CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187544 (101961)

Formula C₂₉H₂₂O₁₄

MW 594.48

InChIKey RHDJFGKNTUPFEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 14

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.52

logP 3.158

PSA 243.9

MR 145.488

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -470.62253

PM7_Total_Energy_ev -7991.8743

PM7_Electronic_Energy_ev -73610.63827

PM7_Dipole_Debye 2.47805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 530.3

PM7_COSMO_Volue_cubic_ang 624.84

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -5.0865

PM7_Electronigativity_ev 5.0865

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 3.223985327102804

OPENEYE_Name [(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-5-yl] 3,4,5-trihydroxybenzoate

SMILES c1cc(c(cc1C2C(Cc3c(cc(cc3OC(=O)c4cc(c(c(c4)O)O)O)O)O2)OC(=O)c5cc(c(c(c5)O)O)O)O)O

Canonical_SMILES Oc1cc2O[C@@H]([C@@H](Cc2c(c1)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O

InChI 1/C29H22O14/c30-14-8-22-15(23(9-14)42-28(39)12-4-18(33)25(37)19(34)5-12)10-24(27(41-22)11-1-2-16(31)17(32)3-11)43-29(40)13-6-20(35)26(38)21(36)7-13/h1-9,24,27,30-38H,10H2

InChI_3D 1S/C29H22O14/c30-14-8-22-15(23(9-14)42-28(39)12-4-18(33)25(37)19(34)5-12)10-24(27(41-22)11-1-2-16(31)17(32)3-11)43-29(40)13-6-20(35)26(38)21(36)7-13/h1-9,24,27,30-38H,10H2/t24-,27-/m1/s1

AuxInfo 1/0/N:1,2,7,3,4,5,6,8,9,27,12,10,11,21,13,15,20,16,17,18,19,14,22,29,23,24,28,25,26,39,33,38,34,35,36,37,40,41,30,31,32,42,43/E:(4,5)(6,7)(18,19)(20,21)(33,34)(35,36)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;d3s4;d5s6;s1d7;;d8s13;s2;s3;d4;s5;d6;s7d15;s8d9;s9d13;d16s17;d18s19;s10;s11;s13;s12;s27s28;d25;d26;s14s28;s15;s16;s17;s18;s19;s20;s21;s23;s24;s22s25;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s27;s27;s28;s29;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:3.1823,2.7109,0;3.5228,3.6512,0;-.8671,-3.4944,0;.8679,-3.4953,0;7.1678,.6404,0;7.4653,-1.0689,0;4.8121,2.1155,0;.868,1.5138,0;;.0007,-2.9973,0;6.8265,-.2995,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;-.8676,-4.4996,0;.8674,-4.5005,0;8.1582,.8128,0;8.4557,-.8965,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;-.0004,-5.0077,0;8.8071,.0452,0;.0012,-1.9973,0;5.8413,-.471,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.8646,-1.4969,0;5.4972,-1.4099,0;2.6052,1.5109,0;4.8533,4.7648,0;-1.7354,-4.9966,0;1.7346,-4.9984,0;8.4995,1.7527,0;9.0945,-1.6659,0;6.1476,3.23,0;-.8675,1.5031,0;-.0009,-6.0077,0;9.7923,.2167,0;.8675,-1.4978,0;5.2002,.2965,0;2.6898,2.6247,0;3.2013,4.0341,0;-1.2996,-3.2435,0;1.3007,-3.2449,0;6.8467,1.0237,0;7.2926,-1.5381,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;4.5313,5.1473,0;-2.1675,-4.7451,0;1.7358,-5.4984,0;8.1778,2.1355,0;9.5873,-1.5816,0;6.3192,3.6996,0;-1.2998,1.2518,0;-.434,-6.2575,0;9.9643,.6861,0;

Duplicates ChEBI187544

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187544.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187544.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187544.sdf

Formula	C₂₉H₂₂O₁₄
MW	594.48
InChIKey	RHDJFGKNTUPFEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	14
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.52
logP	3.158
PSA	243.9
MR	145.488
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-470.62253
PM7_Total_Energy_ev	-7991.8743
PM7_Electronic_Energy_ev	-73610.63827
PM7_Dipole_Debye	2.47805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	530.3
PM7_COSMO_Volue_cubic_ang	624.84
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-5.0865
PM7_Electronigativity_ev	5.0865
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	3.223985327102804
OPENEYE_Name	[(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-5-yl] 3,4,5-trihydroxybenzoate
SMILES	c1cc(c(cc1C2C(Cc3c(cc(cc3OC(=O)c4cc(c(c(c4)O)O)O)O)O2)OC(=O)c5cc(c(c(c5)O)O)O)O)O
Canonical_SMILES	Oc1cc2O[C@@H]([C@@H](Cc2c(c1)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O
InChI	1/C29H22O14/c30-14-8-22-15(23(9-14)42-28(39)12-4-18(33)25(37)19(34)5-12)10-24(27(41-22)11-1-2-16(31)17(32)3-11)43-29(40)13-6-20(35)26(38)21(36)7-13/h1-9,24,27,30-38H,10H2
InChI_3D	1S/C29H22O14/c30-14-8-22-15(23(9-14)42-28(39)12-4-18(33)25(37)19(34)5-12)10-24(27(41-22)11-1-2-16(31)17(32)3-11)43-29(40)13-6-20(35)26(38)21(36)7-13/h1-9,24,27,30-38H,10H2/t24-,27-/m1/s1
AuxInfo	1/0/N:1,2,7,3,4,5,6,8,9,27,12,10,11,21,13,15,20,16,17,18,19,14,22,29,23,24,28,25,26,39,33,38,34,35,36,37,40,41,30,31,32,42,43/E:(4,5)(6,7)(18,19)(20,21)(33,34)(35,36)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;d3s4;d5s6;s1d7;;d8s13;s2;s3;d4;s5;d6;s7d15;s8d9;s9d13;d16s17;d18s19;s10;s11;s13;s12;s27s28;d25;d26;s14s28;s15;s16;s17;s18;s19;s20;s21;s23;s24;s22s25;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s27;s27;s28;s29;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:3.1823,2.7109,0;3.5228,3.6512,0;-.8671,-3.4944,0;.8679,-3.4953,0;7.1678,.6404,0;7.4653,-1.0689,0;4.8121,2.1155,0;.868,1.5138,0;;.0007,-2.9973,0;6.8265,-.2995,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;-.8676,-4.4996,0;.8674,-4.5005,0;8.1582,.8128,0;8.4557,-.8965,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;-.0004,-5.0077,0;8.8071,.0452,0;.0012,-1.9973,0;5.8413,-.471,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.8646,-1.4969,0;5.4972,-1.4099,0;2.6052,1.5109,0;4.8533,4.7648,0;-1.7354,-4.9966,0;1.7346,-4.9984,0;8.4995,1.7527,0;9.0945,-1.6659,0;6.1476,3.23,0;-.8675,1.5031,0;-.0009,-6.0077,0;9.7923,.2167,0;.8675,-1.4978,0;5.2002,.2965,0;2.6898,2.6247,0;3.2013,4.0341,0;-1.2996,-3.2435,0;1.3007,-3.2449,0;6.8467,1.0237,0;7.2926,-1.5381,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;4.5313,5.1473,0;-2.1675,-4.7451,0;1.7358,-5.4984,0;8.1778,2.1355,0;9.5873,-1.5816,0;6.3192,3.6996,0;-1.2998,1.2518,0;-.434,-6.2575,0;9.9643,.6861,0;
Duplicates	ChEBI187544
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187544.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187544.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187544.sdf