CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185977_s0 (100553)

Formula C₃₀H₃₀O₁₂

MW 582.56

InChIKey ORJHJEKVEWBZOB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.98

logP 1.6346

PSA 195.6

MR 146.066

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -415.0122

PM7_Total_Energy_ev -7632.02771

PM7_Electronic_Energy_ev -75432.28327

PM7_Dipole_Debye 4.68146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 520.13

PM7_COSMO_Volue_cubic_ang 652.49

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 3.0846217736808645

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R},6~{R})-2-[(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OC2C(C(OC(C2O)OC3Cc4c(cc(cc4O)O)OC3c5ccc(c(c5)O)O)CO)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2Cc3c(O)cc(cc3O[C@@H]2c2ccc(c(c2)O)O)O)[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/c1ccccc1)O

InChI 1/C30H30O12/c31-14-24-26(37)29(42-25(36)9-6-15-4-2-1-3-5-15)27(38)30(41-24)40-23-13-18-20(34)11-17(32)12-22(18)39-28(23)16-7-8-19(33)21(35)10-16/h1-12,23-24,26-35,37-38H,13-14H2

InChI_3D 1S/C30H30O12/c31-14-24-26(37)29(42-25(36)9-6-15-4-2-1-3-5-15)27(38)30(41-24)40-23-13-18-20(34)11-17(32)12-22(18)39-28(23)16-7-8-19(33)21(35)10-16/h1-12,23-24,26-35,37-38H,13-14H2/b9-6+/t23-,24-,26-,27+,28-,29-,30-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,19,6,7,20,8,10,9,22,30,11,12,17,13,15,18,16,14,24,28,21,26,27,23,25,29,40,36,34,37,35,31,38,39,32,42,33,41/E:(2,3)(4,5)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s6d8;;d9s13;s7;s8d15;s9d10;s10d13;s11;w19;s20;s13;s12;s22s23;;s25;s25;s26;s27;s28;d21;s14s23;s28s29;s15;s16;s17;s18;s26;s27;s30;s21s25;s24s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s34;s35;s36;s37;s38;s39;s40;/rC:11.3688,-5.4743,0;10.7281,-6.2421,0;11.0296,-4.5335,0;9.7382,-6.0674,0;10.0397,-4.3588,0;4.807,2.1146,0;5.1556,3.0519,0;3.179,2.7149,0;.868,1.5138,0;;9.389,-5.1248,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5127,3.8246,0;3.5211,3.66,0;0,1.0057,0;.868,-.4978,0;8.4042,-4.951,0;7.7613,-5.7169,0;6.7765,-5.5431,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;4.7113,-4.2992,0;3.7271,-4.4765,0;5.0553,-3.3602,0;3.0803,-3.707,0;4.4085,-2.5907,0;1.9592,-5.0507,0;6.1336,-6.3091,0;2.6052,1.5109,0;3.4178,-2.7602,0;4.8614,4.7618,0;2.8815,4.4287,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3301,-6.1193,0;6.1804,-2.0198,0;1.3185,-5.8185,0;6.4346,-4.6034,0;4.0695,-1.6499,0;11.8612,-5.5612,0;10.8997,-6.7117,0;11.3517,-4.151,0;9.4178,-6.4513,0;9.8702,-3.8884,0;5.1268,1.7303,0;5.6485,3.136,0;2.6865,2.6286,0;.8678,2.0138,0;-.4327,-.2506,0;8.2333,-4.4811,0;7.9322,-6.1868,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.9687,.0821,0;4.7122,-4.7992,0;3.2945,-4.7273,0;5.488,-3.6107,0;2.6462,-3.459,0;4.8419,-2.3412,0;2.3431,-5.371,0;1.5753,-4.7303,0;4.5427,5.1471,0;3.0544,4.8978,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.0098,-6.5032,0;6.6728,-2.1067,0;1.4908,-6.2879,0;

Duplicates ChEBI185977_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185977_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185977_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185977_s0.sdf

Formula	C₃₀H₃₀O₁₂
MW	582.56
InChIKey	ORJHJEKVEWBZOB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.98
logP	1.6346
PSA	195.6
MR	146.066
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-415.0122
PM7_Total_Energy_ev	-7632.02771
PM7_Electronic_Energy_ev	-75432.28327
PM7_Dipole_Debye	4.68146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	520.13
PM7_COSMO_Volue_cubic_ang	652.49
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	3.0846217736808645
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-[(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC2C(C(OC(C2O)OC3Cc4c(cc(cc4O)O)OC3c5ccc(c(c5)O)O)CO)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2Cc3c(O)cc(cc3O[C@@H]2c2ccc(c(c2)O)O)O)[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/c1ccccc1)O
InChI	1/C30H30O12/c31-14-24-26(37)29(42-25(36)9-6-15-4-2-1-3-5-15)27(38)30(41-24)40-23-13-18-20(34)11-17(32)12-22(18)39-28(23)16-7-8-19(33)21(35)10-16/h1-12,23-24,26-35,37-38H,13-14H2
InChI_3D	1S/C30H30O12/c31-14-24-26(37)29(42-25(36)9-6-15-4-2-1-3-5-15)27(38)30(41-24)40-23-13-18-20(34)11-17(32)12-22(18)39-28(23)16-7-8-19(33)21(35)10-16/h1-12,23-24,26-35,37-38H,13-14H2/b9-6+/t23-,24-,26-,27+,28-,29-,30-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,19,6,7,20,8,10,9,22,30,11,12,17,13,15,18,16,14,24,28,21,26,27,23,25,29,40,36,34,37,35,31,38,39,32,42,33,41/E:(2,3)(4,5)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s6d8;;d9s13;s7;s8d15;s9d10;s10d13;s11;w19;s20;s13;s12;s22s23;;s25;s25;s26;s27;s28;d21;s14s23;s28s29;s15;s16;s17;s18;s26;s27;s30;s21s25;s24s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s34;s35;s36;s37;s38;s39;s40;/rC:11.3688,-5.4743,0;10.7281,-6.2421,0;11.0296,-4.5335,0;9.7382,-6.0674,0;10.0397,-4.3588,0;4.807,2.1146,0;5.1556,3.0519,0;3.179,2.7149,0;.868,1.5138,0;;9.389,-5.1248,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5127,3.8246,0;3.5211,3.66,0;0,1.0057,0;.868,-.4978,0;8.4042,-4.951,0;7.7613,-5.7169,0;6.7765,-5.5431,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;4.7113,-4.2992,0;3.7271,-4.4765,0;5.0553,-3.3602,0;3.0803,-3.707,0;4.4085,-2.5907,0;1.9592,-5.0507,0;6.1336,-6.3091,0;2.6052,1.5109,0;3.4178,-2.7602,0;4.8614,4.7618,0;2.8815,4.4287,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3301,-6.1193,0;6.1804,-2.0198,0;1.3185,-5.8185,0;6.4346,-4.6034,0;4.0695,-1.6499,0;11.8612,-5.5612,0;10.8997,-6.7117,0;11.3517,-4.151,0;9.4178,-6.4513,0;9.8702,-3.8884,0;5.1268,1.7303,0;5.6485,3.136,0;2.6865,2.6286,0;.8678,2.0138,0;-.4327,-.2506,0;8.2333,-4.4811,0;7.9322,-6.1868,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.9687,.0821,0;4.7122,-4.7992,0;3.2945,-4.7273,0;5.488,-3.6107,0;2.6462,-3.459,0;4.8419,-2.3412,0;2.3431,-5.371,0;1.5753,-4.7303,0;4.5427,5.1471,0;3.0544,4.8978,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.0098,-6.5032,0;6.6728,-2.1067,0;1.4908,-6.2879,0;
Duplicates	ChEBI185977_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185977_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185977_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185977_s0.sdf