3.008,0;5.6988,-3.0137,0;1.3589,4.8001,0;1.8666,3.9385,0;-9.0034,.1455,0;-2.7555,5.9529,0;.17,6.4268,0;2.4699,5.377,0;
Duplicates	ChEBI186613_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186613_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186613_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186613_s0.sdf