CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192046_s0 (105738)

Formula C₂₉H₃₂O₁₆

MW 636.56

InChIKey GMYLPJSOUAYAGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.66

logP -1.173

PSA 255.27

MR 148.832

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -609.77988

PM7_Total_Energy_ev -8717.86502

PM7_Electronic_Energy_ev -87343.00571

PM7_Dipole_Debye 6.94557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 533.03

PM7_COSMO_Volue_cubic_ang 678.25

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 8.455

PM7_Global_Hardness_ev 4.2275

PM7_Global_Softness_ev 0.23654642223536368

PM7_Chemical_Potential_ev -5.1935

PM7_Electronigativity_ev 5.1935

PM7_Back_Donation_Energy_ev -1.056875

PM7_Electrophilicity_ev 3.1901173565937313

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O)O

Canonical_SMILES CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3

InChI_3D 1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3/t10-,17+,19-,20+,22-,23-,24-,25-,28+,29-/m0/s1

AuxInfo 1/0/N:28,27,1,2,3,4,6,5,29,23,16,7,10,11,12,9,24,8,19,20,14,17,18,21,22,13,15,25,26,31,35,36,39,40,30,37,38,41,42,45,33,43,32,34,44/E:(3,4)(5,6)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s17;s18;s17;s18;s19;s20;s21;s22;s16;s23;s24;d14;d16;s9s13;s23s25;s24s26;s10;s12;s17;s18;s19;s20;s21;s22;s11s25;s15s26;s16s29;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.3857,-.583,0;-4.009,.7688,0;5.2766,-3.5934,0;-4.3602,1.7051,0;6.263,-3.4291,0;-3.0235,.5991,0;4.6366,-2.8249,0;-3.7195,2.4796,0;6.613,-2.4868,0;-2.3827,1.3736,0;4.9866,-1.8826,0;10.0366,.1763,0;-3.1388,4.1304,0;7.752,-1.1582,0;2.5998,-1.5032,0;9.7178,-1.5262,0;2.6052,1.5109,0;-2.7274,2.3177,0;5.9766,-1.7088,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.9986,-.9812,0;3.7561,-4.4598,0;-5.868,.8167,0;6.248,-5.179,0;-1.5027,-.2669,0;3.7734,-2.3201,0;-1.5182,1.8762,0;4.9893,-.8827,0;8.4028,-.3989,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;-4.5007,.678,0;5.444,-4.0645,0;-4.6847,2.0855,0;6.7547,-3.5197,0;-3.1921,.1284,0;4.3134,-3.2064,0;-4.1547,2.7257,0;7.0439,-2.7405,0;-2.0594,.9921,0;4.4946,-1.7935,0;10.4162,-.1492,0;9.6569,.5017,0;10.362,.5559,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9563,3.5005,0;1.3004,-1.748,0;-4.4301,-1.2338,0;3.7533,-4.9598,0;-6.3032,1.0628,0;6.6789,-5.4327,0;-1.4997,-.7669,0;3.339,-2.5676,0;

Duplicates ChEBI192046_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192046_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192046_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192046_s0.sdf

Formula	C₂₉H₃₂O₁₆
MW	636.56
InChIKey	GMYLPJSOUAYAGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.66
logP	-1.173
PSA	255.27
MR	148.832
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-609.77988
PM7_Total_Energy_ev	-8717.86502
PM7_Electronic_Energy_ev	-87343.00571
PM7_Dipole_Debye	6.94557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	533.03
PM7_COSMO_Volue_cubic_ang	678.25
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	8.455
PM7_Global_Hardness_ev	4.2275
PM7_Global_Softness_ev	0.23654642223536368
PM7_Chemical_Potential_ev	-5.1935
PM7_Electronigativity_ev	5.1935
PM7_Back_Donation_Energy_ev	-1.056875
PM7_Electrophilicity_ev	3.1901173565937313
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O)O
Canonical_SMILES	CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3
InChI_3D	1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3/t10-,17+,19-,20+,22-,23-,24-,25-,28+,29-/m0/s1
AuxInfo	1/0/N:28,27,1,2,3,4,6,5,29,23,16,7,10,11,12,9,24,8,19,20,14,17,18,21,22,13,15,25,26,31,35,36,39,40,30,37,38,41,42,45,33,43,32,34,44/E:(3,4)(5,6)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s17;s18;s17;s18;s19;s20;s21;s22;s16;s23;s24;d14;d16;s9s13;s23s25;s24s26;s10;s12;s17;s18;s19;s20;s21;s22;s11s25;s15s26;s16s29;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.3857,-.583,0;-4.009,.7688,0;5.2766,-3.5934,0;-4.3602,1.7051,0;6.263,-3.4291,0;-3.0235,.5991,0;4.6366,-2.8249,0;-3.7195,2.4796,0;6.613,-2.4868,0;-2.3827,1.3736,0;4.9866,-1.8826,0;10.0366,.1763,0;-3.1388,4.1304,0;7.752,-1.1582,0;2.5998,-1.5032,0;9.7178,-1.5262,0;2.6052,1.5109,0;-2.7274,2.3177,0;5.9766,-1.7088,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.9986,-.9812,0;3.7561,-4.4598,0;-5.868,.8167,0;6.248,-5.179,0;-1.5027,-.2669,0;3.7734,-2.3201,0;-1.5182,1.8762,0;4.9893,-.8827,0;8.4028,-.3989,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;-4.5007,.678,0;5.444,-4.0645,0;-4.6847,2.0855,0;6.7547,-3.5197,0;-3.1921,.1284,0;4.3134,-3.2064,0;-4.1547,2.7257,0;7.0439,-2.7405,0;-2.0594,.9921,0;4.4946,-1.7935,0;10.4162,-.1492,0;9.6569,.5017,0;10.362,.5559,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9563,3.5005,0;1.3004,-1.748,0;-4.4301,-1.2338,0;3.7533,-4.9598,0;-6.3032,1.0628,0;6.6789,-5.4327,0;-1.4997,-.7669,0;3.339,-2.5676,0;
Duplicates	ChEBI192046_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192046_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192046_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192046_s0.sdf