CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184553_s0 (99253)

Formula C₃₀H₃₀O₂₀

MW 710.55

InChIKey PSWPFYAJNBNDAX-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 20

HB_Donor 10

HB_Acceptor 14

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -3.53

logP -2.8681

PSA 329.87

MR 157.034

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -771.65442

PM7_Total_Energy_ev -9995.12579

PM7_Electronic_Energy_ev -102355.24312

PM7_Dipole_Debye 3.74567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 576.69

PM7_COSMO_Volue_cubic_ang 733.37

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -5.1575

PM7_Electronigativity_ev 5.1575

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 3.2113734456114935

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[3-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

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

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

InChI 1/C30H30O20/c31-10-3-1-9(2-4-10)25-26(19(37)17-12(33)5-11(32)6-13(17)46-25)49-29-23(41)20(38)18(36)14(47-29)8-45-15(34)7-16(35)48-30-24(42)21(39)22(40)27(50-30)28(43)44/h1-6,14,18,20-24,27,29-33,36,38-42H,7-8H2,(H,43,44)/f/h43H

InChI_3D 1S/C30H30O20/c31-10-3-1-9(2-4-10)25-26(19(37)17-12(33)5-11(32)6-13(17)46-25)49-29-23(41)20(38)18(36)14(47-29)8-45-15(34)7-16(35)48-30-24(42)21(39)22(40)27(50-30)28(43)44/h1-6,14,18,20-24,27,29-33,36,38-42H,7-8H2,(H,43,44)/t14-,18-,20+,21+,22-,23+,24+,27-,29+,30+/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,5,29,30,7,10,11,12,9,26,18,17,8,23,14,22,21,20,25,24,13,15,19,16,28,27,38,39,40,34,33,45,31,44,43,42,47,46,32,41,50,35,37,49,48,36/E:(1,2)(3,4)(43,44)/F:1,2,3,4,6,5,29,30,7,10,11,12,9,26,18,17,8,23,14,22,21,20,25,24,13,15,19,16,28,27,38,39,40,34,33,45,31,44,43,42,47,46,41,32,50,35,37,49,48,36/E:(1,2)(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s16;s19;s20;;s22;s21;s22;s23;s24;s25;s17s18;s26;d14;d16;d17;d18;s9s13;s19s27;s26s28;s10;s11;s12;s16;s20;s21;s22;s23;s24;s25;s15s28;s17s27;s18s30;s1;s2;s3;s4;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;/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;10.9041,4.6797,0;10.6874,.9355,0;9.3857,-.583,0;11.4755,3.0256,0;12.3532,3.5156,0;13.2104,3.0006,0;5.2766,-3.5934,0;6.263,-3.4291,0;13.1989,2.0006,0;4.6366,-2.8249,0;6.613,-2.4868,0;12.3211,1.5107,0;4.9866,-1.8826,0;10.0366,.1763,0;7.752,-1.1582,0;2.5998,-1.5032,0;9.9222,4.8695,0;10.3553,1.8787,0;9.7178,-1.5262,0;2.6052,1.5109,0;11.455,2.0207,0;5.9766,-1.7088,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;11.5594,5.4351,0;13.4999,4.8375,0;14.9296,2.6735,0;3.7561,-4.4598,0;6.248,-5.179,0;13.7751,.3482,0;3.7734,-2.3201,0;4.9893,-.8827,0;11.6703,.7515,0;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;10.9816,2.9479,0;12.0378,3.9035,0;13.3887,3.4677,0;5.444,-4.0645,0;6.7547,-3.5197,0;13.6923,2.0813,0;4.3134,-3.2064,0;7.0439,-2.7405,0;12.6377,1.1237,0;4.4946,-1.7935,0;9.6569,.5017,0;10.4162,-.1492,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;11.3961,5.9077,0;13.3366,5.3101,0;15.2561,3.0521,0;3.7533,-4.9598,0;6.6789,-5.4327,0;14.2663,.2548,0;3.339,-2.5676,0;

Duplicates ChEBI184553_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184553_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184553_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184553_s0.sdf

Formula	C₃₀H₃₀O₂₀
MW	710.55
InChIKey	PSWPFYAJNBNDAX-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	20
HB_Donor	10
HB_Acceptor	14
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-3.53
logP	-2.8681
PSA	329.87
MR	157.034
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-771.65442
PM7_Total_Energy_ev	-9995.12579
PM7_Electronic_Energy_ev	-102355.24312
PM7_Dipole_Debye	3.74567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	576.69
PM7_COSMO_Volue_cubic_ang	733.37
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-5.1575
PM7_Electronigativity_ev	5.1575
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	3.2113734456114935
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[3-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O)O)O
Canonical_SMILES	O=C(CC(=O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C30H30O20/c31-10-3-1-9(2-4-10)25-26(19(37)17-12(33)5-11(32)6-13(17)46-25)49-29-23(41)20(38)18(36)14(47-29)8-45-15(34)7-16(35)48-30-24(42)21(39)22(40)27(50-30)28(43)44/h1-6,14,18,20-24,27,29-33,36,38-42H,7-8H2,(H,43,44)/f/h43H
InChI_3D	1S/C30H30O20/c31-10-3-1-9(2-4-10)25-26(19(37)17-12(33)5-11(32)6-13(17)46-25)49-29-23(41)20(38)18(36)14(47-29)8-45-15(34)7-16(35)48-30-24(42)21(39)22(40)27(50-30)28(43)44/h1-6,14,18,20-24,27,29-33,36,38-42H,7-8H2,(H,43,44)/t14-,18-,20+,21+,22-,23+,24+,27-,29+,30+/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,5,29,30,7,10,11,12,9,26,18,17,8,23,14,22,21,20,25,24,13,15,19,16,28,27,38,39,40,34,33,45,31,44,43,42,47,46,32,41,50,35,37,49,48,36/E:(1,2)(3,4)(43,44)/F:1,2,3,4,6,5,29,30,7,10,11,12,9,26,18,17,8,23,14,22,21,20,25,24,13,15,19,16,28,27,38,39,40,34,33,45,31,44,43,42,47,46,41,32,50,35,37,49,48,36/E:(1,2)(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s16;s19;s20;;s22;s21;s22;s23;s24;s25;s17s18;s26;d14;d16;d17;d18;s9s13;s19s27;s26s28;s10;s11;s12;s16;s20;s21;s22;s23;s24;s25;s15s28;s17s27;s18s30;s1;s2;s3;s4;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;/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;10.9041,4.6797,0;10.6874,.9355,0;9.3857,-.583,0;11.4755,3.0256,0;12.3532,3.5156,0;13.2104,3.0006,0;5.2766,-3.5934,0;6.263,-3.4291,0;13.1989,2.0006,0;4.6366,-2.8249,0;6.613,-2.4868,0;12.3211,1.5107,0;4.9866,-1.8826,0;10.0366,.1763,0;7.752,-1.1582,0;2.5998,-1.5032,0;9.9222,4.8695,0;10.3553,1.8787,0;9.7178,-1.5262,0;2.6052,1.5109,0;11.455,2.0207,0;5.9766,-1.7088,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;11.5594,5.4351,0;13.4999,4.8375,0;14.9296,2.6735,0;3.7561,-4.4598,0;6.248,-5.179,0;13.7751,.3482,0;3.7734,-2.3201,0;4.9893,-.8827,0;11.6703,.7515,0;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;10.9816,2.9479,0;12.0378,3.9035,0;13.3887,3.4677,0;5.444,-4.0645,0;6.7547,-3.5197,0;13.6923,2.0813,0;4.3134,-3.2064,0;7.0439,-2.7405,0;12.6377,1.1237,0;4.4946,-1.7935,0;9.6569,.5017,0;10.4162,-.1492,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;11.3961,5.9077,0;13.3366,5.3101,0;15.2561,3.0521,0;3.7533,-4.9598,0;6.6789,-5.4327,0;14.2663,.2548,0;3.339,-2.5676,0;
Duplicates	ChEBI184553_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184553_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184553_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184553_s0.sdf