CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189506 (103713)

Formula C₂₆H₃₂O₁₂

MW 536.53

InChIKey GQLQVPZSTWXDBQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.64

logP -0.2218

PSA 176.76

MR 128.224

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -417.9618

PM7_Total_Energy_ev -7166.65755

PM7_Electronic_Energy_ev -65373.46963

PM7_Dipole_Debye 5.75431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 499.11

PM7_COSMO_Volue_cubic_ang 609.38

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.3775

PM7_Electronigativity_ev 4.3775

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.3235729659270037

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-[(3~{R},3~{a}~{S},6~{S},6~{a}~{R})-3~{a}-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)-3,4,6,6~{a}-tetrahydro-1~{H}-furo[3,4-c]furan-6-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C2C3(COC(C3CO2)c4ccc(c(c4)OC)OC5C(C(C(C(O5)CO)O)O)O)O)OC)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@]3([C@@H]2CO[C@@H]3c2ccc(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H32O12/c1-33-17-8-13(3-5-15(17)28)24-26(32)11-36-23(14(26)10-35-24)12-4-6-16(18(7-12)34-2)37-25-22(31)21(30)20(29)19(9-27)38-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3

InChI_3D 1S/C26H32O12/c1-33-17-8-13(3-5-15(17)28)24-26(32)11-36-23(14(26)10-35-24)12-4-6-16(18(7-12)34-2)37-25-22(31)21(30)20(29)19(9-27)38-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3/t14-,19-,20-,21+,22-,23-,24-,25-,26-/m1/s1

AuxInfo 1/0/N:24,25,1,2,3,4,5,6,26,13,14,7,8,17,9,10,11,12,21,19,18,20,15,16,22,23,35,30,32,31,33,34,37,38,27,28,36,29/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2d5;s1d6;s3;s4;s6d9;s5d10;;;s7;s8;s13s15;;s18;s18;s19;s20;s14s16s17;;;s21;s13s16;s14s15;s21s22;s9;s18;s19;s20;s23;s26;s10s22;s11s24;s12s25;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;/rC:.935,2.6875,0;-4.237,-.7781,0;1.8002,3.1889,0;-5.1102,-1.2656,0;-3.3868,-2.2906,0;1.8007,1.1838,0;-3.3753,-1.2855,0;.9308,1.6875,0;2.6701,2.6852,0;-5.1217,-2.2707,0;2.6748,1.6801,0;-4.2601,-2.7883,0;-.5952,-.8105,0;-2.4879,.8237,0;-2.5043,-.7942,0;-.5871,.8166,0;-1.5501,-.4949,0;-8.4729,-1.6223,0;-8.8348,-2.5546,0;-7.4855,-1.4639,0;-8.2029,-3.3363,0;-6.8536,-2.2457,0;-1.54,.5051,0;3.5389,.179,0;-3.4114,-4.2982,0;-7.6412,-4.9937,0;;-3.084,.0206,0;-7.2091,-3.1859,0;3.5353,3.1867,0;-8.4424,.1274,0;-10.3323,-1.649,0;-6.6109,-.9791,0;-1.5327,2.2551,0;-7.3202,-5.9408,0;-5.9949,-2.7581,0;3.5402,1.179,0;-4.2716,-3.7883,0;.5023,2.938,0;-4.2313,-.2781,0;1.8002,3.6889,0;-5.5399,-1.01,0;-2.956,-2.5443,0;1.7986,.6838,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-2.3056,-1.253,0;-.7903,1.2735,0;-1.1434,-.2041,0;-8.9635,-1.526,0;-9.1636,-2.9313,0;-7.6487,-.9913,0;-8.6409,-3.5775,0;-6.526,-1.868,0;4.0389,.1783,0;3.0389,.1796,0;3.5383,-.321,0;-3.1564,-3.8681,0;-3.6663,-4.7283,0;-2.9813,-4.5531,0;-8.1148,-5.1542,0;-7.1677,-4.8333,0;3.5345,3.6867,0;-8.871,.3849,0;-10.7703,-1.8901,0;-6.6022,-.4792,0;-1.0987,2.5033,0;-7.6501,-6.3166,0;

Duplicates ChEBI189506

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189506.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189506.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189506.sdf

Formula	C₂₆H₃₂O₁₂
MW	536.53
InChIKey	GQLQVPZSTWXDBQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.64
logP	-0.2218
PSA	176.76
MR	128.224
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-417.9618
PM7_Total_Energy_ev	-7166.65755
PM7_Electronic_Energy_ev	-65373.46963
PM7_Dipole_Debye	5.75431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	499.11
PM7_COSMO_Volue_cubic_ang	609.38
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.3775
PM7_Electronigativity_ev	4.3775
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.3235729659270037
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-[(3~{R},3~{a}~{S},6~{S},6~{a}~{R})-3~{a}-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)-3,4,6,6~{a}-tetrahydro-1~{H}-furo[3,4-c]furan-6-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C3(COC(C3CO2)c4ccc(c(c4)OC)OC5C(C(C(C(O5)CO)O)O)O)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@]3([C@@H]2CO[C@@H]3c2ccc(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H32O12/c1-33-17-8-13(3-5-15(17)28)24-26(32)11-36-23(14(26)10-35-24)12-4-6-16(18(7-12)34-2)37-25-22(31)21(30)20(29)19(9-27)38-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3
InChI_3D	1S/C26H32O12/c1-33-17-8-13(3-5-15(17)28)24-26(32)11-36-23(14(26)10-35-24)12-4-6-16(18(7-12)34-2)37-25-22(31)21(30)20(29)19(9-27)38-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3/t14-,19-,20-,21+,22-,23-,24-,25-,26-/m1/s1
AuxInfo	1/0/N:24,25,1,2,3,4,5,6,26,13,14,7,8,17,9,10,11,12,21,19,18,20,15,16,22,23,35,30,32,31,33,34,37,38,27,28,36,29/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2d5;s1d6;s3;s4;s6d9;s5d10;;;s7;s8;s13s15;;s18;s18;s19;s20;s14s16s17;;;s21;s13s16;s14s15;s21s22;s9;s18;s19;s20;s23;s26;s10s22;s11s24;s12s25;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;/rC:.935,2.6875,0;-4.237,-.7781,0;1.8002,3.1889,0;-5.1102,-1.2656,0;-3.3868,-2.2906,0;1.8007,1.1838,0;-3.3753,-1.2855,0;.9308,1.6875,0;2.6701,2.6852,0;-5.1217,-2.2707,0;2.6748,1.6801,0;-4.2601,-2.7883,0;-.5952,-.8105,0;-2.4879,.8237,0;-2.5043,-.7942,0;-.5871,.8166,0;-1.5501,-.4949,0;-8.4729,-1.6223,0;-8.8348,-2.5546,0;-7.4855,-1.4639,0;-8.2029,-3.3363,0;-6.8536,-2.2457,0;-1.54,.5051,0;3.5389,.179,0;-3.4114,-4.2982,0;-7.6412,-4.9937,0;;-3.084,.0206,0;-7.2091,-3.1859,0;3.5353,3.1867,0;-8.4424,.1274,0;-10.3323,-1.649,0;-6.6109,-.9791,0;-1.5327,2.2551,0;-7.3202,-5.9408,0;-5.9949,-2.7581,0;3.5402,1.179,0;-4.2716,-3.7883,0;.5023,2.938,0;-4.2313,-.2781,0;1.8002,3.6889,0;-5.5399,-1.01,0;-2.956,-2.5443,0;1.7986,.6838,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-2.3056,-1.253,0;-.7903,1.2735,0;-1.1434,-.2041,0;-8.9635,-1.526,0;-9.1636,-2.9313,0;-7.6487,-.9913,0;-8.6409,-3.5775,0;-6.526,-1.868,0;4.0389,.1783,0;3.0389,.1796,0;3.5383,-.321,0;-3.1564,-3.8681,0;-3.6663,-4.7283,0;-2.9813,-4.5531,0;-8.1148,-5.1542,0;-7.1677,-4.8333,0;3.5345,3.6867,0;-8.871,.3849,0;-10.7703,-1.8901,0;-6.6022,-.4792,0;-1.0987,2.5033,0;-7.6501,-6.3166,0;
Duplicates	ChEBI189506
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189506.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189506.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189506.sdf