CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191841_s0 (105585)

Formula C₂₇H₃₀O₁₆

MW 610.52

InChIKey HYFIMZNIMKDHBU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.8

logP -1.6453

PSA 280.43

MR 141.876

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -618.13693

PM7_Total_Energy_ev -8445.16506

PM7_Electronic_Energy_ev -88749.64514

PM7_Dipole_Debye 3.04718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 479.29

PM7_COSMO_Volue_cubic_ang 652.19

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -5.1885

PM7_Electronigativity_ev 5.1885

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 3.4350557930330483

OPENEYE_Name 8-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)O

InChI 1/C27H30O16/c1-7-16(33)19(36)22(39)27(40-7)43-26-20(37)17(34)13(6-28)41-25(26)15-12(32)5-11(31)14-18(35)21(38)23(42-24(14)15)8-2-3-9(29)10(30)4-8/h2-5,7,13,16-17,19-20,22,25-34,36-39H,6H2,1H3

InChI_3D 1S/C27H30O16/c1-7-16(33)19(36)22(39)27(40-7)43-26-20(37)17(34)13(6-28)41-25(26)15-12(32)5-11(31)14-18(35)21(38)23(42-24(14)15)8-2-3-9(29)10(30)4-8/h2-5,7,13,16-17,19-20,22,25-34,36-39H,6H2,1H3/t7-,13+,16-,17-,19-,20-,22-,25-,26+,27+/m0/s1

AuxInfo 1/0/N:26,1,2,3,4,27,23,5,9,10,11,12,24,6,7,21,20,14,19,18,15,22,13,8,16,17,25,42,32,33,34,35,40,39,28,38,37,36,41,31,30,29,43/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;s5;s6;d13s14;s7;s16;s17;;s18;s19;s19;s21;s20;s22;s23;s24;d14;s8s13;s16s24;s23s25;s9;s10;s11;s12;s15;s18;s19;s20;s21;s22;s27;s17s25;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8674,3.2638,0;-.1221,3.087,0;-.7645,3.8534,0;-3.8364,.6005,0;-.4274,4.7949,0;-3.1985,-.1697,0;-3.4937,1.54,0;-2.208,.0013,0;.5621,4.9717,0;-2.5032,1.711,0;-2.2176,-1.7486,0;2.0722,5.8562,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.2145,4.2071,0;-1.8553,.9426,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;-2.2829,4.7234,0;-5.3496,1.4794,0;-.4331,6.5449,0;-4.7188,-1.0364,0;-3.4892,3.29,0;2.9351,6.3616,0;-1.6373,2.2114,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;1.3596,3.1762,0;.0495,2.6173,0;-1.0854,3.4699,0;-4.1595,.2189,0;-.9201,4.8796,0;-3.0296,-.6403,0;-3.986,1.6276,0;-1.7162,-.0892,0;.3891,5.4408,0;-2.6734,2.1812,0;-2.7176,-1.7459,0;-1.7176,-1.7514,0;-2.2204,-2.2486,0;2.3249,5.4248,0;1.8195,6.2876,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-.869,2.0031,0;4.3394,-1.0059,0;-2.7151,4.472,0;-5.7833,1.2305,0;-.867,6.7935,0;-4.7216,-1.5364,0;-3.9216,3.5411,0;3.3696,6.1143,0;

Duplicates ChEBI191841_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191841_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191841_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191841_s0.sdf

Formula	C₂₇H₃₀O₁₆
MW	610.52
InChIKey	HYFIMZNIMKDHBU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.8
logP	-1.6453
PSA	280.43
MR	141.876
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-618.13693
PM7_Total_Energy_ev	-8445.16506
PM7_Electronic_Energy_ev	-88749.64514
PM7_Dipole_Debye	3.04718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	479.29
PM7_COSMO_Volue_cubic_ang	652.19
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-5.1885
PM7_Electronigativity_ev	5.1885
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	3.4350557930330483
OPENEYE_Name	8-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)O
InChI	1/C27H30O16/c1-7-16(33)19(36)22(39)27(40-7)43-26-20(37)17(34)13(6-28)41-25(26)15-12(32)5-11(31)14-18(35)21(38)23(42-24(14)15)8-2-3-9(29)10(30)4-8/h2-5,7,13,16-17,19-20,22,25-34,36-39H,6H2,1H3
InChI_3D	1S/C27H30O16/c1-7-16(33)19(36)22(39)27(40-7)43-26-20(37)17(34)13(6-28)41-25(26)15-12(32)5-11(31)14-18(35)21(38)23(42-24(14)15)8-2-3-9(29)10(30)4-8/h2-5,7,13,16-17,19-20,22,25-34,36-39H,6H2,1H3/t7-,13+,16-,17-,19-,20-,22-,25-,26+,27+/m0/s1
AuxInfo	1/0/N:26,1,2,3,4,27,23,5,9,10,11,12,24,6,7,21,20,14,19,18,15,22,13,8,16,17,25,42,32,33,34,35,40,39,28,38,37,36,41,31,30,29,43/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;s5;s6;d13s14;s7;s16;s17;;s18;s19;s19;s21;s20;s22;s23;s24;d14;s8s13;s16s24;s23s25;s9;s10;s11;s12;s15;s18;s19;s20;s21;s22;s27;s17s25;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8674,3.2638,0;-.1221,3.087,0;-.7645,3.8534,0;-3.8364,.6005,0;-.4274,4.7949,0;-3.1985,-.1697,0;-3.4937,1.54,0;-2.208,.0013,0;.5621,4.9717,0;-2.5032,1.711,0;-2.2176,-1.7486,0;2.0722,5.8562,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.2145,4.2071,0;-1.8553,.9426,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;-2.2829,4.7234,0;-5.3496,1.4794,0;-.4331,6.5449,0;-4.7188,-1.0364,0;-3.4892,3.29,0;2.9351,6.3616,0;-1.6373,2.2114,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;1.3596,3.1762,0;.0495,2.6173,0;-1.0854,3.4699,0;-4.1595,.2189,0;-.9201,4.8796,0;-3.0296,-.6403,0;-3.986,1.6276,0;-1.7162,-.0892,0;.3891,5.4408,0;-2.6734,2.1812,0;-2.7176,-1.7459,0;-1.7176,-1.7514,0;-2.2204,-2.2486,0;2.3249,5.4248,0;1.8195,6.2876,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-.869,2.0031,0;4.3394,-1.0059,0;-2.7151,4.472,0;-5.7833,1.2305,0;-.867,6.7935,0;-4.7216,-1.5364,0;-3.9216,3.5411,0;3.3696,6.1143,0;
Duplicates	ChEBI191841_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191841_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191841_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191841_s0.sdf