CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181150_s0 (96819)

Formula C₃₃H₃₆O₁₇

MW 704.64

InChIKey UPTPSJJNEWBOBD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 17

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP -0.28

logP 0.2193

PSA 247.18

MR 166.442

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -638.31442

PM7_Total_Energy_ev -9558.43037

PM7_Electronic_Energy_ev -97422.49172

PM7_Dipole_Debye 7.63847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 631.88

PM7_COSMO_Volue_cubic_ang 783.97

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -5.0365

PM7_Electronigativity_ev 5.0365

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 2.9734301078419882

OPENEYE_Name [(3~{R},4~{R},5~{R},6~{R})-4,5-diacetoxy-6-[7-hydroxy-5-methoxy-4-oxo-2-[4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-6-yl]tetrahydropyran-3-yl] acetate

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3OC)C4C(C(C(CO4)OC(=O)C)OC(=O)C)OC(=O)C)O)OC5C(C(C(C(O5)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(c(c3OC)[C@H]2OC[C@H]([C@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C33H36O17/c1-13(35)45-23-12-44-31(32(47-15(3)37)29(23)46-14(2)36)25-19(39)10-21-24(30(25)43-4)18(38)9-20(49-21)16-5-7-17(8-6-16)48-33-28(42)27(41)26(40)22(11-34)50-33/h5-10,22-23,26-29,31-34,39-42H,11-12H2,1-4H3

InChI_3D 1S/C33H36O17/c1-13(35)45-23-12-44-31(32(47-15(3)37)29(23)46-14(2)36)25-19(39)10-21-24(30(25)43-4)18(38)9-20(49-21)16-5-7-17(8-6-16)48-33-28(42)27(41)26(40)22(11-34)50-33/h5-10,22-23,26-29,31-34,39-42H,11-12H2,1-4H3/t22-,23+,26-,27-,28-,29+,31+,32-,33-/m0/s1

AuxInfo 1/0/N:29,31,30,32,1,2,3,4,13,5,33,19,16,18,17,6,10,15,11,14,9,27,21,7,8,25,23,26,24,12,20,22,28,45,35,37,36,34,41,43,42,44,47,39,48,50,49,46,38,40/E:(5,6)(7,8)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;;s6d13;s7s13;;;;;s8;s19;s20;;s21s22;s23;s23;s25;s26;s16;s17;s18;;s27;d15;d16;d17;d18;s9s14;s19s20;s27s28;s11;s23;s25;s26;s33;s10s28;s12s32;s16s21;s17s22;s18s24;s1;s2;s3;s4;s5;s13;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s41;s42;s43;s44;s45;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.4313,-3.8789,0;-2.7194,.828,0;-4.5783,-1.2346,0;-.5683,-2.2106,0;-.8653,-.5013,0;-1.5586,-2.3827,0;-1.8557,-.6733,0;7.256,5.7097,0;-2.1973,-1.6132,0;8.2416,5.5405,0;6.6122,4.9445,0;8.5869,4.5965,0;6.9575,4.0005,0;-1.5675,-4.3827,0;-2.7179,1.828,0;-5.4436,-.7333,0;1.7329,-2.7483,0;9.7192,3.2622,0;2.5998,-1.5032,0;-3.2995,-4.375,0;-3.5862,.3293,0;-4.5798,-2.2346,0;2.6052,1.5109,0;-.2166,-1.269,0;7.9466,3.8217,0;-.8675,1.5031,0;5.7399,6.5838,0;8.2354,7.2905,0;5.7465,4.444,0;10.3662,2.4997,0;6.9552,3.0005,0;.8671,-2.2478,0;-2.4269,-2.8789,0;-1.8541,.3267,0;-3.7115,-.7359,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;-.5705,-2.7106,0;-.0764,-2.3006,0;-1.0361,-.0313,0;-1.3893,-2.8532,0;-2.348,-.5862,0;7.4258,6.18,0;-2.52,-1.9951,0;8.7338,5.6286,0;6.2909,5.3276,0;9.019,4.848,0;6.4651,3.9138,0;-1.3156,-3.9508,0;-1.1356,-4.6346,0;-1.8194,-4.8146,0;-3.2179,1.8287,0;-2.2179,1.8272,0;-2.7171,2.328,0;-5.6942,-1.1659,0;-5.1929,-.3006,0;-5.8762,-.4826,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;10.1004,3.5857,0;9.338,2.9387,0;-1.2998,1.2518,0;5.7396,7.0838,0;8.6676,7.542,0;5.3133,4.6937,0;10.8581,2.5892,0;

Duplicates ChEBI181150_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181150_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181150_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181150_s0.sdf

Formula	C₃₃H₃₆O₁₇
MW	704.64
InChIKey	UPTPSJJNEWBOBD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	17
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	-0.28
logP	0.2193
PSA	247.18
MR	166.442
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-638.31442
PM7_Total_Energy_ev	-9558.43037
PM7_Electronic_Energy_ev	-97422.49172
PM7_Dipole_Debye	7.63847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	631.88
PM7_COSMO_Volue_cubic_ang	783.97
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-5.0365
PM7_Electronigativity_ev	5.0365
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	2.9734301078419882
OPENEYE_Name	[(3~{R},4~{R},5~{R},6~{R})-4,5-diacetoxy-6-[7-hydroxy-5-methoxy-4-oxo-2-[4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-6-yl]tetrahydropyran-3-yl] acetate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3OC)C4C(C(C(CO4)OC(=O)C)OC(=O)C)OC(=O)C)O)OC5C(C(C(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(c(c3OC)[C@H]2OC[C@H]([C@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C33H36O17/c1-13(35)45-23-12-44-31(32(47-15(3)37)29(23)46-14(2)36)25-19(39)10-21-24(30(25)43-4)18(38)9-20(49-21)16-5-7-17(8-6-16)48-33-28(42)27(41)26(40)22(11-34)50-33/h5-10,22-23,26-29,31-34,39-42H,11-12H2,1-4H3
InChI_3D	1S/C33H36O17/c1-13(35)45-23-12-44-31(32(47-15(3)37)29(23)46-14(2)36)25-19(39)10-21-24(30(25)43-4)18(38)9-20(49-21)16-5-7-17(8-6-16)48-33-28(42)27(41)26(40)22(11-34)50-33/h5-10,22-23,26-29,31-34,39-42H,11-12H2,1-4H3/t22-,23+,26-,27-,28-,29+,31+,32-,33-/m0/s1
AuxInfo	1/0/N:29,31,30,32,1,2,3,4,13,5,33,19,16,18,17,6,10,15,11,14,9,27,21,7,8,25,23,26,24,12,20,22,28,45,35,37,36,34,41,43,42,44,47,39,48,50,49,46,38,40/E:(5,6)(7,8)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;;s6d13;s7s13;;;;;s8;s19;s20;;s21s22;s23;s23;s25;s26;s16;s17;s18;;s27;d15;d16;d17;d18;s9s14;s19s20;s27s28;s11;s23;s25;s26;s33;s10s28;s12s32;s16s21;s17s22;s18s24;s1;s2;s3;s4;s5;s13;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s41;s42;s43;s44;s45;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.4313,-3.8789,0;-2.7194,.828,0;-4.5783,-1.2346,0;-.5683,-2.2106,0;-.8653,-.5013,0;-1.5586,-2.3827,0;-1.8557,-.6733,0;7.256,5.7097,0;-2.1973,-1.6132,0;8.2416,5.5405,0;6.6122,4.9445,0;8.5869,4.5965,0;6.9575,4.0005,0;-1.5675,-4.3827,0;-2.7179,1.828,0;-5.4436,-.7333,0;1.7329,-2.7483,0;9.7192,3.2622,0;2.5998,-1.5032,0;-3.2995,-4.375,0;-3.5862,.3293,0;-4.5798,-2.2346,0;2.6052,1.5109,0;-.2166,-1.269,0;7.9466,3.8217,0;-.8675,1.5031,0;5.7399,6.5838,0;8.2354,7.2905,0;5.7465,4.444,0;10.3662,2.4997,0;6.9552,3.0005,0;.8671,-2.2478,0;-2.4269,-2.8789,0;-1.8541,.3267,0;-3.7115,-.7359,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;-.5705,-2.7106,0;-.0764,-2.3006,0;-1.0361,-.0313,0;-1.3893,-2.8532,0;-2.348,-.5862,0;7.4258,6.18,0;-2.52,-1.9951,0;8.7338,5.6286,0;6.2909,5.3276,0;9.019,4.848,0;6.4651,3.9138,0;-1.3156,-3.9508,0;-1.1356,-4.6346,0;-1.8194,-4.8146,0;-3.2179,1.8287,0;-2.2179,1.8272,0;-2.7171,2.328,0;-5.6942,-1.1659,0;-5.1929,-.3006,0;-5.8762,-.4826,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;10.1004,3.5857,0;9.338,2.9387,0;-1.2998,1.2518,0;5.7396,7.0838,0;8.6676,7.542,0;5.3133,4.6937,0;10.8581,2.5892,0;
Duplicates	ChEBI181150_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181150_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181150_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181150_s0.sdf