CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187692_s0 (102098)

Formula C₂₆H₂₄O₁₃

MW 544.47

InChIKey NJIPOSKZXKMYEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.95

logP 0.5308

PSA 234.67

MR 130.712

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -478.70266

PM7_Total_Energy_ev -7356.01374

PM7_Electronic_Energy_ev -66751.11984

PM7_Dipole_Debye 4.28422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.396

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 487.02

PM7_COSMO_Volue_cubic_ang 583.11

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 9.396

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -5.2765

PM7_Electronigativity_ev 5.2765

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 3.3792271210098312

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-phenyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OCC2C(C(C(C(O2)c3c(cc(c(c3O)C(=O)c4ccc(c(c4)O)O)O)O)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)C(=O)OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O)C(=O)c1ccc(c(c1)O)O)O

InChI 1/C26H24O13/c27-12-4-1-10(2-5-12)26(37)38-9-17-21(33)23(35)24(36)25(39-17)19-16(31)8-15(30)18(22(19)34)20(32)11-3-6-13(28)14(29)7-11/h1-8,17,21,23-25,27-31,33-36H,9H2

InChI_3D 1S/C26H24O13/c27-12-4-1-10(2-5-12)26(37)38-9-17-21(33)23(35)24(36)25(39-17)19-16(31)8-15(30)18(22(19)34)20(32)11-3-6-13(28)14(29)7-11/h1-8,17,21,23-25,27-31,33-36H,9H2/t17-,21-,23-,24+,25-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,26,9,10,13,14,15,16,17,25,11,12,19,24,18,23,22,21,20,30,31,32,33,34,27,38,35,37,36,28,39,29/E:(1,2)(4,5)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3d7;;;s4d5;s6;s7d14;d8s11;s8d12;d11s12;s10s11;s9;s12;s21;s22;s23;s24;s25;d19;d20;s21s25;s13;s14;s15;s16;s17;s18;s22;s23;s24;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s21;s22;s23;s24;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:.8821,6.5568,0;2.5102,5.957,0;-6.6317,-.3863,0;1.2297,7.5,0;2.8577,6.9002,0;-7.618,-.5518,0;-6.3397,-2.0967,0;-4.2202,1.7905,0;1.5242,5.79,0;-5.9908,-1.1539,0;-3.9205,.0815,0;-2.5903,1.1954,0;2.2192,7.6765,0;-7.9668,-1.4945,0;-7.3295,-2.2717,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;-4.2662,-.8568,0;1.1784,4.8517,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-3.6264,-1.6254,0;.193,4.6819,0;0,2.0104,0;2.5649,8.6148,0;-8.9531,-1.6599,0;-7.6765,-3.2095,0;-5.5511,.6809,0;-2.8941,2.9059,0;-2.2874,-.5175,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;.3895,6.4712,0;2.8295,5.5722,0;-6.4582,.0826,0;.9086,7.8833,0;3.3507,6.9836,0;-7.9367,-.1666,0;-6.0192,-2.4805,0;-4.5412,2.1739,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;2.245,8.9991,0;-9.2712,-1.2742,0;-8.1694,-3.2937,0;-5.8716,1.0647,0;-2.4017,2.993,0;-2.4589,-.9871,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI187692_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187692_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187692_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187692_s0.sdf

Formula	C₂₆H₂₄O₁₃
MW	544.47
InChIKey	NJIPOSKZXKMYEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.95
logP	0.5308
PSA	234.67
MR	130.712
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-478.70266
PM7_Total_Energy_ev	-7356.01374
PM7_Electronic_Energy_ev	-66751.11984
PM7_Dipole_Debye	4.28422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.396
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	487.02
PM7_COSMO_Volue_cubic_ang	583.11
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	9.396
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-5.2765
PM7_Electronigativity_ev	5.2765
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	3.3792271210098312
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-phenyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OCC2C(C(C(C(O2)c3c(cc(c(c3O)C(=O)c4ccc(c(c4)O)O)O)O)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O)C(=O)c1ccc(c(c1)O)O)O
InChI	1/C26H24O13/c27-12-4-1-10(2-5-12)26(37)38-9-17-21(33)23(35)24(36)25(39-17)19-16(31)8-15(30)18(22(19)34)20(32)11-3-6-13(28)14(29)7-11/h1-8,17,21,23-25,27-31,33-36H,9H2
InChI_3D	1S/C26H24O13/c27-12-4-1-10(2-5-12)26(37)38-9-17-21(33)23(35)24(36)25(39-17)19-16(31)8-15(30)18(22(19)34)20(32)11-3-6-13(28)14(29)7-11/h1-8,17,21,23-25,27-31,33-36H,9H2/t17-,21-,23-,24+,25-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,26,9,10,13,14,15,16,17,25,11,12,19,24,18,23,22,21,20,30,31,32,33,34,27,38,35,37,36,28,39,29/E:(1,2)(4,5)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3d7;;;s4d5;s6;s7d14;d8s11;s8d12;d11s12;s10s11;s9;s12;s21;s22;s23;s24;s25;d19;d20;s21s25;s13;s14;s15;s16;s17;s18;s22;s23;s24;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s21;s22;s23;s24;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:.8821,6.5568,0;2.5102,5.957,0;-6.6317,-.3863,0;1.2297,7.5,0;2.8577,6.9002,0;-7.618,-.5518,0;-6.3397,-2.0967,0;-4.2202,1.7905,0;1.5242,5.79,0;-5.9908,-1.1539,0;-3.9205,.0815,0;-2.5903,1.1954,0;2.2192,7.6765,0;-7.9668,-1.4945,0;-7.3295,-2.2717,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;-4.2662,-.8568,0;1.1784,4.8517,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-3.6264,-1.6254,0;.193,4.6819,0;0,2.0104,0;2.5649,8.6148,0;-8.9531,-1.6599,0;-7.6765,-3.2095,0;-5.5511,.6809,0;-2.8941,2.9059,0;-2.2874,-.5175,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;.3895,6.4712,0;2.8295,5.5722,0;-6.4582,.0826,0;.9086,7.8833,0;3.3507,6.9836,0;-7.9367,-.1666,0;-6.0192,-2.4805,0;-4.5412,2.1739,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;2.245,8.9991,0;-9.2712,-1.2742,0;-8.1694,-3.2937,0;-5.8716,1.0647,0;-2.4017,2.993,0;-2.4589,-.9871,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI187692_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187692_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187692_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187692_s0.sdf