CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186377_s0 (100914)

Formula C₃₂H₃₀O₁₂

MW 606.58

InChIKey FOWHMJBXCXWUGU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.26

logP 2.6258

PSA 174.35

MR 156.421

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.37233

PM7_Total_Energy_ev -7876.21323

PM7_Electronic_Energy_ev -85136.32554

PM7_Dipole_Debye 2.42321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 487.39

PM7_COSMO_Volue_cubic_ang 699.28

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 8.163

PM7_Global_Hardness_ev 4.0815

PM7_Global_Softness_ev 0.24500796275878967

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -1.020375

PM7_Electrophilicity_ev 2.9024324696802646

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxo-chromen-2-yl)phenoxy]-6-(hydroxymethyl)tetrahydropyran-3-yl] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OC2C(C(C(OC2Oc3ccccc3c4cc(=O)c5c(o4)c(c(cc5O)OC)OC)CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccccc2c2cc(=O)c3c(o2)c(OC)c(cc3O)OC)[C@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccccc1

InChI 1/C32H30O12/c1-39-23-15-20(35)26-19(34)14-22(41-30(26)29(23)40-2)18-10-6-7-11-21(18)42-32-31(28(38)27(37)24(16-33)43-32)44-25(36)13-12-17-8-4-3-5-9-17/h3-15,24,27-28,31-33,35,37-38H,16H2,1-2H3

InChI_3D 1S/C32H30O12/c1-39-23-15-20(35)26-19(34)14-22(41-30(26)29(23)40-2)18-10-6-7-11-21(18)42-32-31(28(38)27(37)24(16-33)43-32)44-25(36)13-12-17-8-4-3-5-9-17/h3-15,24,27-28,31-33,35,37-38H,16H2,1-2H3/b13-12+/t24-,27-,28+,31+,32-/m1/s1

AuxInfo 1/0/N:30,31,1,3,4,2,5,7,8,6,9,22,23,19,10,32,13,11,21,16,15,20,17,28,24,12,26,25,18,14,27,29,40,33,37,34,39,38,42,43,35,41,36,44/E:(4,5)(8,9)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;;d7s8;d12;d9s11;d10s12;s10;s14d17;;s11d19;s12s19;s13;w22;s23;;s25;s25;s26;s27;;;s28;d21;d24;s14s20;s28s29;s16;s25;s26;s32;s15s29;s17s30;s18s31;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s23;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;s38;s39;s40;/rC:8.7806,5.3413,0;5.2112,3.0046,0;7.9149,4.8407,0;9.6498,4.8469,0;6.079,2.5076,0;4.344,2.5066,0;7.9185,3.8355,0;9.6534,3.8417,0;6.0796,1.5024,0;;4.3446,1.5014,0;1.736,-.0012,0;8.7878,3.3309,0;1.7374,1.0057,0;5.2124,.9942,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;8.7914,2.3309,0;7.9271,1.8278,0;7.9307,.8278,0;7.4136,-1.6145,0;6.7766,-2.3853,0;7.0701,-.6753,0;5.7859,-2.2152,0;6.0794,-.5053,0;-2.3827,1.3736,0;.0014,3.0135,0;4.0651,-2.5337,0;2.5998,-1.5032,0;8.7985,.3309,0;2.6052,1.5109,0;5.4322,-1.2744,0;.8675,-1.4978,0;8.926,-.734,0;8.2978,-3.2504,0;3.0818,-2.7157,0;5.213,-.0058,0;-1.5182,1.8762,0;.8676,2.5138,0;7.0665,.3247,0;8.7788,5.8413,0;5.2109,3.5046,0;7.4813,5.0897,0;10.0816,5.0991,0;6.5115,2.7585,0;3.9112,2.7569,0;7.4856,3.5852,0;10.0881,3.5945,0;6.5135,1.254,0;-.4327,-.2506,0;3.9084,-.2548,0;9.2253,2.0824,0;7.4932,2.0762,0;7.7371,-1.9957,0;6.6082,-2.8561,0;7.5622,-.5872,0;5.7891,-2.7152,0;6.2491,-.035,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;4.1561,-3.0254,0;3.9741,-2.0421,0;1.3004,-1.748,0;9.36,-.9825,0;8.301,-3.7504,0;2.9148,-3.187,0;

Duplicates ChEBI186377_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186377_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186377_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186377_s0.sdf

Formula	C₃₂H₃₀O₁₂
MW	606.58
InChIKey	FOWHMJBXCXWUGU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.26
logP	2.6258
PSA	174.35
MR	156.421
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.37233
PM7_Total_Energy_ev	-7876.21323
PM7_Electronic_Energy_ev	-85136.32554
PM7_Dipole_Debye	2.42321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	487.39
PM7_COSMO_Volue_cubic_ang	699.28
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	8.163
PM7_Global_Hardness_ev	4.0815
PM7_Global_Softness_ev	0.24500796275878967
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-1.020375
PM7_Electrophilicity_ev	2.9024324696802646
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxo-chromen-2-yl)phenoxy]-6-(hydroxymethyl)tetrahydropyran-3-yl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC2C(C(C(OC2Oc3ccccc3c4cc(=O)c5c(o4)c(c(cc5O)OC)OC)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccccc2c2cc(=O)c3c(o2)c(OC)c(cc3O)OC)[C@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccccc1
InChI	1/C32H30O12/c1-39-23-15-20(35)26-19(34)14-22(41-30(26)29(23)40-2)18-10-6-7-11-21(18)42-32-31(28(38)27(37)24(16-33)43-32)44-25(36)13-12-17-8-4-3-5-9-17/h3-15,24,27-28,31-33,35,37-38H,16H2,1-2H3
InChI_3D	1S/C32H30O12/c1-39-23-15-20(35)26-19(34)14-22(41-30(26)29(23)40-2)18-10-6-7-11-21(18)42-32-31(28(38)27(37)24(16-33)43-32)44-25(36)13-12-17-8-4-3-5-9-17/h3-15,24,27-28,31-33,35,37-38H,16H2,1-2H3/b13-12+/t24-,27-,28+,31+,32-/m1/s1
AuxInfo	1/0/N:30,31,1,3,4,2,5,7,8,6,9,22,23,19,10,32,13,11,21,16,15,20,17,28,24,12,26,25,18,14,27,29,40,33,37,34,39,38,42,43,35,41,36,44/E:(4,5)(8,9)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;;d7s8;d12;d9s11;d10s12;s10;s14d17;;s11d19;s12s19;s13;w22;s23;;s25;s25;s26;s27;;;s28;d21;d24;s14s20;s28s29;s16;s25;s26;s32;s15s29;s17s30;s18s31;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s23;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;s38;s39;s40;/rC:8.7806,5.3413,0;5.2112,3.0046,0;7.9149,4.8407,0;9.6498,4.8469,0;6.079,2.5076,0;4.344,2.5066,0;7.9185,3.8355,0;9.6534,3.8417,0;6.0796,1.5024,0;;4.3446,1.5014,0;1.736,-.0012,0;8.7878,3.3309,0;1.7374,1.0057,0;5.2124,.9942,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;8.7914,2.3309,0;7.9271,1.8278,0;7.9307,.8278,0;7.4136,-1.6145,0;6.7766,-2.3853,0;7.0701,-.6753,0;5.7859,-2.2152,0;6.0794,-.5053,0;-2.3827,1.3736,0;.0014,3.0135,0;4.0651,-2.5337,0;2.5998,-1.5032,0;8.7985,.3309,0;2.6052,1.5109,0;5.4322,-1.2744,0;.8675,-1.4978,0;8.926,-.734,0;8.2978,-3.2504,0;3.0818,-2.7157,0;5.213,-.0058,0;-1.5182,1.8762,0;.8676,2.5138,0;7.0665,.3247,0;8.7788,5.8413,0;5.2109,3.5046,0;7.4813,5.0897,0;10.0816,5.0991,0;6.5115,2.7585,0;3.9112,2.7569,0;7.4856,3.5852,0;10.0881,3.5945,0;6.5135,1.254,0;-.4327,-.2506,0;3.9084,-.2548,0;9.2253,2.0824,0;7.4932,2.0762,0;7.7371,-1.9957,0;6.6082,-2.8561,0;7.5622,-.5872,0;5.7891,-2.7152,0;6.2491,-.035,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;4.1561,-3.0254,0;3.9741,-2.0421,0;1.3004,-1.748,0;9.36,-.9825,0;8.301,-3.7504,0;2.9148,-3.187,0;
Duplicates	ChEBI186377_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186377_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186377_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186377_s0.sdf