CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5270 (2223)

Formula C₃₀H₂₆O₁₄

MW 610.53

InChIKey RTEDIEITOBJPNI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 14

HB_Donor 12

HB_Acceptor 12

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -2.83

logP 2.4062

PSA 261.22

MR 150.759

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -502.62533

PM7_Total_Energy_ev -8169.09129

PM7_Electronic_Energy_ev -85698.83312

PM7_Dipole_Debye 9.76769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 471.34

PM7_COSMO_Volue_cubic_ang 649

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 2.5393990870959784

OPENEYE_Name (2~{R},3~{S},4~{S})-2-(3,4,5-trihydroxyphenyl)-4-[(2~{R},3~{R})-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-8-yl]chromane-3,5,7-triol

SMILES c1c(cc(c(c1O)O)O)C2C(Cc3c(c(c(cc3O)O)C4c5c(cc(cc5O)O)OC(C4O)c6cc(c(c(c6)O)O)O)O2)O

Canonical_SMILES Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O

InChI 1/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2

InChI_3D 1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28-,29-/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,25,7,8,9,19,10,20,21,22,15,16,17,18,29,13,11,12,26,23,24,30,27,28,14,37,38,39,40,33,34,35,36,43,41,42,44,31,32/E:(1,2)(3,4)(16,17)(18,19)(35,36)(37,38)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;;;;d5s11;d10s12;s1;d2;s3;d4;s5d6;d7s10;s6d11;s7d12;d15s16;d17s18;s10;s11s12;s8;s9;s25s27;s26s28;s13s28;s14s27;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s30;s1;s2;s3;s4;s5;s6;s7;s25;s25;s26;s27;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-.0637,-5.0732,0;1.2644,-6.1895,0;4.8077,2.1103,0;3.179,2.7081,0;.868,1.5138,0;;5.3595,-2.4537,0;.9205,-5.2505,0;3.8219,1.9422,0;4.0272,-3.5667,0;1.736,-.0012,0;3.7232,-1.8474,0;1.7374,1.0057,0;3.3811,-2.7945,0;-.7105,-5.8426,0;.6177,-6.959,0;5.1541,3.054,0;3.5253,3.6518,0;0,1.0057,0;5.0119,-3.392,0;.868,-.4978,0;4.7152,-1.6815,0;-.3731,-6.7895,0;4.5146,3.8295,0;3.6834,-4.5073,0;2.6026,-.5032,0;2.0465,-3.9109,0;3.4774,1.0034,0;2.6926,-4.6833,0;3.4761,-.0036,0;2.6052,1.5109,0;2.3911,-2.9625,0;-1.6946,-5.6653,0;.9617,-7.898,0;6.1398,3.2221,0;2.8823,4.4176,0;-.8675,1.5031,0;5.6529,-4.1595,0;.8675,-1.4978,0;5.0627,-.7438,0;-1.0165,-7.555,0;4.8591,4.7683,0;3.2916,-6.3276,0;5.2002,.2965,0;-.2336,-4.6029,0;1.7569,-6.2761,0;5.1275,1.726,0;2.6865,2.6219,0;.8678,2.0138,0;-.4327,-.2506,0;5.8522,-2.369,0;3.6836,-5.0073,0;4.1757,-4.5944,0;2.2803,-.8855,0;1.6135,-3.6608,0;3.9696,.9156,0;2.2594,-4.933,0;3.6456,-.474,0;-1.8638,-5.1948,0;.6411,-8.2817,0;6.4591,2.8372,0;3.0532,4.8875,0;-1.2998,1.2518,0;5.4808,-4.629,0;.4343,-1.7476,0;5.5556,-.6598,0;-1.5088,-7.4677,0;5.3518,4.8538,0;3.7841,-6.4143,0;5.3722,.7659,0;

Duplicates ChEBI5270

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5270.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5270.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5270.sdf

Formula	C₃₀H₂₆O₁₄
MW	610.53
InChIKey	RTEDIEITOBJPNI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	14
HB_Donor	12
HB_Acceptor	12
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-2.83
logP	2.4062
PSA	261.22
MR	150.759
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-502.62533
PM7_Total_Energy_ev	-8169.09129
PM7_Electronic_Energy_ev	-85698.83312
PM7_Dipole_Debye	9.76769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	471.34
PM7_COSMO_Volue_cubic_ang	649
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	2.5393990870959784
OPENEYE_Name	(2~{R},3~{S},4~{S})-2-(3,4,5-trihydroxyphenyl)-4-[(2~{R},3~{R})-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-8-yl]chromane-3,5,7-triol
SMILES	c1c(cc(c(c1O)O)O)C2C(Cc3c(c(c(cc3O)O)C4c5c(cc(cc5O)O)OC(C4O)c6cc(c(c(c6)O)O)O)O2)O
Canonical_SMILES	Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O
InChI	1/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2
InChI_3D	1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28-,29-/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,25,7,8,9,19,10,20,21,22,15,16,17,18,29,13,11,12,26,23,24,30,27,28,14,37,38,39,40,33,34,35,36,43,41,42,44,31,32/E:(1,2)(3,4)(16,17)(18,19)(35,36)(37,38)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;;;;d5s11;d10s12;s1;d2;s3;d4;s5d6;d7s10;s6d11;s7d12;d15s16;d17s18;s10;s11s12;s8;s9;s25s27;s26s28;s13s28;s14s27;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s30;s1;s2;s3;s4;s5;s6;s7;s25;s25;s26;s27;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-.0637,-5.0732,0;1.2644,-6.1895,0;4.8077,2.1103,0;3.179,2.7081,0;.868,1.5138,0;;5.3595,-2.4537,0;.9205,-5.2505,0;3.8219,1.9422,0;4.0272,-3.5667,0;1.736,-.0012,0;3.7232,-1.8474,0;1.7374,1.0057,0;3.3811,-2.7945,0;-.7105,-5.8426,0;.6177,-6.959,0;5.1541,3.054,0;3.5253,3.6518,0;0,1.0057,0;5.0119,-3.392,0;.868,-.4978,0;4.7152,-1.6815,0;-.3731,-6.7895,0;4.5146,3.8295,0;3.6834,-4.5073,0;2.6026,-.5032,0;2.0465,-3.9109,0;3.4774,1.0034,0;2.6926,-4.6833,0;3.4761,-.0036,0;2.6052,1.5109,0;2.3911,-2.9625,0;-1.6946,-5.6653,0;.9617,-7.898,0;6.1398,3.2221,0;2.8823,4.4176,0;-.8675,1.5031,0;5.6529,-4.1595,0;.8675,-1.4978,0;5.0627,-.7438,0;-1.0165,-7.555,0;4.8591,4.7683,0;3.2916,-6.3276,0;5.2002,.2965,0;-.2336,-4.6029,0;1.7569,-6.2761,0;5.1275,1.726,0;2.6865,2.6219,0;.8678,2.0138,0;-.4327,-.2506,0;5.8522,-2.369,0;3.6836,-5.0073,0;4.1757,-4.5944,0;2.2803,-.8855,0;1.6135,-3.6608,0;3.9696,.9156,0;2.2594,-4.933,0;3.6456,-.474,0;-1.8638,-5.1948,0;.6411,-8.2817,0;6.4591,2.8372,0;3.0532,4.8875,0;-1.2998,1.2518,0;5.4808,-4.629,0;.4343,-1.7476,0;5.5556,-.6598,0;-1.5088,-7.4677,0;5.3518,4.8538,0;3.7841,-6.4143,0;5.3722,.7659,0;
Duplicates	ChEBI5270
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5270.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5270.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5270.sdf