CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185201_s0 (99858)

Formula C₃₀H₂₆O₁₄

MW 610.53

InChIKey NBAZENYUDPJQIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.34

logP 1.431

PSA 236.81

MR 151.529

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.06836

PM7_Total_Energy_ev -8168.22059

PM7_Electronic_Energy_ev -81738.35814

PM7_Dipole_Debye 4.64913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -1.272

PM7_COSMO_Area_square_ang 502.45

PM7_COSMO_Volue_cubic_ang 666.79

PM7_Electron_Affinity_ev 1.272

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -5.337

PM7_Electronigativity_ev 5.337

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 3.5035140221402212

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)C=Cc5ccc(cc5)O)O)O)O)O)O

Canonical_SMILES O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O

InChI 1/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2

InChI_3D 1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-3+/t21-,24-,26+,27+,30+/m1/s1

AuxInfo 1/0/N:2,3,22,1,5,6,4,23,7,9,8,30,12,10,14,17,15,16,18,13,28,24,11,26,20,25,27,19,21,29,35,38,36,37,39,32,41,31,40,42,44,33,34,43/E:(1,2)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;;s2d3;d8s11;s5d6;s4;s7d15;s8d9;s9d11;s10;s11;d19s20;s12;w22;s23;;s25;s25;s26;s27;s28;d20;d24;s13s19;s28s29;s14;s15;s16;s17;s18;s25;s26;s27;s21s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s23;s25;s26;s27;s28;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;s42;/rC:5.2102,1.0006,0;12.6527,.5646,0;11.3355,1.6938,0;6.0796,1.4948,0;13.3069,1.3278,0;11.9897,2.4569,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;11.6703,.7515,0;1.7374,1.0057,0;12.9787,2.2778,0;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;11.0195,-.0078,0;10.0366,.1763,0;9.3857,-.583,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;9.7178,-1.5262,0;2.6052,1.5109,0;5.9766,-1.7088,0;13.6296,3.037,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;4.9893,-.8827,0;8.4028,-.3989,0;5.2083,.5006,0;12.8181,.0927,0;10.8439,1.7851,0;6.5113,1.2425,0;13.7981,1.2343,0;11.8222,2.9281,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;11.1855,-.4794,0;9.8705,.6479,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;8.1316,-1.4836,0;7.3724,-.8328,0;14.121,2.945,0;7.3841,2.7412,0;5.6556,4.2593,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;

Duplicates ChEBI185201_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185201_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185201_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185201_s0.sdf

Formula	C₃₀H₂₆O₁₄
MW	610.53
InChIKey	NBAZENYUDPJQIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.34
logP	1.431
PSA	236.81
MR	151.529
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.06836
PM7_Total_Energy_ev	-8168.22059
PM7_Electronic_Energy_ev	-81738.35814
PM7_Dipole_Debye	4.64913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-1.272
PM7_COSMO_Area_square_ang	502.45
PM7_COSMO_Volue_cubic_ang	666.79
PM7_Electron_Affinity_ev	1.272
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-5.337
PM7_Electronigativity_ev	5.337
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	3.5035140221402212
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)C=Cc5ccc(cc5)O)O)O)O)O)O
Canonical_SMILES	O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O
InChI	1/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2
InChI_3D	1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-3+/t21-,24-,26+,27+,30+/m1/s1
AuxInfo	1/0/N:2,3,22,1,5,6,4,23,7,9,8,30,12,10,14,17,15,16,18,13,28,24,11,26,20,25,27,19,21,29,35,38,36,37,39,32,41,31,40,42,44,33,34,43/E:(1,2)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;;s2d3;d8s11;s5d6;s4;s7d15;s8d9;s9d11;s10;s11;d19s20;s12;w22;s23;;s25;s25;s26;s27;s28;d20;d24;s13s19;s28s29;s14;s15;s16;s17;s18;s25;s26;s27;s21s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s23;s25;s26;s27;s28;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;s42;/rC:5.2102,1.0006,0;12.6527,.5646,0;11.3355,1.6938,0;6.0796,1.4948,0;13.3069,1.3278,0;11.9897,2.4569,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;11.6703,.7515,0;1.7374,1.0057,0;12.9787,2.2778,0;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;11.0195,-.0078,0;10.0366,.1763,0;9.3857,-.583,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;9.7178,-1.5262,0;2.6052,1.5109,0;5.9766,-1.7088,0;13.6296,3.037,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;4.9893,-.8827,0;8.4028,-.3989,0;5.2083,.5006,0;12.8181,.0927,0;10.8439,1.7851,0;6.5113,1.2425,0;13.7981,1.2343,0;11.8222,2.9281,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;11.1855,-.4794,0;9.8705,.6479,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;8.1316,-1.4836,0;7.3724,-.8328,0;14.121,2.945,0;7.3841,2.7412,0;5.6556,4.2593,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;
Duplicates	ChEBI185201_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185201_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185201_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185201_s0.sdf