CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187290_s0 (101722)

Formula C₂₇H₂₆O₁₅

MW 590.49

InChIKey AXCXJIKUZOEPMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -0.36

logP 1.1735

PSA 228.72

MR 139.369

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -562.88638

PM7_Total_Energy_ev -8096.17306

PM7_Electronic_Energy_ev -81078.19665

PM7_Dipole_Debye 3.55334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 489.26

PM7_COSMO_Volue_cubic_ang 651.88

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 3.2043501734605377

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{S})-4,5-diacetoxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-2-(hydroxymethyl)tetrahydropyran-3-yl] acetate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)OC(=O)C)OC(=O)C)OC(=O)C)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C

InChI 1/C27H26O15/c1-10(29)37-23-19(9-28)41-27(26(39-12(3)31)25(23)38-11(2)30)42-24-21(36)20-17(35)7-14(32)8-18(20)40-22(24)13-4-5-15(33)16(34)6-13/h4-8,19,23,25-28,32-35H,9H2,1-3H3

InChI_3D 1S/C27H26O15/c1-10(29)37-23-19(9-28)41-27(26(39-12(3)31)25(23)38-11(2)30)42-24-21(36)20-17(35)7-14(32)8-18(20)40-22(24)13-4-5-15(33)16(34)6-13/h4-8,19,23,25-28,32-35H,9H2,1-3H3/t19-,23+,25+,26+,27+/m1/s1

AuxInfo 1/0/N:25,24,26,1,2,3,5,4,27,17,16,18,6,11,9,10,12,8,22,7,14,13,20,15,19,21,23,38,30,29,31,36,34,35,37,28,41,40,42,32,33,39/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;;s19;s19;s20;s21;s16;s17;s18;s22;d14;d16;d17;d18;s8s13;s22s23;s9;s10;s11;s12;s27;s15s23;s16s19;s17s20;s18s21;s1;s2;s3;s4;s5;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s34;s35;s36;s37;s38;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.0672,-4.7161,0;2.8412,-6.425,0;6.8446,-1.7013,0;4.6855,-4.3418,0;3.7,-4.1722,0;5.3296,-3.5768,0;3.355,-3.2281,0;4.9846,-2.6326,0;7.9334,-5.2159,0;2.8443,-7.425,0;7.7105,-1.2011,0;1.8423,-4.108,0;2.5998,-1.5032,0;7.0669,-3.7161,0;1.9735,-5.9278,0;5.9784,-1.2016,0;2.6052,1.5109,0;3.9956,-2.4535,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;.9779,-4.6108,0;4.9893,-.8827,0;6.2013,-5.2164,0;3.7056,-5.9222,0;6.8449,-2.7013,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;4.5156,-4.812,0;3.2078,-4.2602,0;5.6507,-3.96,0;3.0316,-2.8468,0;5.4771,-2.5462,0;8.1833,-4.7828,0;7.6835,-5.6489,0;8.3665,-5.4657,0;2.3444,-7.4266,0;3.3443,-7.4234,0;2.8459,-7.925,0;7.4604,-.7682,0;7.9606,-1.634,0;8.1434,-.951,0;1.5909,-3.6758,0;2.0937,-4.5402,0;7.3841,2.7412,0;4.7895,4.2626,0;-1.2998,1.2518,0;.4343,-1.7476,0;.5441,-4.3622,0;

Duplicates ChEBI187290_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187290_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187290_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187290_s0.sdf

Formula	C₂₇H₂₆O₁₅
MW	590.49
InChIKey	AXCXJIKUZOEPMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-0.36
logP	1.1735
PSA	228.72
MR	139.369
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-562.88638
PM7_Total_Energy_ev	-8096.17306
PM7_Electronic_Energy_ev	-81078.19665
PM7_Dipole_Debye	3.55334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	489.26
PM7_COSMO_Volue_cubic_ang	651.88
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	3.2043501734605377
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-4,5-diacetoxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-2-(hydroxymethyl)tetrahydropyran-3-yl] acetate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)OC(=O)C)OC(=O)C)OC(=O)C)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C27H26O15/c1-10(29)37-23-19(9-28)41-27(26(39-12(3)31)25(23)38-11(2)30)42-24-21(36)20-17(35)7-14(32)8-18(20)40-22(24)13-4-5-15(33)16(34)6-13/h4-8,19,23,25-28,32-35H,9H2,1-3H3
InChI_3D	1S/C27H26O15/c1-10(29)37-23-19(9-28)41-27(26(39-12(3)31)25(23)38-11(2)30)42-24-21(36)20-17(35)7-14(32)8-18(20)40-22(24)13-4-5-15(33)16(34)6-13/h4-8,19,23,25-28,32-35H,9H2,1-3H3/t19-,23+,25+,26+,27+/m1/s1
AuxInfo	1/0/N:25,24,26,1,2,3,5,4,27,17,16,18,6,11,9,10,12,8,22,7,14,13,20,15,19,21,23,38,30,29,31,36,34,35,37,28,41,40,42,32,33,39/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;;s19;s19;s20;s21;s16;s17;s18;s22;d14;d16;d17;d18;s8s13;s22s23;s9;s10;s11;s12;s27;s15s23;s16s19;s17s20;s18s21;s1;s2;s3;s4;s5;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s34;s35;s36;s37;s38;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.0672,-4.7161,0;2.8412,-6.425,0;6.8446,-1.7013,0;4.6855,-4.3418,0;3.7,-4.1722,0;5.3296,-3.5768,0;3.355,-3.2281,0;4.9846,-2.6326,0;7.9334,-5.2159,0;2.8443,-7.425,0;7.7105,-1.2011,0;1.8423,-4.108,0;2.5998,-1.5032,0;7.0669,-3.7161,0;1.9735,-5.9278,0;5.9784,-1.2016,0;2.6052,1.5109,0;3.9956,-2.4535,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;.9779,-4.6108,0;4.9893,-.8827,0;6.2013,-5.2164,0;3.7056,-5.9222,0;6.8449,-2.7013,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;4.5156,-4.812,0;3.2078,-4.2602,0;5.6507,-3.96,0;3.0316,-2.8468,0;5.4771,-2.5462,0;8.1833,-4.7828,0;7.6835,-5.6489,0;8.3665,-5.4657,0;2.3444,-7.4266,0;3.3443,-7.4234,0;2.8459,-7.925,0;7.4604,-.7682,0;7.9606,-1.634,0;8.1434,-.951,0;1.5909,-3.6758,0;2.0937,-4.5402,0;7.3841,2.7412,0;4.7895,4.2626,0;-1.2998,1.2518,0;.4343,-1.7476,0;.5441,-4.3622,0;
Duplicates	ChEBI187290_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187290_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187290_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187290_s0.sdf