CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28705 (8357)

Formula C₂₇H₃₂O₁₄

MW 580.54

InChIKey HXTFHSYLYXVTHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 11

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 -1.73

logP -1.1652

PSA 225.06

MR 134.914

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -549.49589

PM7_Total_Energy_ev -7882.1741

PM7_Electronic_Energy_ev -78376.43076

PM7_Dipole_Debye 3.72232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 502.99

PM7_COSMO_Volue_cubic_ang 649.17

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 2.916346153846154

OPENEYE_Name (2~{S})-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)O2)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3

InChI_3D 1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1

AuxInfo 1/0/N:26,1,2,3,4,6,5,14,27,22,8,10,11,12,13,15,9,23,7,18,19,16,17,21,20,25,24,32,33,28,36,37,34,35,39,38,41,30,40,29,31/E:(2,3)(4,5)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;;;s16;s17;s17;s16;s18;s19;s20;s21;s22;s23;d13;s9s15;s22s25;s23s24;s10;s12;s16;s17;s18;s19;s20;s21;s11s24;s25s27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-5.77,-.3048,0;-1.1701,4.2122,0;-6.4144,.46,0;-2.1556,4.0423,0;-.5258,3.4474,0;-4.7845,-.1349,0;-6.0697,1.4043,0;-2.5003,3.098,0;-.8705,2.5031,0;-4.4399,.8093,0;-7.0547,1.5769,0;-3.1468,2.3351,0;2.5998,-1.5032,0;2.6052,1.5109,0;-5.0807,1.5837,0;-1.8595,2.3236,0;4.8591,4.7683,0;.8675,-1.4978,0;-5.1746,-1.9504,0;.3454,5.0872,0;-7.5379,-.8817,0;-2.1506,5.7923,0;.3402,2.9474,0;-3.0617,-.4421,0;-.8675,1.5031,0;-3.7933,1.5722,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-6.203,-.5548,0;-1.3403,4.6823,0;-6.8474,.71,0;-2.6479,4.1301,0;-.2048,3.8307,0;-4.786,-.6349,0;-6.0712,1.9043,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0076,.5581,0;-7.141,1.0844,0;-6.9683,2.0694,0;-7.5472,1.6632,0;-2.7654,2.0119,0;-3.5283,2.6584,0;4.5388,5.1521,0;1.3004,-1.748,0;-5.4968,-2.3328,0;.3454,5.5872,0;-8.0304,-.7954,0;-2.5829,6.0435,0;.7732,3.1974,0;-2.8916,-.9123,0;

Duplicates ChEBI28705

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28705.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28705.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28705.sdf

Formula	C₂₇H₃₂O₁₄
MW	580.54
InChIKey	HXTFHSYLYXVTHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	11
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	-1.73
logP	-1.1652
PSA	225.06
MR	134.914
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-549.49589
PM7_Total_Energy_ev	-7882.1741
PM7_Electronic_Energy_ev	-78376.43076
PM7_Dipole_Debye	3.72232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	502.99
PM7_COSMO_Volue_cubic_ang	649.17
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	2.916346153846154
OPENEYE_Name	(2~{S})-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)O2)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3
InChI_3D	1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
AuxInfo	1/0/N:26,1,2,3,4,6,5,14,27,22,8,10,11,12,13,15,9,23,7,18,19,16,17,21,20,25,24,32,33,28,36,37,34,35,39,38,41,30,40,29,31/E:(2,3)(4,5)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;;;s16;s17;s17;s16;s18;s19;s20;s21;s22;s23;d13;s9s15;s22s25;s23s24;s10;s12;s16;s17;s18;s19;s20;s21;s11s24;s25s27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-5.77,-.3048,0;-1.1701,4.2122,0;-6.4144,.46,0;-2.1556,4.0423,0;-.5258,3.4474,0;-4.7845,-.1349,0;-6.0697,1.4043,0;-2.5003,3.098,0;-.8705,2.5031,0;-4.4399,.8093,0;-7.0547,1.5769,0;-3.1468,2.3351,0;2.5998,-1.5032,0;2.6052,1.5109,0;-5.0807,1.5837,0;-1.8595,2.3236,0;4.8591,4.7683,0;.8675,-1.4978,0;-5.1746,-1.9504,0;.3454,5.0872,0;-7.5379,-.8817,0;-2.1506,5.7923,0;.3402,2.9474,0;-3.0617,-.4421,0;-.8675,1.5031,0;-3.7933,1.5722,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-6.203,-.5548,0;-1.3403,4.6823,0;-6.8474,.71,0;-2.6479,4.1301,0;-.2048,3.8307,0;-4.786,-.6349,0;-6.0712,1.9043,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0076,.5581,0;-7.141,1.0844,0;-6.9683,2.0694,0;-7.5472,1.6632,0;-2.7654,2.0119,0;-3.5283,2.6584,0;4.5388,5.1521,0;1.3004,-1.748,0;-5.4968,-2.3328,0;.3454,5.5872,0;-8.0304,-.7954,0;-2.5829,6.0435,0;.7732,3.1974,0;-2.8916,-.9123,0;
Duplicates	ChEBI28705
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28705.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28705.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28705.sdf