CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178127_s0 (94285)

Formula C₃₀H₂₆O₁₁

MW 562.53

InChIKey MTCFYYIJIXJCPF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 11

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.84

logP 3.2894

PSA 200.53

MR 144.69

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.55832

PM7_Total_Energy_ev -7283.36835

PM7_Electronic_Energy_ev -71221.08847

PM7_Dipole_Debye 4.68821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -0.14

PM7_COSMO_Area_square_ang 500.17

PM7_COSMO_Volue_cubic_ang 613.42

PM7_Electron_Affinity_ev 0.14

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -4.4255

PM7_Electronigativity_ev 4.4255

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 2.285036781005717

OPENEYE_Name (2~{R},3~{S},4~{R})-2-(3,4-dihydroxyphenyl)-4-[(2~{S},3~{R})-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(c(c6)O)O)O2)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1Oc2c(C[C@H]1O)c(O)cc(c2[C@H]1c2c(O)cc(cc2O[C@@H]([C@H]1O)c1ccc(c(c1)O)O)O)O

InChI 1/C30H26O11/c31-14-4-1-12(2-5-14)28-22(38)10-16-18(34)11-21(37)25(30(16)41-28)26-24-20(36)8-15(32)9-23(24)40-29(27(26)39)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2

InChI_3D 1S/C30H26O11/c31-14-4-1-12(2-5-14)28-22(38)10-16-18(34)11-21(37)25(30(16)41-28)26-24-20(36)8-15(32)9-23(24)40-29(27(26)39)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2/t22-,26-,27+,28+,29-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,25,10,11,12,18,21,13,19,22,20,23,24,29,16,14,15,26,30,27,28,17,33,36,34,37,35,38,39,40,41,31,32/E:(1,2)(4,5)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s1d2;s3d7;;;;d8s14;d13s15;s4d5;s6;s7d19;s8d9;d10s13;s9d14;s10d15;s13;s14s15;s11;s12;s25s27;s26s28;s16s28;s17s27;s18;s19;s20;s21;s22;s23;s24;s29;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s27;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:.3159,-3.9132,0;1.1836,-2.4107,0;3.1823,2.7109,0;-.5546,-3.4104,0;.3132,-1.908,0;3.5228,3.6512,0;4.8121,2.1155,0;.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;4.5129,3.8245,0;5.1626,3.0576,0;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;4.8533,4.7648,0;6.1476,3.23,0;-.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;2.6898,2.6247,0;-.9869,-3.6616,0;.3147,-1.408,0;3.2013,4.0341,0;5.1319,1.7311,0;.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;4.5313,5.1473,0;6.3192,3.6996,0;-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 ChEBI178127_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178127_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178127_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178127_s0.sdf

Formula	C₃₀H₂₆O₁₁
MW	562.53
InChIKey	MTCFYYIJIXJCPF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	11
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.84
logP	3.2894
PSA	200.53
MR	144.69
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.55832
PM7_Total_Energy_ev	-7283.36835
PM7_Electronic_Energy_ev	-71221.08847
PM7_Dipole_Debye	4.68821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-0.14
PM7_COSMO_Area_square_ang	500.17
PM7_COSMO_Volue_cubic_ang	613.42
PM7_Electron_Affinity_ev	0.14
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-4.4255
PM7_Electronigativity_ev	4.4255
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	2.285036781005717
OPENEYE_Name	(2~{R},3~{S},4~{R})-2-(3,4-dihydroxyphenyl)-4-[(2~{S},3~{R})-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(c(c6)O)O)O2)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1Oc2c(C[C@H]1O)c(O)cc(c2[C@H]1c2c(O)cc(cc2O[C@@H]([C@H]1O)c1ccc(c(c1)O)O)O)O
InChI	1/C30H26O11/c31-14-4-1-12(2-5-14)28-22(38)10-16-18(34)11-21(37)25(30(16)41-28)26-24-20(36)8-15(32)9-23(24)40-29(27(26)39)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2
InChI_3D	1S/C30H26O11/c31-14-4-1-12(2-5-14)28-22(38)10-16-18(34)11-21(37)25(30(16)41-28)26-24-20(36)8-15(32)9-23(24)40-29(27(26)39)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2/t22-,26-,27+,28+,29-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,25,10,11,12,18,21,13,19,22,20,23,24,29,16,14,15,26,30,27,28,17,33,36,34,37,35,38,39,40,41,31,32/E:(1,2)(4,5)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s1d2;s3d7;;;;d8s14;d13s15;s4d5;s6;s7d19;s8d9;d10s13;s9d14;s10d15;s13;s14s15;s11;s12;s25s27;s26s28;s16s28;s17s27;s18;s19;s20;s21;s22;s23;s24;s29;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s27;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:.3159,-3.9132,0;1.1836,-2.4107,0;3.1823,2.7109,0;-.5546,-3.4104,0;.3132,-1.908,0;3.5228,3.6512,0;4.8121,2.1155,0;.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;4.5129,3.8245,0;5.1626,3.0576,0;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;4.8533,4.7648,0;6.1476,3.23,0;-.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;2.6898,2.6247,0;-.9869,-3.6616,0;.3147,-1.408,0;3.2013,4.0341,0;5.1319,1.7311,0;.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;4.5313,5.1473,0;6.3192,3.6996,0;-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	ChEBI178127_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178127_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178127_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178127_s0.sdf