CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188936 (103216)

Formula C₂₆H₂₅O₁₁

MW 513.48

InChIKey BZMBZYHOJLRPNO-YSMRTAEANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 11

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.7

logP 2.0781

PSA 187.89

MR 127.388

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -500.09758

PM7_Total_Energy_ev -6782.90107

PM7_Electronic_Energy_ev -64422.39025

PM7_Dipole_Debye 19.71629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.67

PM7_LUMO_Energy_ev 1.15

PM7_COSMO_Area_square_ang 447.86

PM7_COSMO_Volue_cubic_ang 563.5

PM7_Electron_Affinity_ev -1.15

PM7_Ionization_Energy_ev 5.67

PM7_Energy_Gap_ev 6.82

PM7_Global_Hardness_ev 3.41

PM7_Global_Softness_ev 0.2932551319648094

PM7_Chemical_Potential_ev -2.26

PM7_Electronigativity_ev 2.26

PM7_Back_Donation_Energy_ev -0.8525

PM7_Electrophilicity_ev 0.7489149560117302

OPENEYE_Name 2-[(3~{S},3~{a}~{S},9~{a}~{R})-7-acetyl-9~{a}-[(3-acetyl-2,6-dihydroxy-5-methyl-phenyl)methyl]-3~{a},8-dihydroxy-5-methyl-1-oxo-3,9-dihydrofuro[3,4-b]chromen-3-yl]acetate

SMILES c1c(c(c2c(c1C)OC3(C(OC(=O)C3(C2)Cc4c(c(cc(c4O)C)C(=O)C)O)CC(=O)[O-])O)O)C(=O)C

Canonical_SMILES OC(=O)C[C@@H]1OC(=O)[C@]2([C@]1(O)Oc1c(C)cc(c(c1C2)O)C(=O)C)Cc1c(O)c(C)cc(c1O)C(=O)C

InChI 1/C26H26O11/c1-10-5-14(12(3)27)21(32)16(20(10)31)8-25-9-17-22(33)15(13(4)28)6-11(2)23(17)37-26(25,35)18(7-19(29)30)36-24(25)34/h5-6,18,31-33,35H,7-9H2,1-4H3,(H,29,30)/p-1/fC26H25O11/q-1

InChI_3D 1S/C26H26O11/c1-10-5-14(12(3)27)21(32)16(20(10)31)8-25-9-17-22(33)15(13(4)28)6-11(2)23(17)37-26(25,35)18(7-19(29)30)36-24(25)34/h5-6,18,31-33,35H,7-9H2,1-4H3,(H,29,30)/t18-,25-,26+/m0/s1

AuxInfo 1/1/N:22,21,24,23,2,1,26,25,17,7,6,15,14,4,3,8,5,18,16,12,11,10,9,13,19,20,30,29,27,31,36,35,34,28,37,33,32/E:(29,30)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;s5d6;s3d5;s4d8;d7s8;;s3;s4;;s5;;s13s17;s18s19;s6;s7;s14;s15;s8s19;s16s18;s16;d13;d14;d15;d16;s9s20;s13s18;s10;s11;s12;s20;s1;s2;s17;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s34;s35;s36;s37;/rC:;3.9696,5.7345,0;0,1.0057,0;3.0576,5.3241,0;1.7357,1.0057,0;.8679,-.4978,0;4.7834,5.1445,0;3.7651,3.7398,0;1.7371,0,0;.8679,1.5135,0;2.9513,4.3298,0;4.6853,4.1442,0;4.4313,1.3165,0;-.8675,1.5032,0;2.248,5.911,0;6.8118,-1.69,0;2.6012,1.5124,0;4.4307,-.3142,0;3.4726,1.0054,0;3.4722,-.0024,0;.8676,-1.4978,0;5.6953,5.555,0;-1.732,1.0007,0;1.3349,5.5033,0;3.6588,2.7455,0;5.9459,-1.1897,0;7.678,-1.1903,0;4.7406,2.2674,0;-.8704,2.5032,0;2.3514,6.9057,0;6.8115,-2.69,0;2.6037,-.4989,0;5.0234,.501,0;.8679,2.5135,0;2.0376,3.9233,0;5.495,3.5573,0;3.6511,-1.7432,0;-.4327,-.2506,0;4.0206,6.2319,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2272,-.7709,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;5.4901,6.0109,0;5.9005,5.099,0;6.1513,5.7602,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;1.5387,5.0467,0;1.131,5.9598,0;.8783,5.2994,0;3.1616,2.7987,0;4.1559,2.6923,0;5.6958,-1.6226,0;6.1961,-.7568,0;.4349,2.7635,0;1.9851,3.4261,0;5.9516,3.7612,0;3.2459,-2.0362,0;

Duplicates ChEBI188936

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188936.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188936.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188936.sdf

Formula	C₂₆H₂₅O₁₁
MW	513.48
InChIKey	BZMBZYHOJLRPNO-YSMRTAEANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	11
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.7
logP	2.0781
PSA	187.89
MR	127.388
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-500.09758
PM7_Total_Energy_ev	-6782.90107
PM7_Electronic_Energy_ev	-64422.39025
PM7_Dipole_Debye	19.71629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.67
PM7_LUMO_Energy_ev	1.15
PM7_COSMO_Area_square_ang	447.86
PM7_COSMO_Volue_cubic_ang	563.5
PM7_Electron_Affinity_ev	-1.15
PM7_Ionization_Energy_ev	5.67
PM7_Energy_Gap_ev	6.82
PM7_Global_Hardness_ev	3.41
PM7_Global_Softness_ev	0.2932551319648094
PM7_Chemical_Potential_ev	-2.26
PM7_Electronigativity_ev	2.26
PM7_Back_Donation_Energy_ev	-0.8525
PM7_Electrophilicity_ev	0.7489149560117302
OPENEYE_Name	2-[(3~{S},3~{a}~{S},9~{a}~{R})-7-acetyl-9~{a}-[(3-acetyl-2,6-dihydroxy-5-methyl-phenyl)methyl]-3~{a},8-dihydroxy-5-methyl-1-oxo-3,9-dihydrofuro[3,4-b]chromen-3-yl]acetate
SMILES	c1c(c(c2c(c1C)OC3(C(OC(=O)C3(C2)Cc4c(c(cc(c4O)C)C(=O)C)O)CC(=O)[O-])O)O)C(=O)C
Canonical_SMILES	OC(=O)C[C@@H]1OC(=O)[C@]2([C@]1(O)Oc1c(C)cc(c(c1C2)O)C(=O)C)Cc1c(O)c(C)cc(c1O)C(=O)C
InChI	1/C26H26O11/c1-10-5-14(12(3)27)21(32)16(20(10)31)8-25-9-17-22(33)15(13(4)28)6-11(2)23(17)37-26(25,35)18(7-19(29)30)36-24(25)34/h5-6,18,31-33,35H,7-9H2,1-4H3,(H,29,30)/p-1/fC26H25O11/q-1
InChI_3D	1S/C26H26O11/c1-10-5-14(12(3)27)21(32)16(20(10)31)8-25-9-17-22(33)15(13(4)28)6-11(2)23(17)37-26(25,35)18(7-19(29)30)36-24(25)34/h5-6,18,31-33,35H,7-9H2,1-4H3,(H,29,30)/t18-,25-,26+/m0/s1
AuxInfo	1/1/N:22,21,24,23,2,1,26,25,17,7,6,15,14,4,3,8,5,18,16,12,11,10,9,13,19,20,30,29,27,31,36,35,34,28,37,33,32/E:(29,30)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;s5d6;s3d5;s4d8;d7s8;;s3;s4;;s5;;s13s17;s18s19;s6;s7;s14;s15;s8s19;s16s18;s16;d13;d14;d15;d16;s9s20;s13s18;s10;s11;s12;s20;s1;s2;s17;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s34;s35;s36;s37;/rC:;3.9696,5.7345,0;0,1.0057,0;3.0576,5.3241,0;1.7357,1.0057,0;.8679,-.4978,0;4.7834,5.1445,0;3.7651,3.7398,0;1.7371,0,0;.8679,1.5135,0;2.9513,4.3298,0;4.6853,4.1442,0;4.4313,1.3165,0;-.8675,1.5032,0;2.248,5.911,0;6.8118,-1.69,0;2.6012,1.5124,0;4.4307,-.3142,0;3.4726,1.0054,0;3.4722,-.0024,0;.8676,-1.4978,0;5.6953,5.555,0;-1.732,1.0007,0;1.3349,5.5033,0;3.6588,2.7455,0;5.9459,-1.1897,0;7.678,-1.1903,0;4.7406,2.2674,0;-.8704,2.5032,0;2.3514,6.9057,0;6.8115,-2.69,0;2.6037,-.4989,0;5.0234,.501,0;.8679,2.5135,0;2.0376,3.9233,0;5.495,3.5573,0;3.6511,-1.7432,0;-.4327,-.2506,0;4.0206,6.2319,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2272,-.7709,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;5.4901,6.0109,0;5.9005,5.099,0;6.1513,5.7602,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;1.5387,5.0467,0;1.131,5.9598,0;.8783,5.2994,0;3.1616,2.7987,0;4.1559,2.6923,0;5.6958,-1.6226,0;6.1961,-.7568,0;.4349,2.7635,0;1.9851,3.4261,0;5.9516,3.7612,0;3.2459,-2.0362,0;
Duplicates	ChEBI188936
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188936.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188936.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188936.sdf