CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186485_s0 (101012)

Formula C₂₇H₃₂O₁₄

MW 580.54

InChIKey JELPWVHINQKKQW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 14

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.99

logP -2.3543

PSA 236.06

MR 136.562

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -516.184

PM7_Total_Energy_ev -7880.92919

PM7_Electronic_Energy_ev -69462.2465

PM7_Dipole_Debye 8.66944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 551.9

PM7_COSMO_Volue_cubic_ang 641.92

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -4.964

PM7_Electronigativity_ev 4.964

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 2.9588491834774255

OPENEYE_Name (~{E})-1-[2-hydroxy-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-[4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2ccc(cc2O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O[C@@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C27H32O14/c28-10-18-20(32)22(34)24(36)26(40-18)38-13-4-1-12(2-5-13)3-8-16(30)15-7-6-14(9-17(15)31)39-27-25(37)23(35)21(33)19(11-29)41-27/h1-9,18-29,31-37H,10-11H2

InChI_3D 1S/C27H32O14/c28-10-18-20(32)22(34)24(36)26(40-18)38-13-4-1-12(2-5-13)3-8-16(30)15-7-6-14(9-17(15)31)39-27-25(37)23(35)21(33)19(11-29)41-27/h1-9,18-29,31-37H,10-11H2/b8-3+/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1

AuxInfo 1/0/N:1,2,13,4,5,6,3,14,7,26,27,8,10,11,9,15,12,22,23,18,19,16,17,20,21,24,25,38,39,28,31,34,35,32,33,36,37,40,41,29,30/E:(1,2)(4,5)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;w13;s9s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d15;s22s24;s23s25;s12;s16;s17;s18;s19;s20;s21;s26;s27;s10s24;s11s25;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s31;s32;s33;s34;s35;s36;s37;s38;s39;/rC:3.8369,2.0128,0;3.5424,3.7226,0;6.1969,5.939,0;2.8463,1.8421,0;2.5517,3.5519,0;6.5426,6.8774,0;8.1725,6.2823,0;4.1799,2.9521,0;6.8423,5.1684,0;2.1987,2.6108,0;7.5271,7.0529,0;7.8334,5.3361,0;5.1654,3.1219,0;5.5111,4.0602,0;6.4966,4.23,0;;10.486,8.7546,0;-.8675,.4975,0;10.1499,9.6965,0;.8675,.4975,0;9.8427,7.9889,0;-.8675,1.5027,0;9.1606,9.8745,0;.8675,1.5027,0;8.8534,8.1669,0;-1.4725,3.1448,0;7.6516,10.7607,0;7.1364,3.4614,0;0,2.0104,0;8.5073,9.1106,0;8.4754,4.5694,0;1.1236,-1.3417,0;11.6075,7.4112,0;-1.4629,-1.1481,0;11.875,9.9911,0;1.8525,.6702,0;9.4984,7.0501,0;-1.8182,4.0831,0;6.7893,11.2671,0;1.2132,2.441,0;7.8687,7.9928,0;4.1574,1.6289,0;3.7159,4.1915,0;5.7043,5.8534,0;2.6748,1.3724,0;2.233,3.9371,0;6.2216,7.2607,0;8.6647,6.3701,0;5.4853,2.7376,0;5.1912,4.4445,0;-.321,-.3833,0;10.9201,9.0027,0;-1.36,.5838,0;10.1522,10.1965,0;1.0376,.0273,0;10.2754,7.7383,0;-1.3597,1.4149,0;9.3342,10.3434,0;1.3597,1.4149,0;8.8527,7.6669,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.9048,11.1918,0;7.3984,10.3295,0;8.3039,4.0997,0;.9521,-1.8113,0;12.1001,7.4968,0;-1.9551,-1.2359,0;12.0485,10.46,0;2.1735,.2869,0;9.8188,6.6663,0;-2.311,4.168,0;6.793,11.7671,0;

Duplicates ChEBI186485_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186485_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186485_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186485_s0.sdf

Formula	C₂₇H₃₂O₁₄
MW	580.54
InChIKey	JELPWVHINQKKQW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	14
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.99
logP	-2.3543
PSA	236.06
MR	136.562
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-516.184
PM7_Total_Energy_ev	-7880.92919
PM7_Electronic_Energy_ev	-69462.2465
PM7_Dipole_Debye	8.66944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	551.9
PM7_COSMO_Volue_cubic_ang	641.92
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-4.964
PM7_Electronigativity_ev	4.964
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	2.9588491834774255
OPENEYE_Name	(~{E})-1-[2-hydroxy-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-[4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2ccc(cc2O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O[C@@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C27H32O14/c28-10-18-20(32)22(34)24(36)26(40-18)38-13-4-1-12(2-5-13)3-8-16(30)15-7-6-14(9-17(15)31)39-27-25(37)23(35)21(33)19(11-29)41-27/h1-9,18-29,31-37H,10-11H2
InChI_3D	1S/C27H32O14/c28-10-18-20(32)22(34)24(36)26(40-18)38-13-4-1-12(2-5-13)3-8-16(30)15-7-6-14(9-17(15)31)39-27-25(37)23(35)21(33)19(11-29)41-27/h1-9,18-29,31-37H,10-11H2/b8-3+/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1
AuxInfo	1/0/N:1,2,13,4,5,6,3,14,7,26,27,8,10,11,9,15,12,22,23,18,19,16,17,20,21,24,25,38,39,28,31,34,35,32,33,36,37,40,41,29,30/E:(1,2)(4,5)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;w13;s9s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d15;s22s24;s23s25;s12;s16;s17;s18;s19;s20;s21;s26;s27;s10s24;s11s25;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s31;s32;s33;s34;s35;s36;s37;s38;s39;/rC:3.8369,2.0128,0;3.5424,3.7226,0;6.1969,5.939,0;2.8463,1.8421,0;2.5517,3.5519,0;6.5426,6.8774,0;8.1725,6.2823,0;4.1799,2.9521,0;6.8423,5.1684,0;2.1987,2.6108,0;7.5271,7.0529,0;7.8334,5.3361,0;5.1654,3.1219,0;5.5111,4.0602,0;6.4966,4.23,0;;10.486,8.7546,0;-.8675,.4975,0;10.1499,9.6965,0;.8675,.4975,0;9.8427,7.9889,0;-.8675,1.5027,0;9.1606,9.8745,0;.8675,1.5027,0;8.8534,8.1669,0;-1.4725,3.1448,0;7.6516,10.7607,0;7.1364,3.4614,0;0,2.0104,0;8.5073,9.1106,0;8.4754,4.5694,0;1.1236,-1.3417,0;11.6075,7.4112,0;-1.4629,-1.1481,0;11.875,9.9911,0;1.8525,.6702,0;9.4984,7.0501,0;-1.8182,4.0831,0;6.7893,11.2671,0;1.2132,2.441,0;7.8687,7.9928,0;4.1574,1.6289,0;3.7159,4.1915,0;5.7043,5.8534,0;2.6748,1.3724,0;2.233,3.9371,0;6.2216,7.2607,0;8.6647,6.3701,0;5.4853,2.7376,0;5.1912,4.4445,0;-.321,-.3833,0;10.9201,9.0027,0;-1.36,.5838,0;10.1522,10.1965,0;1.0376,.0273,0;10.2754,7.7383,0;-1.3597,1.4149,0;9.3342,10.3434,0;1.3597,1.4149,0;8.8527,7.6669,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.9048,11.1918,0;7.3984,10.3295,0;8.3039,4.0997,0;.9521,-1.8113,0;12.1001,7.4968,0;-1.9551,-1.2359,0;12.0485,10.46,0;2.1735,.2869,0;9.8188,6.6663,0;-2.311,4.168,0;6.793,11.7671,0;
Duplicates	ChEBI186485_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186485_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186485_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186485_s0.sdf