CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191721_s0 (105482)

Formula C₂₈H₃₂O₁₆

MW 624.55

InChIKey GVBDKXQDCPGLFU-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 -1.7352

PSA 258.43

MR 145.587

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -602.24411

PM7_Total_Energy_ev -8594.05054

PM7_Electronic_Energy_ev -90188.52115

PM7_Dipole_Debye 7.36014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.49

PM7_LUMO_Energy_ev -1.279

PM7_COSMO_Area_square_ang 501.46

PM7_COSMO_Volue_cubic_ang 674.21

PM7_Electron_Affinity_ev 1.279

PM7_Ionization_Energy_ev 9.49

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -5.3845

PM7_Electronigativity_ev 5.3845

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 3.5309755510900014

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)O)OC)OC5C(C(C(C(O5)C)O)O)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]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O

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

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

AuxInfo 1/0/N:26,27,1,2,3,5,4,28,22,6,11,12,9,10,8,23,7,18,19,14,16,17,20,21,13,15,24,25,41,33,34,37,38,29,35,36,39,40,43,31,30,42,32,44/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;s11;s12;s16;s17;s18;s19;s20;s21;s28;s9s24;s10s27;s15s25;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;10.0864,1.4981,0;5.2766,-3.5934,0;10.4412,2.4331,0;6.263,-3.4291,0;9.1003,1.3321,0;4.6366,-2.8249,0;9.8033,3.21,0;6.613,-2.4868,0;8.4624,2.109,0;4.9866,-1.8826,0;9.475,4.1545,0;6.0895,4.5077,0;7.2639,-1.7276,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.8107,3.0518,0;5.9766,-1.7088,0;-.8675,1.5031,0;.8675,-1.4978,0;10.0694,-.2518,0;3.7561,-4.4598,0;11.9456,1.539,0;6.248,-5.179,0;7.5763,.4718,0;3.7734,-2.3201,0;7.9147,-.9684,0;6.9528,2.9942,0;5.2216,4.011,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;10.5778,1.4055,0;5.444,-4.0645,0;10.767,2.8123,0;6.7547,-3.5197,0;9.2672,.8608,0;4.3134,-3.2064,0;10.2394,3.4545,0;7.0439,-2.7405,0;8.1377,1.7288,0;4.4946,-1.7935,0;9.9473,4.3187,0;9.0027,3.9904,0;9.3109,4.6268,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;7.6435,-2.053,0;6.8842,-1.4022,0;-1.2998,1.2518,0;1.3004,-1.748,0;10.5,-.506,0;3.7533,-4.9598,0;12.3817,1.7836,0;6.6789,-5.4327,0;7.5714,-.0281,0;3.339,-2.5676,0;8.4061,-1.0604,0;

Duplicates ChEBI191721_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191721_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191721_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191721_s0.sdf

Formula	C₂₈H₃₂O₁₆
MW	624.55
InChIKey	GVBDKXQDCPGLFU-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	-1.7352
PSA	258.43
MR	145.587
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-602.24411
PM7_Total_Energy_ev	-8594.05054
PM7_Electronic_Energy_ev	-90188.52115
PM7_Dipole_Debye	7.36014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.49
PM7_LUMO_Energy_ev	-1.279
PM7_COSMO_Area_square_ang	501.46
PM7_COSMO_Volue_cubic_ang	674.21
PM7_Electron_Affinity_ev	1.279
PM7_Ionization_Energy_ev	9.49
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-5.3845
PM7_Electronigativity_ev	5.3845
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	3.5309755510900014
OPENEYE_Name	5,7-dihydroxy-2-[3-methoxy-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phenyl]-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)O)OC)OC5C(C(C(C(O5)C)O)O)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]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)42-13-4-3-10(5-14(13)39-2)25-26(20(34)17-12(31)6-11(30)7-15(17)41-25)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3
InChI_3D	1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)42-13-4-3-10(5-14(13)39-2)25-26(20(34)17-12(31)6-11(30)7-15(17)41-25)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21-,22-,23-,24-,27+,28-/m0/s1
AuxInfo	1/0/N:26,27,1,2,3,5,4,28,22,6,11,12,9,10,8,23,7,18,19,14,16,17,20,21,13,15,24,25,41,33,34,37,38,29,35,36,39,40,43,31,30,42,32,44/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;s11;s12;s16;s17;s18;s19;s20;s21;s28;s9s24;s10s27;s15s25;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;10.0864,1.4981,0;5.2766,-3.5934,0;10.4412,2.4331,0;6.263,-3.4291,0;9.1003,1.3321,0;4.6366,-2.8249,0;9.8033,3.21,0;6.613,-2.4868,0;8.4624,2.109,0;4.9866,-1.8826,0;9.475,4.1545,0;6.0895,4.5077,0;7.2639,-1.7276,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.8107,3.0518,0;5.9766,-1.7088,0;-.8675,1.5031,0;.8675,-1.4978,0;10.0694,-.2518,0;3.7561,-4.4598,0;11.9456,1.539,0;6.248,-5.179,0;7.5763,.4718,0;3.7734,-2.3201,0;7.9147,-.9684,0;6.9528,2.9942,0;5.2216,4.011,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;10.5778,1.4055,0;5.444,-4.0645,0;10.767,2.8123,0;6.7547,-3.5197,0;9.2672,.8608,0;4.3134,-3.2064,0;10.2394,3.4545,0;7.0439,-2.7405,0;8.1377,1.7288,0;4.4946,-1.7935,0;9.9473,4.3187,0;9.0027,3.9904,0;9.3109,4.6268,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;7.6435,-2.053,0;6.8842,-1.4022,0;-1.2998,1.2518,0;1.3004,-1.748,0;10.5,-.506,0;3.7533,-4.9598,0;12.3817,1.7836,0;6.6789,-5.4327,0;7.5714,-.0281,0;3.339,-2.5676,0;8.4061,-1.0604,0;
Duplicates	ChEBI191721_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191721_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191721_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191721_s0.sdf