CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183974_s0 (98714)

Formula C₂₅H₃₂O₉

MW 476.52

InChIKey PVPDIJGSCANSAG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.19

logP 0.8075

PSA 156.91

MR 122.528

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.24228

PM7_Total_Energy_ev -6160.29647

PM7_Electronic_Energy_ev -58065.08181

PM7_Dipole_Debye 6.28703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev 0.265

PM7_COSMO_Area_square_ang 443.2

PM7_COSMO_Volue_cubic_ang 585.95

PM7_Electron_Affinity_ev -0.265

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 9.07

PM7_Global_Hardness_ev 4.535

PM7_Global_Softness_ev 0.2205071664829107

PM7_Chemical_Potential_ev -4.27

PM7_Electronigativity_ev 4.27

PM7_Back_Donation_Energy_ev -1.13375

PM7_Electrophilicity_ev 2.010242557883131

OPENEYE_Name (5~{S})-1,7-bis(4-hydroxyphenyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-heptan-3-one

SMILES c1cc(ccc1CCC(=O)CC(CCc2ccc(cc2)O)OC3C(C(C(C(O3)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H](CC(=O)CCc2ccc(cc2)O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H32O9/c26-14-21-22(30)23(31)24(32)25(34-21)33-20(12-6-16-3-9-18(28)10-4-16)13-19(29)11-5-15-1-7-17(27)8-2-15/h1-4,7-10,20-28,30-32H,5-6,11-14H2

InChI_3D 1S/C25H32O9/c26-14-21-22(30)23(31)24(32)25(34-21)33-20(12-6-16-3-9-18(28)10-4-16)13-19(29)11-5-15-1-7-17(27)8-2-15/h1-4,7-10,20-28,30-32H,5-6,11-14H2/t20-,21+,22+,23-,24+,25+/m0/s1

AuxInfo 1/0/N:1,2,3,4,19,20,5,6,7,8,21,24,22,23,9,10,11,12,13,25,17,15,14,16,18,33,28,29,26,31,30,32,34,27/E:(1,2)(3,4)(7,8)(9,10)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;s14;s15;s16;s9;s10;s13s19;s13;s17;s20;s22s24;d13;s17s18;s11;s12;s14;s15;s16;s23;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;s31;s32;s33;/rC:4.8843,-.6115,0;3.1745,-.9061,0;-2.0228,3.7745,0;-1.423,5.4025,0;5.055,-1.6021,0;3.3451,-1.8967,0;-2.966,4.122,0;-2.3662,5.75,0;3.9449,-.2685,0;-1.2561,4.4165,0;4.2862,-2.2497,0;-3.1425,5.1115,0;3.4356,2.688,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.7752,.717,0;-.3178,4.0708,0;3.6054,1.7025,0;2.4973,3.0337,0;-2.5903,1.1954,0;.6206,3.7251,0;1.5589,3.3794,0;4.2042,3.3277,0;0,2.0104,0;4.456,-3.2352,0;-4.0809,5.4573,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;1.2132,2.441,0;5.2681,-.2911,0;2.7056,-.7325,0;-1.9372,3.2819,0;-1.0383,5.7219,0;5.5246,-1.7736,0;2.9599,-2.2154,0;-3.3494,3.801,0;-2.4497,6.243,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.2824,.6321,0;4.2679,.8019,0;-.1449,4.54,0;-.4906,3.6016,0;4.0981,1.7874,0;3.1126,1.6176,0;2.3244,2.5645,0;2.6701,3.5028,0;-2.5025,.7032,0;-2.6781,1.6877,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;4.9252,-3.4081,0;-4.4652,5.1374,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;

Duplicates ChEBI183974_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183974_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183974_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183974_s0.sdf

Formula	C₂₅H₃₂O₉
MW	476.52
InChIKey	PVPDIJGSCANSAG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.19
logP	0.8075
PSA	156.91
MR	122.528
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.24228
PM7_Total_Energy_ev	-6160.29647
PM7_Electronic_Energy_ev	-58065.08181
PM7_Dipole_Debye	6.28703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	0.265
PM7_COSMO_Area_square_ang	443.2
PM7_COSMO_Volue_cubic_ang	585.95
PM7_Electron_Affinity_ev	-0.265
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	9.07
PM7_Global_Hardness_ev	4.535
PM7_Global_Softness_ev	0.2205071664829107
PM7_Chemical_Potential_ev	-4.27
PM7_Electronigativity_ev	4.27
PM7_Back_Donation_Energy_ev	-1.13375
PM7_Electrophilicity_ev	2.010242557883131
OPENEYE_Name	(5~{S})-1,7-bis(4-hydroxyphenyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-heptan-3-one
SMILES	c1cc(ccc1CCC(=O)CC(CCc2ccc(cc2)O)OC3C(C(C(C(O3)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H](CC(=O)CCc2ccc(cc2)O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H32O9/c26-14-21-22(30)23(31)24(32)25(34-21)33-20(12-6-16-3-9-18(28)10-4-16)13-19(29)11-5-15-1-7-17(27)8-2-15/h1-4,7-10,20-28,30-32H,5-6,11-14H2
InChI_3D	1S/C25H32O9/c26-14-21-22(30)23(31)24(32)25(34-21)33-20(12-6-16-3-9-18(28)10-4-16)13-19(29)11-5-15-1-7-17(27)8-2-15/h1-4,7-10,20-28,30-32H,5-6,11-14H2/t20-,21+,22+,23-,24+,25+/m0/s1
AuxInfo	1/0/N:1,2,3,4,19,20,5,6,7,8,21,24,22,23,9,10,11,12,13,25,17,15,14,16,18,33,28,29,26,31,30,32,34,27/E:(1,2)(3,4)(7,8)(9,10)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;s14;s15;s16;s9;s10;s13s19;s13;s17;s20;s22s24;d13;s17s18;s11;s12;s14;s15;s16;s23;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;s31;s32;s33;/rC:4.8843,-.6115,0;3.1745,-.9061,0;-2.0228,3.7745,0;-1.423,5.4025,0;5.055,-1.6021,0;3.3451,-1.8967,0;-2.966,4.122,0;-2.3662,5.75,0;3.9449,-.2685,0;-1.2561,4.4165,0;4.2862,-2.2497,0;-3.1425,5.1115,0;3.4356,2.688,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.7752,.717,0;-.3178,4.0708,0;3.6054,1.7025,0;2.4973,3.0337,0;-2.5903,1.1954,0;.6206,3.7251,0;1.5589,3.3794,0;4.2042,3.3277,0;0,2.0104,0;4.456,-3.2352,0;-4.0809,5.4573,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;1.2132,2.441,0;5.2681,-.2911,0;2.7056,-.7325,0;-1.9372,3.2819,0;-1.0383,5.7219,0;5.5246,-1.7736,0;2.9599,-2.2154,0;-3.3494,3.801,0;-2.4497,6.243,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.2824,.6321,0;4.2679,.8019,0;-.1449,4.54,0;-.4906,3.6016,0;4.0981,1.7874,0;3.1126,1.6176,0;2.3244,2.5645,0;2.6701,3.5028,0;-2.5025,.7032,0;-2.6781,1.6877,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;4.9252,-3.4081,0;-4.4652,5.1374,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;
Duplicates	ChEBI183974_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183974_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183974_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183974_s0.sdf