CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187688_s0 (102095)

Formula C₃₇H₃₄O₁₆

MW 734.67

InChIKey ANUITWUAQRKHEL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 93

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 16

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -0.41

logP 2.2086

PSA 262.36

MR 179.8

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -581.86325

PM7_Total_Energy_ev -9727.33904

PM7_Electronic_Energy_ev -114134.91205

PM7_Dipole_Debye 4.29541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 562.1

PM7_COSMO_Volue_cubic_ang 802.09

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 2.982370511864828

OPENEYE_Name (2~{R},3~{S})-5,7-dihydroxy-3-[(2~{R})-5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-7-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-8-yl]-2-(4-hydroxyphenyl)chroman-4-one

SMILES c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)O)O2)c4c5c(c(cc4OC6C(C(C(C(O6)CO)O)O)O)O)C(=O)CC(O5)c7ccc(c(c7)OC)O)O

Canonical_SMILES OC[C@H]1O[C@H](Oc2cc(O)c3c(c2[C@H]2[C@@H](Oc4c(C2=O)c(O)cc(c4)O)c2ccc(cc2)O)O[C@H](CC3=O)c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C37H34O16/c1-49-23-8-15(4-7-18(23)41)22-11-20(43)27-21(44)12-25(52-37-34(48)33(47)31(45)26(13-38)53-37)29(36(27)50-22)30-32(46)28-19(42)9-17(40)10-24(28)51-35(30)14-2-5-16(39)6-3-14/h2-10,12,22,26,30-31,33-35,37-42,44-45,47-48H,11,13H2,1H3

InChI_3D 1S/C37H34O16/c1-49-23-8-15(4-7-18(23)41)22-11-20(43)27-21(44)12-25(52-37-34(48)33(47)31(45)26(13-38)53-37)29(36(27)50-22)30-32(46)28-19(42)9-17(40)10-24(28)51-35(30)14-2-5-16(39)6-3-14/h2-10,12,22,26,30-31,33-35,37-42,44-45,47-48H,11,13H2,1H3/t22-,26-,30-,31-,33-,34+,35+,37+/m1/s1

AuxInfo 1/0/N:36,1,2,3,4,5,6,7,9,8,27,10,37,13,14,18,21,19,22,25,23,30,20,16,24,34,12,11,15,28,32,26,31,33,29,17,35,51,43,45,44,46,38,47,49,39,48,50,53,41,40,52,42/E:(2,3)(5,6)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;;s1d2;s3d7;;d8s11;d12s15;s4d5;s6;s7d19;s8d9;s9d11;d10s12;s10d15;s12;s11;s25;s15s26;s13s28;s14s27;;s31;s31;s32;s33;;s34;d25;d26;s16s29;s17s30;s34s35;s18;s19;s21;s22;s23;s31;s32;s33;s37;s24s35;s20s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s36;s37;s37;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:3.179,2.7081,0;4.8077,2.1103,0;.9195,-4.515,0;3.5253,3.6518,0;5.1541,3.054,0;.0553,-5.0181,0;.0509,-3.0129,0;.868,1.5138,0;;5.3997,-2.7793,0;1.736,-.0012,0;3.7672,-3.3696,0;3.8219,1.9422,0;.9218,-3.515,0;4.0695,-1.6499,0;1.7374,1.0057,0;3.4241,-2.4229,0;4.5146,3.8295,0;-.8156,-4.5161,0;-.8222,-3.5109,0;0,1.0057,0;.868,-.4978,0;4.7522,-3.5421,0;5.0584,-1.8333,0;3.1224,-4.1359,0;2.6026,-.5032,0;2.1312,-3.9625,0;3.4761,-.0036,0;3.4774,1.0034,0;1.7882,-3.0157,0;8.4244,-1.2672,0;8.4371,-.2673,0;7.555,-1.7613,0;7.5715,.2438,0;6.6894,-1.2503,0;-2.5542,-3.5121,0;8.7119,1.5711,0;3.4644,-5.0756,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.4364,-2.2423,0;6.6932,-.2452,0;4.8591,4.7683,0;-1.6798,-5.0192,0;-.8675,1.5031,0;.8675,-1.4978,0;5.0921,-4.4826,0;9.0086,-2.9169,0;10.1568,-.5912,0;6.9055,-2.5217,0;9.3636,2.3296,0;5.7056,-1.071,0;-1.6885,-3.0115,0;2.6865,2.6219,0;5.1275,1.726,0;1.3527,-4.7647,0;3.2038,4.0347,0;5.6469,3.138,0;.0563,-5.5181,0;.0521,-2.5129,0;.8678,2.0138,0;-.4327,-.2506,0;5.8918,-2.8682,0;1.6387,-4.049,0;2.1314,-4.4625,0;3.9687,.0821,0;3.9696,.9156,0;1.4668,-2.6326,0;8.9177,-1.1857,0;8.6131,.2007,0;7.8734,-2.1468,0;7.2553,.6311,0;6.5147,-1.7188,0;-2.304,-3.9449,0;-2.8045,-3.0792,0;-2.9871,-3.7624,0;9.0912,1.2453,0;8.3327,1.897,0;4.5388,5.1521,0;-1.678,-5.5192,0;-1.2998,1.2518,0;.4343,-1.7476,0;4.7698,-4.8649,0;9.5002,-3.008,0;10.4826,-.212,0;7.0724,-2.993,0;9.855,2.237,0;

Duplicates ChEBI187688_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187688_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187688_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187688_s0.sdf

Formula	C₃₇H₃₄O₁₆
MW	734.67
InChIKey	ANUITWUAQRKHEL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	93
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	16
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-0.41
logP	2.2086
PSA	262.36
MR	179.8
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-581.86325
PM7_Total_Energy_ev	-9727.33904
PM7_Electronic_Energy_ev	-114134.91205
PM7_Dipole_Debye	4.29541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	562.1
PM7_COSMO_Volue_cubic_ang	802.09
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	2.982370511864828
OPENEYE_Name	(2~{R},3~{S})-5,7-dihydroxy-3-[(2~{R})-5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-7-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-8-yl]-2-(4-hydroxyphenyl)chroman-4-one
SMILES	c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)O)O2)c4c5c(c(cc4OC6C(C(C(C(O6)CO)O)O)O)O)C(=O)CC(O5)c7ccc(c(c7)OC)O)O
Canonical_SMILES	OC[C@H]1O[C@H](Oc2cc(O)c3c(c2[C@H]2[C@@H](Oc4c(C2=O)c(O)cc(c4)O)c2ccc(cc2)O)O[C@H](CC3=O)c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C37H34O16/c1-49-23-8-15(4-7-18(23)41)22-11-20(43)27-21(44)12-25(52-37-34(48)33(47)31(45)26(13-38)53-37)29(36(27)50-22)30-32(46)28-19(42)9-17(40)10-24(28)51-35(30)14-2-5-16(39)6-3-14/h2-10,12,22,26,30-31,33-35,37-42,44-45,47-48H,11,13H2,1H3
InChI_3D	1S/C37H34O16/c1-49-23-8-15(4-7-18(23)41)22-11-20(43)27-21(44)12-25(52-37-34(48)33(47)31(45)26(13-38)53-37)29(36(27)50-22)30-32(46)28-19(42)9-17(40)10-24(28)51-35(30)14-2-5-16(39)6-3-14/h2-10,12,22,26,30-31,33-35,37-42,44-45,47-48H,11,13H2,1H3/t22-,26-,30-,31-,33-,34+,35+,37+/m1/s1
AuxInfo	1/0/N:36,1,2,3,4,5,6,7,9,8,27,10,37,13,14,18,21,19,22,25,23,30,20,16,24,34,12,11,15,28,32,26,31,33,29,17,35,51,43,45,44,46,38,47,49,39,48,50,53,41,40,52,42/E:(2,3)(5,6)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;;s1d2;s3d7;;d8s11;d12s15;s4d5;s6;s7d19;s8d9;s9d11;d10s12;s10d15;s12;s11;s25;s15s26;s13s28;s14s27;;s31;s31;s32;s33;;s34;d25;d26;s16s29;s17s30;s34s35;s18;s19;s21;s22;s23;s31;s32;s33;s37;s24s35;s20s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s36;s37;s37;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:3.179,2.7081,0;4.8077,2.1103,0;.9195,-4.515,0;3.5253,3.6518,0;5.1541,3.054,0;.0553,-5.0181,0;.0509,-3.0129,0;.868,1.5138,0;;5.3997,-2.7793,0;1.736,-.0012,0;3.7672,-3.3696,0;3.8219,1.9422,0;.9218,-3.515,0;4.0695,-1.6499,0;1.7374,1.0057,0;3.4241,-2.4229,0;4.5146,3.8295,0;-.8156,-4.5161,0;-.8222,-3.5109,0;0,1.0057,0;.868,-.4978,0;4.7522,-3.5421,0;5.0584,-1.8333,0;3.1224,-4.1359,0;2.6026,-.5032,0;2.1312,-3.9625,0;3.4761,-.0036,0;3.4774,1.0034,0;1.7882,-3.0157,0;8.4244,-1.2672,0;8.4371,-.2673,0;7.555,-1.7613,0;7.5715,.2438,0;6.6894,-1.2503,0;-2.5542,-3.5121,0;8.7119,1.5711,0;3.4644,-5.0756,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.4364,-2.2423,0;6.6932,-.2452,0;4.8591,4.7683,0;-1.6798,-5.0192,0;-.8675,1.5031,0;.8675,-1.4978,0;5.0921,-4.4826,0;9.0086,-2.9169,0;10.1568,-.5912,0;6.9055,-2.5217,0;9.3636,2.3296,0;5.7056,-1.071,0;-1.6885,-3.0115,0;2.6865,2.6219,0;5.1275,1.726,0;1.3527,-4.7647,0;3.2038,4.0347,0;5.6469,3.138,0;.0563,-5.5181,0;.0521,-2.5129,0;.8678,2.0138,0;-.4327,-.2506,0;5.8918,-2.8682,0;1.6387,-4.049,0;2.1314,-4.4625,0;3.9687,.0821,0;3.9696,.9156,0;1.4668,-2.6326,0;8.9177,-1.1857,0;8.6131,.2007,0;7.8734,-2.1468,0;7.2553,.6311,0;6.5147,-1.7188,0;-2.304,-3.9449,0;-2.8045,-3.0792,0;-2.9871,-3.7624,0;9.0912,1.2453,0;8.3327,1.897,0;4.5388,5.1521,0;-1.678,-5.5192,0;-1.2998,1.2518,0;.4343,-1.7476,0;4.7698,-4.8649,0;9.5002,-3.008,0;10.4826,-.212,0;7.0724,-2.993,0;9.855,2.237,0;
Duplicates	ChEBI187688_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187688_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187688_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187688_s0.sdf