CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177974 (94178)

Formula C₂₆H₃₂O₁₄

MW 568.53

InChIKey HPSWAEGGWLOOKT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 14

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.78

logP -2.3744

PSA 239.22

MR 134.148

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -528.30294

PM7_Total_Energy_ev -7758.41422

PM7_Electronic_Energy_ev -69960.92027

PM7_Dipole_Debye 5.75249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -0.487

PM7_COSMO_Area_square_ang 532.35

PM7_COSMO_Volue_cubic_ang 650.78

PM7_Electron_Affinity_ev 0.487

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -4.634

PM7_Electronigativity_ev 4.634

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 2.5890952495780084

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[3-hydroxy-4-[(~{E})-2-[3-hydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(cc(c1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)/C=C/c2cc(O)cc(c2)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/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2

InChI_3D 1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1

AuxInfo 1/0/N:14,13,1,2,3,4,6,5,25,26,8,7,10,9,11,12,21,22,17,18,15,16,19,20,23,24,37,38,29,30,33,34,31,32,35,36,39,40,27,28/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s2d5;s3d6;d4s6;s5d7;s7;s8w13;;;s15;s16;s15;s16;s17;s18;s19;s20;s21;s22;s21s23;s22s24;s10;s12;s15;s16;s17;s18;s19;s20;s25;s26;s9s23;s11s24;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:3.5305,3.7227,0;2.5458,3.5487,0;7.1301,3.4744,0;6.8305,5.1834,0;2.8429,1.8392,0;8.4603,4.5884,0;4.1748,2.9511,0;6.4858,4.2392,0;2.1987,2.6108,0;8.1156,3.6442,0;7.8195,5.3628,0;3.8342,2.0054,0;5.1595,3.1252,0;5.5011,4.0651,0;;6.6484,8.5689,0;-.8675,.4975,0;7.5115,9.074,0;.8675,.4975,0;6.6484,7.5689,0;-.8675,1.5027,0;8.3835,8.574,0;.8675,1.5027,0;7.5204,7.0689,0;-1.4725,3.1448,0;10.109,8.282,0;0,2.0104,0;8.3924,7.5689,0;8.7565,2.8766,0;4.4751,1.2378,0;1.1236,-1.3417,0;4.9256,8.2616,0;-1.4629,-1.1481,0;6.3801,10.4091,0;1.8525,.6702,0;6.3083,6.6285,0;-1.8182,4.0831,0;11.0949,8.1151,0;1.2132,2.441,0;8.1625,6.3022,0;3.702,4.1924,0;2.2253,3.9325,0;6.9586,3.0047,0;6.5084,5.5658,0;2.6694,1.3703,0;8.953,4.6733,0;5.4811,2.7424,0;5.1795,4.448,0;-.321,-.3833,0;6.4755,9.0381,0;-1.36,.5838,0;7.8314,9.4583,0;1.0376,.0273,0;6.1559,7.6552,0;-1.3597,1.4149,0;8.5522,9.0447,0;1.3597,1.4149,0;7.1994,6.6855,0;-1.9417,2.9719,0;-1.0033,3.3177,0;10.1924,8.775,0;10.0255,7.789,0;9.2491,2.9622,0;4.9677,1.3234,0;.9521,-1.8113,0;4.6034,8.644,0;-1.9551,-1.2359,0;6.5488,10.8797,0;2.1735,.2869,0;5.816,6.5407,0;-2.311,4.168,0;11.4137,8.5003,0;

Duplicates ChEBI177974

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177974.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177974.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177974.sdf

Formula	C₂₆H₃₂O₁₄
MW	568.53
InChIKey	HPSWAEGGWLOOKT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	14
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.78
logP	-2.3744
PSA	239.22
MR	134.148
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-528.30294
PM7_Total_Energy_ev	-7758.41422
PM7_Electronic_Energy_ev	-69960.92027
PM7_Dipole_Debye	5.75249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-0.487
PM7_COSMO_Area_square_ang	532.35
PM7_COSMO_Volue_cubic_ang	650.78
PM7_Electron_Affinity_ev	0.487
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-4.634
PM7_Electronigativity_ev	4.634
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	2.5890952495780084
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[3-hydroxy-4-[(~{E})-2-[3-hydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(cc(c1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)/C=C/c2cc(O)cc(c2)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/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2
InChI_3D	1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
AuxInfo	1/0/N:14,13,1,2,3,4,6,5,25,26,8,7,10,9,11,12,21,22,17,18,15,16,19,20,23,24,37,38,29,30,33,34,31,32,35,36,39,40,27,28/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s2d5;s3d6;d4s6;s5d7;s7;s8w13;;;s15;s16;s15;s16;s17;s18;s19;s20;s21;s22;s21s23;s22s24;s10;s12;s15;s16;s17;s18;s19;s20;s25;s26;s9s23;s11s24;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:3.5305,3.7227,0;2.5458,3.5487,0;7.1301,3.4744,0;6.8305,5.1834,0;2.8429,1.8392,0;8.4603,4.5884,0;4.1748,2.9511,0;6.4858,4.2392,0;2.1987,2.6108,0;8.1156,3.6442,0;7.8195,5.3628,0;3.8342,2.0054,0;5.1595,3.1252,0;5.5011,4.0651,0;;6.6484,8.5689,0;-.8675,.4975,0;7.5115,9.074,0;.8675,.4975,0;6.6484,7.5689,0;-.8675,1.5027,0;8.3835,8.574,0;.8675,1.5027,0;7.5204,7.0689,0;-1.4725,3.1448,0;10.109,8.282,0;0,2.0104,0;8.3924,7.5689,0;8.7565,2.8766,0;4.4751,1.2378,0;1.1236,-1.3417,0;4.9256,8.2616,0;-1.4629,-1.1481,0;6.3801,10.4091,0;1.8525,.6702,0;6.3083,6.6285,0;-1.8182,4.0831,0;11.0949,8.1151,0;1.2132,2.441,0;8.1625,6.3022,0;3.702,4.1924,0;2.2253,3.9325,0;6.9586,3.0047,0;6.5084,5.5658,0;2.6694,1.3703,0;8.953,4.6733,0;5.4811,2.7424,0;5.1795,4.448,0;-.321,-.3833,0;6.4755,9.0381,0;-1.36,.5838,0;7.8314,9.4583,0;1.0376,.0273,0;6.1559,7.6552,0;-1.3597,1.4149,0;8.5522,9.0447,0;1.3597,1.4149,0;7.1994,6.6855,0;-1.9417,2.9719,0;-1.0033,3.3177,0;10.1924,8.775,0;10.0255,7.789,0;9.2491,2.9622,0;4.9677,1.3234,0;.9521,-1.8113,0;4.6034,8.644,0;-1.9551,-1.2359,0;6.5488,10.8797,0;2.1735,.2869,0;5.816,6.5407,0;-2.311,4.168,0;11.4137,8.5003,0;
Duplicates	ChEBI177974
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177974.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177974.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177974.sdf