CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188956_s0 (103233)

Formula C₃₉H₃₄O₁₄

MW 726.69

InChIKey YHSNRKOEKHUGSK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 53

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 14

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 3.08

logP 3.9228

PSA 218.74

MR 186.437

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -461.79597

PM7_Total_Energy_ev -9381.89935

PM7_Electronic_Energy_ev -100545.81159

PM7_Dipole_Debye 3.29629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 631.31

PM7_COSMO_Volue_cubic_ang 826.7

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 3.124936966966967

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{S},6~{S})-3,5-dihydroxy-6-[(2~{R})-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-7-yl]oxy-4-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OC2C(C(OC(C2O)Oc3cc4c(c(c3)O)C(=O)CC(O4)c5ccc(cc5)O)COC(=O)C=Cc6ccc(cc6)O)O)O

Canonical_SMILES O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](CC3=O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O)/C=C/c1ccc(cc1)O

InChI 1/C39H34O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)38(53-34(46)16-6-22-3-11-25(41)12-4-22)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-18,30,32,36-43,47-48H,19-20H2

InChI_3D 1S/C39H34O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)38(53-34(46)16-6-22-3-11-25(41)12-4-22)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-18,30,32,36-43,47-48H,19-20H2/b15-5+,16-6+/t30-,32-,36-,37+,38+,39-/m1/s1

AuxInfo 1/0/N:3,4,1,2,27,26,5,6,9,10,7,8,11,12,29,28,14,13,32,39,17,16,18,21,20,22,23,24,25,33,19,37,31,30,15,35,36,34,38,46,45,47,48,40,42,41,49,50,53,51,43,44,52/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;;s1d2;s3d4;s5d6;d13s15;s7d8;s9d10;s11d12;s13d14;s14d15;s15;s16;s17;w26;w27;s28;s29;s25;s18s32;;s34;s34;s35;s36;s37;d25;d30;d31;s19s33;s37s38;s20;s21;s22;s24;s35;s36;s23s38;s30s34;s31s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;s28;s29;s32;s32;s33;s34;s35;s36;s37;s38;s39;s39;s45;s46;s47;s48;s49;s50;/rC:-5.9266,-4.8672,0;-4.1916,-4.8569,0;-3.4483,8.8626,0;-1.8115,8.287,0;3.179,2.7081,0;4.8077,2.1103,0;-5.9206,-5.8724,0;-4.1856,-5.862,0;-3.1147,9.8109,0;-1.478,9.2352,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;-5.062,-4.3645,0;-2.795,8.1055,0;3.8219,1.9422,0;1.7374,1.0057,0;-5.0501,-6.3749,0;-2.1279,10.002,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;-5.068,-3.3646,0;-3.1268,7.1621,0;-4.205,-2.8594,0;-2.4757,6.4031,0;-4.2109,-1.8594,0;-2.8075,5.4597,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-2.4882,3.7574,0;2.5998,-1.5032,0;-5.0799,-1.3646,0;-3.7903,5.2754,0;2.6052,1.5109,0;-2.0768,1.9447,0;-5.0441,-7.3749,0;-1.7961,10.9453,0;4.8591,4.7683,0;.8675,-1.4978,0;-5.2173,.4436,0;-1.5038,-.2688,0;-.8675,1.5031,0;-3.3479,-1.3543,0;-2.1564,4.7007,0;-6.3607,-4.6192,0;-3.7604,-4.6037,0;-3.9396,8.7697,0;-1.4866,7.907,0;2.6865,2.6219,0;5.1275,1.726,0;-6.3528,-6.1237,0;-3.7504,-6.1082,0;-3.4414,10.1894,0;-.9863,9.3259,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;-5.5025,-3.1171,0;-3.6182,7.0699,0;-3.7705,-3.1068,0;-1.9843,6.4953,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;-5.4756,-7.6275,0;-2.1217,11.3248,0;4.5388,5.1521,0;1.3004,-1.748,0;-5.6525,.6898,0;-1.5008,-.7688,0;

Duplicates ChEBI188956_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188956_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188956_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188956_s0.sdf

Formula	C₃₉H₃₄O₁₄
MW	726.69
InChIKey	YHSNRKOEKHUGSK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	53
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	14
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	3.08
logP	3.9228
PSA	218.74
MR	186.437
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-461.79597
PM7_Total_Energy_ev	-9381.89935
PM7_Electronic_Energy_ev	-100545.81159
PM7_Dipole_Debye	3.29629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	631.31
PM7_COSMO_Volue_cubic_ang	826.7
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	3.124936966966967
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S},6~{S})-3,5-dihydroxy-6-[(2~{R})-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-7-yl]oxy-4-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OC2C(C(OC(C2O)Oc3cc4c(c(c3)O)C(=O)CC(O4)c5ccc(cc5)O)COC(=O)C=Cc6ccc(cc6)O)O)O
Canonical_SMILES	O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](CC3=O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O)/C=C/c1ccc(cc1)O
InChI	1/C39H34O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)38(53-34(46)16-6-22-3-11-25(41)12-4-22)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-18,30,32,36-43,47-48H,19-20H2
InChI_3D	1S/C39H34O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)38(53-34(46)16-6-22-3-11-25(41)12-4-22)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-18,30,32,36-43,47-48H,19-20H2/b15-5+,16-6+/t30-,32-,36-,37+,38+,39-/m1/s1
AuxInfo	1/0/N:3,4,1,2,27,26,5,6,9,10,7,8,11,12,29,28,14,13,32,39,17,16,18,21,20,22,23,24,25,33,19,37,31,30,15,35,36,34,38,46,45,47,48,40,42,41,49,50,53,51,43,44,52/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;;s1d2;s3d4;s5d6;d13s15;s7d8;s9d10;s11d12;s13d14;s14d15;s15;s16;s17;w26;w27;s28;s29;s25;s18s32;;s34;s34;s35;s36;s37;d25;d30;d31;s19s33;s37s38;s20;s21;s22;s24;s35;s36;s23s38;s30s34;s31s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;s28;s29;s32;s32;s33;s34;s35;s36;s37;s38;s39;s39;s45;s46;s47;s48;s49;s50;/rC:-5.9266,-4.8672,0;-4.1916,-4.8569,0;-3.4483,8.8626,0;-1.8115,8.287,0;3.179,2.7081,0;4.8077,2.1103,0;-5.9206,-5.8724,0;-4.1856,-5.862,0;-3.1147,9.8109,0;-1.478,9.2352,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;-5.062,-4.3645,0;-2.795,8.1055,0;3.8219,1.9422,0;1.7374,1.0057,0;-5.0501,-6.3749,0;-2.1279,10.002,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;-5.068,-3.3646,0;-3.1268,7.1621,0;-4.205,-2.8594,0;-2.4757,6.4031,0;-4.2109,-1.8594,0;-2.8075,5.4597,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-2.4882,3.7574,0;2.5998,-1.5032,0;-5.0799,-1.3646,0;-3.7903,5.2754,0;2.6052,1.5109,0;-2.0768,1.9447,0;-5.0441,-7.3749,0;-1.7961,10.9453,0;4.8591,4.7683,0;.8675,-1.4978,0;-5.2173,.4436,0;-1.5038,-.2688,0;-.8675,1.5031,0;-3.3479,-1.3543,0;-2.1564,4.7007,0;-6.3607,-4.6192,0;-3.7604,-4.6037,0;-3.9396,8.7697,0;-1.4866,7.907,0;2.6865,2.6219,0;5.1275,1.726,0;-6.3528,-6.1237,0;-3.7504,-6.1082,0;-3.4414,10.1894,0;-.9863,9.3259,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;-5.5025,-3.1171,0;-3.6182,7.0699,0;-3.7705,-3.1068,0;-1.9843,6.4953,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;-5.4756,-7.6275,0;-2.1217,11.3248,0;4.5388,5.1521,0;1.3004,-1.748,0;-5.6525,.6898,0;-1.5008,-.7688,0;
Duplicates	ChEBI188956_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188956_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188956_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188956_s0.sdf