CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191975_s0 (105679)

Formula C₂₈H₃₂O₁₆

MW 624.55

InChIKey SZYQOTOTXRKGQZ-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 17

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 -600.75882

PM7_Total_Energy_ev -8594.2298

PM7_Electronic_Energy_ev -91007.60604

PM7_Dipole_Debye 4.39421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 509.09

PM7_COSMO_Volue_cubic_ang 680.62

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 2.9542096387762626

OPENEYE_Name 3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-[(1~{S})-1-hydroxyethyl]tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-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)COC5C(C(C(O5)C(C)O)O)O)O)O)O)OC)O

Canonical_SMILES COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H]([C@H]([C@@H]2O)O)[C@@H](O)C)[C@H]([C@H]([C@H]1O)O)O)O

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

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

AuxInfo 1/0/N:25,26,1,2,3,5,4,27,28,6,11,9,12,10,8,21,7,17,14,16,18,19,20,22,13,15,24,23,41,34,33,35,37,29,36,38,39,40,42,44,30,31,32,43/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;;s16;s18;s17;s18;s19;s20;;;s21;s22s25;d14;s8s13;s21s23;s22s24;s9;s11;s12;s16;s17;s18;s19;s20;s28;s10s26;s15s23;s24s27;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;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;5.2766,-3.5934,0;6.263,-3.4291,0;9.9659,-3.9251,0;4.6366,-2.8249,0;10.1491,-2.9405,0;6.613,-2.4868,0;8.9741,-4.0523,0;4.9866,-1.8826,0;9.2704,-2.4598,0;9.6124,-6.7272,0;6.0895,4.5077,0;7.752,-1.1582,0;9.3803,-5.7545,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;8.5409,-3.1505,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;11.7102,-4.0653,0;3.7734,-2.3201,0;10.8226,-1.3253,0;8.4076,-5.9866,0;5.2216,4.011,0;4.9893,-.8827,0;8.5112,-1.809,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;9.9777,-4.425,0;4.3134,-3.2064,0;10.6283,-3.0833,0;7.0439,-2.7405,0;8.5028,-4.2195,0;4.4946,-1.7935,0;9.5547,-2.0485,0;9.1261,-6.8432,0;10.0988,-6.6111,0;9.7285,-7.2135,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;8.0774,-.7786,0;7.3724,-.8328,0;9.8666,-5.6384,0;7.3841,2.7412,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;11.9248,-4.5169,0;3.339,-2.5676,0;11.3185,-1.2612,0;8.0639,-5.6235,0;

Duplicates ChEBI191975_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191975_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191975_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191975_s0.sdf

Formula	C₂₈H₃₂O₁₆
MW	624.55
InChIKey	SZYQOTOTXRKGQZ-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	17
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	-600.75882
PM7_Total_Energy_ev	-8594.2298
PM7_Electronic_Energy_ev	-91007.60604
PM7_Dipole_Debye	4.39421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	509.09
PM7_COSMO_Volue_cubic_ang	680.62
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	2.9542096387762626
OPENEYE_Name	3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-[(1~{S})-1-hydroxyethyl]tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-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)COC5C(C(C(O5)C(C)O)O)O)O)O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H]([C@H]([C@@H]2O)O)[C@@H](O)C)[C@H]([C@H]([C@H]1O)O)O)O
InChI	1/C28H32O16/c1-9(29)24-21(36)23(38)27(43-24)40-8-16-18(33)20(35)22(37)28(42-16)44-26-19(34)17-13(32)6-11(30)7-15(17)41-25(26)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18,20-24,27-33,35-38H,8H2,1-2H3
InChI_3D	1S/C28H32O16/c1-9(29)24-21(36)23(38)27(43-24)40-8-16-18(33)20(35)22(37)28(42-16)44-26-19(34)17-13(32)6-11(30)7-15(17)41-25(26)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18,20-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18+,20+,21-,22+,23-,24+,27+,28-/m0/s1
AuxInfo	1/0/N:25,26,1,2,3,5,4,27,28,6,11,9,12,10,8,21,7,17,14,16,18,19,20,22,13,15,24,23,41,34,33,35,37,29,36,38,39,40,42,44,30,31,32,43/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;;s16;s18;s17;s18;s19;s20;;;s21;s22s25;d14;s8s13;s21s23;s22s24;s9;s11;s12;s16;s17;s18;s19;s20;s28;s10s26;s15s23;s24s27;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;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;5.2766,-3.5934,0;6.263,-3.4291,0;9.9659,-3.9251,0;4.6366,-2.8249,0;10.1491,-2.9405,0;6.613,-2.4868,0;8.9741,-4.0523,0;4.9866,-1.8826,0;9.2704,-2.4598,0;9.6124,-6.7272,0;6.0895,4.5077,0;7.752,-1.1582,0;9.3803,-5.7545,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;8.5409,-3.1505,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;11.7102,-4.0653,0;3.7734,-2.3201,0;10.8226,-1.3253,0;8.4076,-5.9866,0;5.2216,4.011,0;4.9893,-.8827,0;8.5112,-1.809,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;9.9777,-4.425,0;4.3134,-3.2064,0;10.6283,-3.0833,0;7.0439,-2.7405,0;8.5028,-4.2195,0;4.4946,-1.7935,0;9.5547,-2.0485,0;9.1261,-6.8432,0;10.0988,-6.6111,0;9.7285,-7.2135,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;8.0774,-.7786,0;7.3724,-.8328,0;9.8666,-5.6384,0;7.3841,2.7412,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;11.9248,-4.5169,0;3.339,-2.5676,0;11.3185,-1.2612,0;8.0639,-5.6235,0;
Duplicates	ChEBI191975_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191975_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191975_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191975_s0.sdf