CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2508 (628)

Formula C₃₀H₂₆O₁₀

MW 546.53

InChIKey JESPWQGCCOLVKQ-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 -0.18

logP 3.5838

PSA 180.3

MR 142.667

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -339.41078

PM7_Total_Energy_ev -6988.29125

PM7_Electronic_Energy_ev -70182.43116

PM7_Dipole_Debye 5.38362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -0.111

PM7_COSMO_Area_square_ang 463.25

PM7_COSMO_Volue_cubic_ang 609.13

PM7_Electron_Affinity_ev 0.111

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev -4.544

PM7_Electronigativity_ev 4.544

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 2.328889690954207

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

SMILES c1cc(ccc1C2C(Cc3c(c(c(cc3O)O)C4c5c(cc(cc5O)O)OC(C4O)c6ccc(cc6)O)O2)O)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1Oc2c(C[C@@H]1O)c(O)cc(c2[C@H]1[C@H](O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(cc1)O)O

InChI 1/C30H26O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-24-20(35)9-17(33)10-23(24)39-29(27(26)38)14-3-7-16(32)8-4-14/h1-10,12,22,26-29,31-38H,11H2

InChI_3D 1S/C30H26O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-24-20(35)9-17(33)10-23(24)39-29(27(26)38)14-3-7-16(32)8-4-14/h1-10,12,22,26-29,31-38H,11H2/t22-,26-,27-,28+,29+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,9,25,11,12,13,19,20,21,14,22,23,24,29,17,15,16,26,30,27,28,18,33,34,35,36,37,38,39,40,31,32/E:(1,2)(3,4)(5,6)(7,8)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;s3d4;;;;d9s15;d14s16;s5d6;s7d8;s9d10;d11s14;s10d15;s11d16;s14;s15s16;s12;s13;s25s27;s26s28;s17s28;s18s27;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:.3159,-3.9132,0;1.1836,-2.4107,0;4.8077,2.1103,0;3.179,2.7081,0;-.5546,-3.4104,0;.3132,-1.908,0;5.1541,3.054,0;3.5253,3.6518,0;.868,1.5138,0;;5.3595,-2.4537,0;1.1806,-3.4108,0;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;-.5603,-2.4053,0;4.5146,3.8295,0;0,1.0057,0;5.0119,-3.392,0;.868,-.4978,0;4.7152,-1.6815,0;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;-1.4263,-1.9052,0;4.8591,4.7683,0;-.8675,1.5031,0;5.6529,-4.1595,0;.8671,-2.2478,0;5.0627,-.7438,0;1.1765,-5.5574,0;5.2002,.2965,0;.3165,-4.4132,0;1.617,-2.1614,0;5.1275,1.726,0;2.6865,2.6219,0;-.9869,-3.6616,0;.3147,-1.408,0;5.6469,3.138,0;3.2038,4.0347,0;.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;1.7248,-4.2936,0;3.9696,.9156,0;2.8638,-5.1531,0;3.6456,-.474,0;-1.8593,-2.1551,0;5.3518,4.8538,0;-1.2998,1.2518,0;5.4808,-4.629,0;.4339,-2.4976,0;5.5556,-.6598,0;1.1762,-6.0574,0;5.3722,.7659,0;

Duplicates ChEBI2508

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2508.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2508.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2508.sdf

Formula	C₃₀H₂₆O₁₀
MW	546.53
InChIKey	JESPWQGCCOLVKQ-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	-0.18
logP	3.5838
PSA	180.3
MR	142.667
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-339.41078
PM7_Total_Energy_ev	-6988.29125
PM7_Electronic_Energy_ev	-70182.43116
PM7_Dipole_Debye	5.38362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-0.111
PM7_COSMO_Area_square_ang	463.25
PM7_COSMO_Volue_cubic_ang	609.13
PM7_Electron_Affinity_ev	0.111
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	-4.544
PM7_Electronigativity_ev	4.544
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	2.328889690954207
OPENEYE_Name	(2~{R},3~{S},4~{S})-2-(4-hydroxyphenyl)-4-[(2~{R},3~{S})-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-8-yl]chromane-3,5,7-triol
SMILES	c1cc(ccc1C2C(Cc3c(c(c(cc3O)O)C4c5c(cc(cc5O)O)OC(C4O)c6ccc(cc6)O)O2)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1Oc2c(C[C@@H]1O)c(O)cc(c2[C@H]1[C@H](O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(cc1)O)O
InChI	1/C30H26O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-24-20(35)9-17(33)10-23(24)39-29(27(26)38)14-3-7-16(32)8-4-14/h1-10,12,22,26-29,31-38H,11H2
InChI_3D	1S/C30H26O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-24-20(35)9-17(33)10-23(24)39-29(27(26)38)14-3-7-16(32)8-4-14/h1-10,12,22,26-29,31-38H,11H2/t22-,26-,27-,28+,29+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,9,25,11,12,13,19,20,21,14,22,23,24,29,17,15,16,26,30,27,28,18,33,34,35,36,37,38,39,40,31,32/E:(1,2)(3,4)(5,6)(7,8)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;s3d4;;;;d9s15;d14s16;s5d6;s7d8;s9d10;d11s14;s10d15;s11d16;s14;s15s16;s12;s13;s25s27;s26s28;s17s28;s18s27;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:.3159,-3.9132,0;1.1836,-2.4107,0;4.8077,2.1103,0;3.179,2.7081,0;-.5546,-3.4104,0;.3132,-1.908,0;5.1541,3.054,0;3.5253,3.6518,0;.868,1.5138,0;;5.3595,-2.4537,0;1.1806,-3.4108,0;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;-.5603,-2.4053,0;4.5146,3.8295,0;0,1.0057,0;5.0119,-3.392,0;.868,-.4978,0;4.7152,-1.6815,0;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;-1.4263,-1.9052,0;4.8591,4.7683,0;-.8675,1.5031,0;5.6529,-4.1595,0;.8671,-2.2478,0;5.0627,-.7438,0;1.1765,-5.5574,0;5.2002,.2965,0;.3165,-4.4132,0;1.617,-2.1614,0;5.1275,1.726,0;2.6865,2.6219,0;-.9869,-3.6616,0;.3147,-1.408,0;5.6469,3.138,0;3.2038,4.0347,0;.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;1.7248,-4.2936,0;3.9696,.9156,0;2.8638,-5.1531,0;3.6456,-.474,0;-1.8593,-2.1551,0;5.3518,4.8538,0;-1.2998,1.2518,0;5.4808,-4.629,0;.4339,-2.4976,0;5.5556,-.6598,0;1.1762,-6.0574,0;5.3722,.7659,0;
Duplicates	ChEBI2508
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2508.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2508.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2508.sdf