CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31143 (9149)

Formula C₂₈H₃₂O₁₄

MW 592.55

InChIKey HFUYHHROXLKXRR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.51

logP -0.7535

PSA 228.97

MR 142.299

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -536.89083

PM7_Total_Energy_ev -8004.49109

PM7_Electronic_Energy_ev -84342.28847

PM7_Dipole_Debye 7.46123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 485.01

PM7_COSMO_Volue_cubic_ang 661.36

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -5.171

PM7_Electronigativity_ev 5.171

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 3.1893178673664124

OPENEYE_Name 8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)OC)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(OC)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O

InChI 1/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3

InChI_3D 1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28-/m0/s1

AuxInfo 1/0/N:26,27,1,2,3,4,13,5,28,23,6,10,15,11,14,12,24,7,8,21,20,19,18,22,9,16,17,25,40,33,29,34,38,37,36,35,39,41,32,30,31,42/E:(3,4)(5,6)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s13;s8;s16;s17;;s18;s19;s19;s21;s20;s22;s23;;s24;d15;s9s14;s16s24;s23s25;s10;s11;s18;s19;s20;s21;s22;s28;s12s27;s17s25;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;.5195,4.2069,0;1.1613,4.9739,0;-2.5804,7.4268,0;2.1474,4.8073,0;-3.2267,6.6637,0;-1.5954,7.2545,0;-2.8844,5.7185,0;2.4952,3.8642,0;-1.2531,6.3094,0;-2.894,3.9686,0;-2.3827,1.3736,0;4.0052,4.7486,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.857,3.0877,0;-1.8958,5.5366,0;6.9552,3.0005,0;.8675,-1.4978,0;1.7512,6.6214,0;-1.9809,9.0709,0;3.1312,4.9861,0;-4.3468,8.0082,0;.1282,7.5573,0;4.8681,5.254,0;-1.5182,1.8762,0;-.6085,5.5448,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;.3752,3.1758,0;.0874,3.9555,0;.7275,5.2224,0;-3.0128,7.6779,0;2.1442,5.3073,0;-3.6603,6.4148,0;-1.5955,7.7545,0;-3.3771,5.6335,0;2.8197,3.4838,0;-.8202,6.5595,0;-3.394,3.9713,0;-2.394,3.9658,0;-2.8968,3.4686,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;3.7525,5.1801,0;4.2579,4.3172,0;6.9563,3.5005,0;1.3004,-1.748,0;1.4278,7.0028,0;-2.302,9.4542,0;3.2998,5.4568,0;-4.8395,7.9231,0;.2995,8.027,0;4.865,5.754,0;

Duplicates ChEBI31143;ChEBI82684;ChEBI176169_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31143.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31143.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31143.sdf

Formula	C₂₈H₃₂O₁₄
MW	592.55
InChIKey	HFUYHHROXLKXRR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.51
logP	-0.7535
PSA	228.97
MR	142.299
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-536.89083
PM7_Total_Energy_ev	-8004.49109
PM7_Electronic_Energy_ev	-84342.28847
PM7_Dipole_Debye	7.46123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	485.01
PM7_COSMO_Volue_cubic_ang	661.36
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-5.171
PM7_Electronigativity_ev	5.171
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	3.1893178673664124
OPENEYE_Name	8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)OC)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(OC)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O
InChI	1/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3
InChI_3D	1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28-/m0/s1
AuxInfo	1/0/N:26,27,1,2,3,4,13,5,28,23,6,10,15,11,14,12,24,7,8,21,20,19,18,22,9,16,17,25,40,33,29,34,38,37,36,35,39,41,32,30,31,42/E:(3,4)(5,6)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s13;s8;s16;s17;;s18;s19;s19;s21;s20;s22;s23;;s24;d15;s9s14;s16s24;s23s25;s10;s11;s18;s19;s20;s21;s22;s28;s12s27;s17s25;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;.5195,4.2069,0;1.1613,4.9739,0;-2.5804,7.4268,0;2.1474,4.8073,0;-3.2267,6.6637,0;-1.5954,7.2545,0;-2.8844,5.7185,0;2.4952,3.8642,0;-1.2531,6.3094,0;-2.894,3.9686,0;-2.3827,1.3736,0;4.0052,4.7486,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.857,3.0877,0;-1.8958,5.5366,0;6.9552,3.0005,0;.8675,-1.4978,0;1.7512,6.6214,0;-1.9809,9.0709,0;3.1312,4.9861,0;-4.3468,8.0082,0;.1282,7.5573,0;4.8681,5.254,0;-1.5182,1.8762,0;-.6085,5.5448,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;.3752,3.1758,0;.0874,3.9555,0;.7275,5.2224,0;-3.0128,7.6779,0;2.1442,5.3073,0;-3.6603,6.4148,0;-1.5955,7.7545,0;-3.3771,5.6335,0;2.8197,3.4838,0;-.8202,6.5595,0;-3.394,3.9713,0;-2.394,3.9658,0;-2.8968,3.4686,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;3.7525,5.1801,0;4.2579,4.3172,0;6.9563,3.5005,0;1.3004,-1.748,0;1.4278,7.0028,0;-2.302,9.4542,0;3.2998,5.4568,0;-4.8395,7.9231,0;.2995,8.027,0;4.865,5.754,0;
Duplicates	ChEBI31143;ChEBI82684;ChEBI176169_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31143.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31143.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31143.sdf