CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2622 (706)

Formula C₂₉H₃₀O₁₃

MW 586.55

InChIKey DBOVHQOUSDWAPQ-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 14

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.18

logP 1.0569

PSA 201.67

MR 142.067

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -476.59639

PM7_Total_Energy_ev -7804.69654

PM7_Electronic_Energy_ev -82684.21174

PM7_Dipole_Debye 3.79773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 465.85

PM7_COSMO_Volue_cubic_ang 664.55

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 3.069600029325513

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},4~{R},4~{a}~{S})-8-oxo-4-vinyl-4,4~{a},5,6-tetrahydro-3~{H}-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate

SMILES c1cc(cc(c1)O)c2cc(cc(c2C(=O)OC3C(C(C(OC3OC4C(C5C(=CO4)C(=O)OCC5)C=C)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]([C@H]2C=C)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c(O)cc(cc1c1cccc(c1)O)O

InChI 1/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2

InChI_3D 1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1

AuxInfo 1/0/N:16,17,1,2,3,19,20,4,5,6,29,13,7,10,11,22,21,8,14,12,26,9,24,23,25,15,18,27,28,40,35,36,37,39,38,30,31,33,32,34,41,42/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s7;s8;d3s4;s5d6;s6d9;;d13;s14;;d16;s9;;s19;s14s19;s17s21;;s23;s23;s24;s22;s25;s26;d15;d18;s13s27;s15s20;s26s28;s10;s11;s12;s23;s24;s29;s18s25;s27s28;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s35;s36;s37;s38;s39;s40;/rC:-4.0241,-4.1458,0;-3.0391,-3.973,0;-4.3661,-5.091,0;-2.7345,-5.6812,0;-.7619,-5.3219,0;.5651,-4.204,0;-2.3926,-4.736,0;-1.4084,-4.559,0;-1.0664,-3.6138,0;-3.723,-5.8635,0;.2231,-5.1492,0;-.0779,-3.4314,0;.8679,-1.5035,0;1.7371,-1.0057,0;2.6038,-1.5046,0;.0806,2.7866,0;-.2596,1.8462,0;-2.1978,-2.2787,0;2.6012,.5067,0;3.4735,.0022,0;1.7358,0,0;.8679,.5078,0;-5.1807,-.6247,0;-5.1895,.3753,0;-4.3132,-1.1221,0;-4.3219,.883,0;;-3.4456,-.6144,0;-3.2103,2.2346,0;2.6037,-2.5046,0;-1.8604,-1.3373,0;0,-1.0057,0;3.4748,-1.0035,0;-3.4456,.3907,0;-4.0632,-6.8039,0;.8663,-5.915,0;.2623,-2.4911,0;-5.7712,-2.272,0;-6.9105,.058,0;-2.575,3.0069,0;-3.1818,-2.4572,0;-1.7228,-.3072,0;-4.3457,-3.7629,0;-2.869,-3.5029,0;-4.8586,-5.1773,0;-2.4113,-6.0627,0;-.932,-5.7921,0;1.0576,-4.1177,0;.8677,-2.0035,0;-.2415,3.169,0;.5729,2.8743,0;-.7518,1.7584,0;2.2783,.8885,0;2.922,.8902,0;3.6445,.472,0;3.966,-.0843,0;2.1697,-.2484,0;1.19,.8902,0;-5.6737,-.5412,0;-5.3637,.844,0;-4.6331,-1.5064,0;-4.6463,1.2635,0;-.1728,.4692,0;-3.2728,-1.0836,0;-3.5964,2.5522,0;-2.8241,1.9169,0;-4.5554,-6.8917,0;1.3587,-5.8279,0;-.0599,-2.1087,0;-6.2632,-2.3613,0;-7.2349,.4385,0;-2.7506,3.475,0;

Duplicates ChEBI2622

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2622.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2622.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2622.sdf

Formula	C₂₉H₃₀O₁₃
MW	586.55
InChIKey	DBOVHQOUSDWAPQ-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	14
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.18
logP	1.0569
PSA	201.67
MR	142.067
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-476.59639
PM7_Total_Energy_ev	-7804.69654
PM7_Electronic_Energy_ev	-82684.21174
PM7_Dipole_Debye	3.79773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	465.85
PM7_COSMO_Volue_cubic_ang	664.55
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	3.069600029325513
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},4~{R},4~{a}~{S})-8-oxo-4-vinyl-4,4~{a},5,6-tetrahydro-3~{H}-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate
SMILES	c1cc(cc(c1)O)c2cc(cc(c2C(=O)OC3C(C(C(OC3OC4C(C5C(=CO4)C(=O)OCC5)C=C)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]([C@H]2C=C)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c(O)cc(cc1c1cccc(c1)O)O
InChI	1/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2
InChI_3D	1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1
AuxInfo	1/0/N:16,17,1,2,3,19,20,4,5,6,29,13,7,10,11,22,21,8,14,12,26,9,24,23,25,15,18,27,28,40,35,36,37,39,38,30,31,33,32,34,41,42/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s7;s8;d3s4;s5d6;s6d9;;d13;s14;;d16;s9;;s19;s14s19;s17s21;;s23;s23;s24;s22;s25;s26;d15;d18;s13s27;s15s20;s26s28;s10;s11;s12;s23;s24;s29;s18s25;s27s28;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s35;s36;s37;s38;s39;s40;/rC:-4.0241,-4.1458,0;-3.0391,-3.973,0;-4.3661,-5.091,0;-2.7345,-5.6812,0;-.7619,-5.3219,0;.5651,-4.204,0;-2.3926,-4.736,0;-1.4084,-4.559,0;-1.0664,-3.6138,0;-3.723,-5.8635,0;.2231,-5.1492,0;-.0779,-3.4314,0;.8679,-1.5035,0;1.7371,-1.0057,0;2.6038,-1.5046,0;.0806,2.7866,0;-.2596,1.8462,0;-2.1978,-2.2787,0;2.6012,.5067,0;3.4735,.0022,0;1.7358,0,0;.8679,.5078,0;-5.1807,-.6247,0;-5.1895,.3753,0;-4.3132,-1.1221,0;-4.3219,.883,0;;-3.4456,-.6144,0;-3.2103,2.2346,0;2.6037,-2.5046,0;-1.8604,-1.3373,0;0,-1.0057,0;3.4748,-1.0035,0;-3.4456,.3907,0;-4.0632,-6.8039,0;.8663,-5.915,0;.2623,-2.4911,0;-5.7712,-2.272,0;-6.9105,.058,0;-2.575,3.0069,0;-3.1818,-2.4572,0;-1.7228,-.3072,0;-4.3457,-3.7629,0;-2.869,-3.5029,0;-4.8586,-5.1773,0;-2.4113,-6.0627,0;-.932,-5.7921,0;1.0576,-4.1177,0;.8677,-2.0035,0;-.2415,3.169,0;.5729,2.8743,0;-.7518,1.7584,0;2.2783,.8885,0;2.922,.8902,0;3.6445,.472,0;3.966,-.0843,0;2.1697,-.2484,0;1.19,.8902,0;-5.6737,-.5412,0;-5.3637,.844,0;-4.6331,-1.5064,0;-4.6463,1.2635,0;-.1728,.4692,0;-3.2728,-1.0836,0;-3.5964,2.5522,0;-2.8241,1.9169,0;-4.5554,-6.8917,0;1.3587,-5.8279,0;-.0599,-2.1087,0;-6.2632,-2.3613,0;-7.2349,.4385,0;-2.7506,3.475,0;
Duplicates	ChEBI2622
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2622.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2622.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2622.sdf