CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190079_s0 (104179)

Formula C₃₂H₃₂O₁₃

MW 624.6

InChIKey QIEOAEKNEKYVTH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.54

logP 2.3383

PSA 209.51

MR 157.254

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -460.96365

PM7_Total_Energy_ev -8200.18764

PM7_Electronic_Energy_ev -84501.74918

PM7_Dipole_Debye 4.92031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 539.54

PM7_COSMO_Volue_cubic_ang 728.84

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -5.1185

PM7_Electronigativity_ev 5.1185

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 3.16222598068799

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2-[4-(3-oxobutyl)phenoxy]tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate

SMILES c1cc(ccc1C=CC(=O)OCC2C(C(C(C(O2)Oc3ccc(cc3)CCC(=O)C)OC(=O)c4cc(c(c(c4)O)O)O)O)O)O

Canonical_SMILES O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2ccc(cc2)CCC(=O)C)[C@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C32H32O13/c1-17(33)2-3-18-6-11-22(12-7-18)43-32-30(45-31(41)20-14-23(35)27(38)24(36)15-20)29(40)28(39)25(44-32)16-42-26(37)13-8-19-4-9-21(34)10-5-19/h4-15,25,28-30,32,34-36,38-40H,2-3,16H2,1H3

InChI_3D 1S/C32H32O13/c1-17(33)2-3-18-6-11-22(12-7-18)43-32-30(45-31(41)20-14-23(35)27(38)24(36)15-20)29(40)28(39)25(44-32)16-42-26(37)13-8-19-4-9-21(34)10-5-19/h4-15,25,28-30,32,34-36,38-40H,2-3,16H2,1H3/b13-8+/t25-,28-,29+,30+,32-/m1/s1

AuxInfo 1/0/N:29,31,30,1,2,3,4,19,5,6,7,8,20,9,10,32,23,13,11,12,14,15,16,17,27,22,18,25,24,26,21,28,35,37,38,39,34,40,42,41,33,45,43,36,44/E:(4,5)(6,7)(9,10)(11,12)(14,15)(23,24)(35,36)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;d9s10;s3d4;s5d6;s7d8;s9;d10;d16s17;s11;w19;s12;s20;;;s24;s24;s25;s26;s23;s13;s23s30;s27;d21;d22;d23;s27s28;s14;s16;s17;s18;s24;s25;s15s28;s21s26;s22s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s39;s40;s41;s42;/rC:-6.5615,-2.1534,0;-6.8661,-.4454,0;-1.541,4.3938,0;-.2076,5.5038,0;-7.5511,-2.3299,0;-7.8557,-.6219,0;-.8979,3.6212,0;.4355,4.7312,0;4.5584,1.1461,0;4.8581,-.5628,0;-6.224,-1.2121,0;4.2182,.2057,0;-1.1926,5.3312,0;-8.2032,-1.5651,0;.0936,3.786,0;5.5485,1.3197,0;5.8482,-.3892,0;6.1984,.5529,0;-5.2396,-1.0365,0;-4.8994,-.0961,0;3.2333,.0331,0;-3.9149,.0795,0;-3.3695,4.8202,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3078,5.1659,0;-1.8323,6.0997,0;-2.6009,5.46,0;-2.5903,1.1954,0;2.8903,-.9063,0;-3.2707,-.6853,0;-3.1997,3.8347,0;0,2.0104,0;-9.1877,-1.7406,0;5.8887,2.2601,0;6.4879,-1.1578,0;7.1834,.7256,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2132,2.441,0;2.5912,.7997,0;-3.5748,1.0198,0;-6.2388,-2.5354,0;-6.6954,.0245,0;-2.0339,4.3096,0;-.0354,5.9732,0;-7.7198,-2.8006,0;-8.1767,-.2385,0;-1.0722,3.1526,0;.928,4.8176,0;4.2369,1.529,0;4.6859,-1.0322,0;-4.9174,-1.4189,0;-5.2216,.2863,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.4807,4.6967,0;-4.135,5.6351,0;-4.777,5.3388,0;-1.4481,6.4196,0;-2.1522,6.484,0;-2.281,5.0757,0;-2.9208,5.8442,0;-2.5025,.7032,0;-2.6781,1.6877,0;-9.3578,-2.2108,0;5.5665,2.6425,0;6.3151,-1.6269,0;7.3549,1.1953,0;.9521,-1.8113,0;-1.1407,-1.5305,0;

Duplicates ChEBI190079_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190079_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190079_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190079_s0.sdf

Formula	C₃₂H₃₂O₁₃
MW	624.6
InChIKey	QIEOAEKNEKYVTH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.54
logP	2.3383
PSA	209.51
MR	157.254
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-460.96365
PM7_Total_Energy_ev	-8200.18764
PM7_Electronic_Energy_ev	-84501.74918
PM7_Dipole_Debye	4.92031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	539.54
PM7_COSMO_Volue_cubic_ang	728.84
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-5.1185
PM7_Electronigativity_ev	5.1185
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	3.16222598068799
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2-[4-(3-oxobutyl)phenoxy]tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate
SMILES	c1cc(ccc1C=CC(=O)OCC2C(C(C(C(O2)Oc3ccc(cc3)CCC(=O)C)OC(=O)c4cc(c(c(c4)O)O)O)O)O)O
Canonical_SMILES	O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2ccc(cc2)CCC(=O)C)[C@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C32H32O13/c1-17(33)2-3-18-6-11-22(12-7-18)43-32-30(45-31(41)20-14-23(35)27(38)24(36)15-20)29(40)28(39)25(44-32)16-42-26(37)13-8-19-4-9-21(34)10-5-19/h4-15,25,28-30,32,34-36,38-40H,2-3,16H2,1H3
InChI_3D	1S/C32H32O13/c1-17(33)2-3-18-6-11-22(12-7-18)43-32-30(45-31(41)20-14-23(35)27(38)24(36)15-20)29(40)28(39)25(44-32)16-42-26(37)13-8-19-4-9-21(34)10-5-19/h4-15,25,28-30,32,34-36,38-40H,2-3,16H2,1H3/b13-8+/t25-,28-,29+,30+,32-/m1/s1
AuxInfo	1/0/N:29,31,30,1,2,3,4,19,5,6,7,8,20,9,10,32,23,13,11,12,14,15,16,17,27,22,18,25,24,26,21,28,35,37,38,39,34,40,42,41,33,45,43,36,44/E:(4,5)(6,7)(9,10)(11,12)(14,15)(23,24)(35,36)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;d9s10;s3d4;s5d6;s7d8;s9;d10;d16s17;s11;w19;s12;s20;;;s24;s24;s25;s26;s23;s13;s23s30;s27;d21;d22;d23;s27s28;s14;s16;s17;s18;s24;s25;s15s28;s21s26;s22s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s39;s40;s41;s42;/rC:-6.5615,-2.1534,0;-6.8661,-.4454,0;-1.541,4.3938,0;-.2076,5.5038,0;-7.5511,-2.3299,0;-7.8557,-.6219,0;-.8979,3.6212,0;.4355,4.7312,0;4.5584,1.1461,0;4.8581,-.5628,0;-6.224,-1.2121,0;4.2182,.2057,0;-1.1926,5.3312,0;-8.2032,-1.5651,0;.0936,3.786,0;5.5485,1.3197,0;5.8482,-.3892,0;6.1984,.5529,0;-5.2396,-1.0365,0;-4.8994,-.0961,0;3.2333,.0331,0;-3.9149,.0795,0;-3.3695,4.8202,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3078,5.1659,0;-1.8323,6.0997,0;-2.6009,5.46,0;-2.5903,1.1954,0;2.8903,-.9063,0;-3.2707,-.6853,0;-3.1997,3.8347,0;0,2.0104,0;-9.1877,-1.7406,0;5.8887,2.2601,0;6.4879,-1.1578,0;7.1834,.7256,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2132,2.441,0;2.5912,.7997,0;-3.5748,1.0198,0;-6.2388,-2.5354,0;-6.6954,.0245,0;-2.0339,4.3096,0;-.0354,5.9732,0;-7.7198,-2.8006,0;-8.1767,-.2385,0;-1.0722,3.1526,0;.928,4.8176,0;4.2369,1.529,0;4.6859,-1.0322,0;-4.9174,-1.4189,0;-5.2216,.2863,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.4807,4.6967,0;-4.135,5.6351,0;-4.777,5.3388,0;-1.4481,6.4196,0;-2.1522,6.484,0;-2.281,5.0757,0;-2.9208,5.8442,0;-2.5025,.7032,0;-2.6781,1.6877,0;-9.3578,-2.2108,0;5.5665,2.6425,0;6.3151,-1.6269,0;7.3549,1.1953,0;.9521,-1.8113,0;-1.1407,-1.5305,0;
Duplicates	ChEBI190079_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190079_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190079_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190079_s0.sdf