CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189462 (103662)

Formula C₂₈H₃₂O₁₆

MW 624.55

InChIKey QHLKSZBFIJJREC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.95

logP -1.3841

PSA 258.43

MR 145.848

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -602.41339

PM7_Total_Energy_ev -8594.38061

PM7_Electronic_Energy_ev -90268.35377

PM7_Dipole_Debye 3.19175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 503.74

PM7_COSMO_Volue_cubic_ang 675.91

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 2.9664620024494797

OPENEYE_Name 3-[(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]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)OC)O

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

InChI 1/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3

InChI_3D 1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,26+,27-,28-/m0/s1

AuxInfo 1/0/N:26,27,1,2,3,5,4,28,22,6,11,9,12,10,8,23,7,18,19,14,16,17,20,13,15,21,24,25,41,34,33,35,38,39,29,36,37,40,42,31,30,32,43,44/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;;s23;d14;s8s13;s22s24;s23s25;s9;s11;s12;s16;s17;s18;s19;s20;s28;s10s27;s15s25;s21s24;s1;s2;s3;s4;s5;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;s41;/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;8.6893,-1.9759,0;4.6855,-4.3418,0;9.038,-2.9131,0;3.7,-4.1722,0;7.7042,-1.8035,0;5.3296,-3.5768,0;8.3952,-3.6859,0;3.355,-3.2281,0;7.0614,-2.5763,0;4.9846,-2.6326,0;7.8101,-5.3352,0;6.0895,4.5077,0;1.8423,-4.108,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.4036,-3.5214,0;3.9956,-2.4535,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;8.6836,-.2259,0;6.2013,-5.2164,0;10.5481,-2.0288,0;3.7056,-5.9222,0;6.1858,-.9335,0;.9779,-4.6108,0;5.2216,4.011,0;4.9893,-.8827,0;6.1955,-3.0765,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;9.1812,-1.8865,0;4.5156,-4.812,0;9.3614,-3.2945,0;3.2078,-4.2602,0;7.8742,-1.3333,0;5.6507,-3.96,0;8.8297,-3.9332,0;3.0316,-2.8468,0;6.7391,-2.194,0;5.4771,-2.5462,0;8.2813,-5.5024,0;7.3388,-5.168,0;7.6429,-5.8064,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;2.0937,-4.5402,0;1.5909,-3.6758,0;7.3841,2.7412,0;-1.2998,1.2518,0;.4343,-1.7476,0;9.1158,.0255,0;6.2015,-5.7164,0;10.9827,-2.2762,0;3.2734,-6.1736,0;6.1842,-.4335,0;.9795,-5.1108,0;

Duplicates ChEBI189462

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189462.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189462.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189462.sdf

Formula	C₂₈H₃₂O₁₆
MW	624.55
InChIKey	QHLKSZBFIJJREC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.95
logP	-1.3841
PSA	258.43
MR	145.848
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-602.41339
PM7_Total_Energy_ev	-8594.38061
PM7_Electronic_Energy_ev	-90268.35377
PM7_Dipole_Debye	3.19175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	503.74
PM7_COSMO_Volue_cubic_ang	675.91
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	2.9664620024494797
OPENEYE_Name	3-[(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]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3
InChI_3D	1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,26+,27-,28-/m0/s1
AuxInfo	1/0/N:26,27,1,2,3,5,4,28,22,6,11,9,12,10,8,23,7,18,19,14,16,17,20,13,15,21,24,25,41,34,33,35,38,39,29,36,37,40,42,31,30,32,43,44/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;;s23;d14;s8s13;s22s24;s23s25;s9;s11;s12;s16;s17;s18;s19;s20;s28;s10s27;s15s25;s21s24;s1;s2;s3;s4;s5;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;s41;/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;8.6893,-1.9759,0;4.6855,-4.3418,0;9.038,-2.9131,0;3.7,-4.1722,0;7.7042,-1.8035,0;5.3296,-3.5768,0;8.3952,-3.6859,0;3.355,-3.2281,0;7.0614,-2.5763,0;4.9846,-2.6326,0;7.8101,-5.3352,0;6.0895,4.5077,0;1.8423,-4.108,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.4036,-3.5214,0;3.9956,-2.4535,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;8.6836,-.2259,0;6.2013,-5.2164,0;10.5481,-2.0288,0;3.7056,-5.9222,0;6.1858,-.9335,0;.9779,-4.6108,0;5.2216,4.011,0;4.9893,-.8827,0;6.1955,-3.0765,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;9.1812,-1.8865,0;4.5156,-4.812,0;9.3614,-3.2945,0;3.2078,-4.2602,0;7.8742,-1.3333,0;5.6507,-3.96,0;8.8297,-3.9332,0;3.0316,-2.8468,0;6.7391,-2.194,0;5.4771,-2.5462,0;8.2813,-5.5024,0;7.3388,-5.168,0;7.6429,-5.8064,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;2.0937,-4.5402,0;1.5909,-3.6758,0;7.3841,2.7412,0;-1.2998,1.2518,0;.4343,-1.7476,0;9.1158,.0255,0;6.2015,-5.7164,0;10.9827,-2.2762,0;3.2734,-6.1736,0;6.1842,-.4335,0;.9795,-5.1108,0;
Duplicates	ChEBI189462
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189462.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189462.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189462.sdf