CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5570 (2364)

Formula C₃₀H₂₆O₁₀

MW 546.53

InChIKey KTNXYFUXAOFFIX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 0.05

logP 3.5838

PSA 180.3

MR 142.667

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.40361

PM7_Total_Energy_ev -6988.00815

PM7_Electronic_Energy_ev -65031.93256

PM7_Dipole_Debye 3.41798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 500.77

PM7_COSMO_Volue_cubic_ang 601.78

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 2.6557861445783133

OPENEYE_Name (2~{R},3~{S})-6-[(2~{R},3~{S},4~{R})-3,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-yl]-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol

SMILES c1cc(ccc1C2C(C(c3ccc(cc3O2)O)c4c(cc5c(c4O)CC(C(O5)c6ccc(c(c6)O)O)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1Oc2cc(O)ccc2[C@@H]([C@@H]1O)c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O

InChI 1/C30H26O10/c31-15-4-1-13(2-5-15)30-28(38)25(17-7-6-16(32)10-23(17)40-30)26-21(35)12-24-18(27(26)37)11-22(36)29(39-24)14-3-8-19(33)20(34)9-14/h1-10,12,22,25,28-38H,11H2

InChI_3D 1S/C30H26O10/c31-15-4-1-13(2-5-15)30-28(38)25(17-7-6-16(32)10-23(17)40-30)26-21(35)12-24-18(27(26)37)11-22(36)29(39-24)14-3-8-19(33)20(34)9-14/h1-10,12,22,25,28-38H,11H2/t22-,25+,28-,29+,30+/m0/s1

AuxInfo 1/0/N:1,2,3,5,6,8,4,7,9,10,25,11,12,13,19,20,14,15,21,22,23,29,17,18,26,16,24,30,28,27,33,34,35,36,37,39,38,40,32,31/E:(1,2)(4,5)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;;s1d2;s3d9;s4;;;s10d14;d11s15;s5d6;s8d10;s7;s9d21;s11d16;d15s16;s15;s14s16;s12;s13;s25s28;s26s27;s17s27;s18s28;s19;s20;s21;s22;s23;s24;s29;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s27;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39;s40;/rC:3.179,2.7081,0;4.8077,2.1103,0;5.7801,-5.4868,0;.868,-.4978,0;3.5253,3.6518,0;5.1541,3.054,0;5.7767,-6.4868,0;;7.5152,-5.4877,0;.868,1.5138,0;4.0181,-3.5673,0;3.8219,1.9422,0;6.6449,-4.9847,0;1.736,-.0012,0;5.3539,-2.4428,0;3.7232,-1.8474,0;1.7374,1.0057,0;5.0092,-3.3889,0;4.5146,3.8295,0;0,1.0057,0;6.6469,-6.9898,0;7.5206,-6.4928,0;3.3776,-2.7918,0;4.7094,-1.6782,0;6.3402,-2.2692,0;2.6026,-.5032,0;3.4774,1.0034,0;6.644,-3.9847,0;6.9888,-3.0386,0;3.4761,-.0036,0;2.6052,1.5109,0;5.6505,-4.1615,0;4.8591,4.7683,0;-.8675,1.5031,0;6.6435,-7.9898,0;8.3864,-6.9933,0;2.392,-2.9608,0;5.0526,-.7389,0;8.5048,-3.9128,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;5.3472,-5.2365,0;.8677,-.9978,0;3.2038,4.0347,0;5.6469,3.138,0;5.3432,-6.7359,0;-.4327,-.2506,0;7.9476,-5.2367,0;.8678,2.0138,0;3.8461,-4.0367,0;6.7729,-2.0186,0;6.1689,-1.7994,0;2.2803,-.8855,0;3.9696,.9156,0;7.1364,-4.0714,0;7.3097,-2.6551,0;3.6456,-.474,0;4.5388,5.1521,0;-1.2998,1.2518,0;6.2096,-8.2383,0;8.3861,-7.4933,0;2.0724,-2.5762,0;5.5451,-.6527,0;8.9377,-3.6626,0;5.3722,.7659,0;

Duplicates ChEBI5570

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5570.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5570.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5570.sdf

Formula	C₃₀H₂₆O₁₀
MW	546.53
InChIKey	KTNXYFUXAOFFIX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	0.05
logP	3.5838
PSA	180.3
MR	142.667
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.40361
PM7_Total_Energy_ev	-6988.00815
PM7_Electronic_Energy_ev	-65031.93256
PM7_Dipole_Debye	3.41798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	500.77
PM7_COSMO_Volue_cubic_ang	601.78
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	2.6557861445783133
OPENEYE_Name	(2~{R},3~{S})-6-[(2~{R},3~{S},4~{R})-3,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-yl]-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
SMILES	c1cc(ccc1C2C(C(c3ccc(cc3O2)O)c4c(cc5c(c4O)CC(C(O5)c6ccc(c(c6)O)O)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1Oc2cc(O)ccc2[C@@H]([C@@H]1O)c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O
InChI	1/C30H26O10/c31-15-4-1-13(2-5-15)30-28(38)25(17-7-6-16(32)10-23(17)40-30)26-21(35)12-24-18(27(26)37)11-22(36)29(39-24)14-3-8-19(33)20(34)9-14/h1-10,12,22,25,28-38H,11H2
InChI_3D	1S/C30H26O10/c31-15-4-1-13(2-5-15)30-28(38)25(17-7-6-16(32)10-23(17)40-30)26-21(35)12-24-18(27(26)37)11-22(36)29(39-24)14-3-8-19(33)20(34)9-14/h1-10,12,22,25,28-38H,11H2/t22-,25+,28-,29+,30+/m0/s1
AuxInfo	1/0/N:1,2,3,5,6,8,4,7,9,10,25,11,12,13,19,20,14,15,21,22,23,29,17,18,26,16,24,30,28,27,33,34,35,36,37,39,38,40,32,31/E:(1,2)(4,5)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;;s1d2;s3d9;s4;;;s10d14;d11s15;s5d6;s8d10;s7;s9d21;s11d16;d15s16;s15;s14s16;s12;s13;s25s28;s26s27;s17s27;s18s28;s19;s20;s21;s22;s23;s24;s29;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s27;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39;s40;/rC:3.179,2.7081,0;4.8077,2.1103,0;5.7801,-5.4868,0;.868,-.4978,0;3.5253,3.6518,0;5.1541,3.054,0;5.7767,-6.4868,0;;7.5152,-5.4877,0;.868,1.5138,0;4.0181,-3.5673,0;3.8219,1.9422,0;6.6449,-4.9847,0;1.736,-.0012,0;5.3539,-2.4428,0;3.7232,-1.8474,0;1.7374,1.0057,0;5.0092,-3.3889,0;4.5146,3.8295,0;0,1.0057,0;6.6469,-6.9898,0;7.5206,-6.4928,0;3.3776,-2.7918,0;4.7094,-1.6782,0;6.3402,-2.2692,0;2.6026,-.5032,0;3.4774,1.0034,0;6.644,-3.9847,0;6.9888,-3.0386,0;3.4761,-.0036,0;2.6052,1.5109,0;5.6505,-4.1615,0;4.8591,4.7683,0;-.8675,1.5031,0;6.6435,-7.9898,0;8.3864,-6.9933,0;2.392,-2.9608,0;5.0526,-.7389,0;8.5048,-3.9128,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;5.3472,-5.2365,0;.8677,-.9978,0;3.2038,4.0347,0;5.6469,3.138,0;5.3432,-6.7359,0;-.4327,-.2506,0;7.9476,-5.2367,0;.8678,2.0138,0;3.8461,-4.0367,0;6.7729,-2.0186,0;6.1689,-1.7994,0;2.2803,-.8855,0;3.9696,.9156,0;7.1364,-4.0714,0;7.3097,-2.6551,0;3.6456,-.474,0;4.5388,5.1521,0;-1.2998,1.2518,0;6.2096,-8.2383,0;8.3861,-7.4933,0;2.0724,-2.5762,0;5.5451,-.6527,0;8.9377,-3.6626,0;5.3722,.7659,0;
Duplicates	ChEBI5570
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5570.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5570.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5570.sdf