CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191048 (104907)

Formula C₂₇H₃₀O₁₇

MW 626.52

InChIKey VMOKZQAQPBUNRW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 17

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -3.52

logP -3.0658

PSA 289.66

MR 142.279

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -639.67622

PM7_Total_Energy_ev -8739.56926

PM7_Electronic_Energy_ev -88486.84002

PM7_Dipole_Debye 6.07465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev -1.45

PM7_COSMO_Area_square_ang 504.94

PM7_COSMO_Volue_cubic_ang 652.67

PM7_Electron_Affinity_ev 1.45

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 8.19

PM7_Global_Hardness_ev 4.095

PM7_Global_Softness_ev 0.2442002442002442

PM7_Chemical_Potential_ev -5.545

PM7_Electronigativity_ev 5.545

PM7_Back_Donation_Energy_ev -1.02375

PM7_Electrophilicity_ev 3.7542155067155067

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

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

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2

InChI_3D 1S/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2/t12-,13-,15-,16-,18+,19+,20-,21-,26+,27+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,26,27,6,9,10,11,22,23,7,18,19,14,16,17,20,21,13,12,8,15,24,25,41,42,32,33,34,37,38,28,35,36,39,40,30,31,29,43,44/E:(1,2)(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d14;s8s13;s22s24;s23s25;s9;s10;s11;s16;s17;s18;s19;s20;s21;s26;s27;s12s24;s15s25;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;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;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.3326,4.1231,0;5.2766,-3.5934,0;-.6953,4.8937,0;6.263,-3.4291,0;-.9892,3.1838,0;4.6366,-2.8249,0;.2954,4.7234,0;6.613,-2.4868,0;.0014,3.0135,0;4.9866,-1.8826,0;2.0163,5.0415,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6488,3.7824,0;5.9766,-1.7088,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.8452,3.243,0;3.7561,-4.4598,0;-2.2162,5.7593,0;6.248,-5.179,0;-1.9736,3.0078,0;3.7734,-2.3201,0;2.9996,5.2232,0;8.4028,-.3989,0;.8676,2.5138,0;4.9893,-.8827,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;-1.656,4.5044,0;5.444,-4.0645,0;-.5267,5.3645,0;6.7547,-3.5197,0;-.9876,2.6838,0;4.3134,-3.2064,0;.2923,5.2234,0;7.0439,-2.7405,0;-.1685,2.5433,0;4.4946,-1.7935,0;1.9254,5.5331,0;2.1071,4.5498,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.2998,1.2518,0;-3.279,3.4916,0;3.7533,-4.9598,0;-2.2193,6.2593,0;6.6789,-5.4327,0;-2.1435,2.5376,0;3.339,-2.5676,0;3.1668,5.6944,0;8.8943,-.491,0;

Duplicates ChEBI191048

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191048.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191048.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191048.sdf

Formula	C₂₇H₃₀O₁₇
MW	626.52
InChIKey	VMOKZQAQPBUNRW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	17
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-3.52
logP	-3.0658
PSA	289.66
MR	142.279
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-639.67622
PM7_Total_Energy_ev	-8739.56926
PM7_Electronic_Energy_ev	-88486.84002
PM7_Dipole_Debye	6.07465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	-1.45
PM7_COSMO_Area_square_ang	504.94
PM7_COSMO_Volue_cubic_ang	652.67
PM7_Electron_Affinity_ev	1.45
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	8.19
PM7_Global_Hardness_ev	4.095
PM7_Global_Softness_ev	0.2442002442002442
PM7_Chemical_Potential_ev	-5.545
PM7_Electronigativity_ev	5.545
PM7_Back_Donation_Energy_ev	-1.02375
PM7_Electrophilicity_ev	3.7542155067155067
OPENEYE_Name	5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-bis[[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2
InChI_3D	1S/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2/t12-,13-,15-,16-,18+,19+,20-,21-,26+,27+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,26,27,6,9,10,11,22,23,7,18,19,14,16,17,20,21,13,12,8,15,24,25,41,42,32,33,34,37,38,28,35,36,39,40,30,31,29,43,44/E:(1,2)(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d14;s8s13;s22s24;s23s25;s9;s10;s11;s16;s17;s18;s19;s20;s21;s26;s27;s12s24;s15s25;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;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;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.3326,4.1231,0;5.2766,-3.5934,0;-.6953,4.8937,0;6.263,-3.4291,0;-.9892,3.1838,0;4.6366,-2.8249,0;.2954,4.7234,0;6.613,-2.4868,0;.0014,3.0135,0;4.9866,-1.8826,0;2.0163,5.0415,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6488,3.7824,0;5.9766,-1.7088,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.8452,3.243,0;3.7561,-4.4598,0;-2.2162,5.7593,0;6.248,-5.179,0;-1.9736,3.0078,0;3.7734,-2.3201,0;2.9996,5.2232,0;8.4028,-.3989,0;.8676,2.5138,0;4.9893,-.8827,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;-1.656,4.5044,0;5.444,-4.0645,0;-.5267,5.3645,0;6.7547,-3.5197,0;-.9876,2.6838,0;4.3134,-3.2064,0;.2923,5.2234,0;7.0439,-2.7405,0;-.1685,2.5433,0;4.4946,-1.7935,0;1.9254,5.5331,0;2.1071,4.5498,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.2998,1.2518,0;-3.279,3.4916,0;3.7533,-4.9598,0;-2.2193,6.2593,0;6.6789,-5.4327,0;-2.1435,2.5376,0;3.339,-2.5676,0;3.1668,5.6944,0;8.8943,-.491,0;
Duplicates	ChEBI191048
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191048.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191048.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191048.sdf