CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191677 (105448)

Formula C₂₈H₃₀O₁₅

MW 606.54

InChIKey IJUKPRHUCJJFTO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 15

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.12

logP -0.9144

PSA 235.04

MR 142.301

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -557.17571

PM7_Total_Energy_ev -8272.45134

PM7_Electronic_Energy_ev -79461.55347

PM7_Dipole_Debye 3.71497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 540.27

PM7_COSMO_Volue_cubic_ang 660.34

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -5.278

PM7_Electronigativity_ev 5.278

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 3.313976207470854

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-5-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl acetate

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC(=O)C)O)O)OC5C(C(CO5)(CO)O)O)O

Canonical_SMILES OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O

InChI 1/C28H30O15/c1-12(30)38-9-20-22(34)23(35)24(43-27-25(36)28(37,10-29)11-39-27)26(42-20)40-15-6-16(32)21-17(33)8-18(41-19(21)7-15)13-2-4-14(31)5-3-13/h2-8,20,22-27,29,31-32,34-37H,9-11H2,1H3

InChI_3D 1S/C28H30O15/c1-12(30)38-9-20-22(34)23(35)24(43-27-25(36)28(37,10-29)11-39-27)26(42-20)40-15-6-16(32)21-17(33)8-18(41-19(21)7-15)13-2-4-14(31)5-3-13/h2-8,20,22-27,29,31-32,34-37H,9-11H2,1H3/t20-,22-,23+,24-,25+,26-,27+,28-/m1/s1

AuxInfo 1/0/N:26,1,2,3,4,6,5,13,27,28,17,16,7,10,11,12,15,14,9,22,8,19,18,20,21,23,24,25,40,30,34,35,29,37,36,38,39,42,32,41,31,33,43/E:(2,3)(4,5)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;;s18;s18;;s19;s20;s21;s17s21;s16;s22;s25;d15;d16;s9s14;s17s24;s22s23;s10;s12;s18;s19;s21;s25;s28;s11s23;s16s27;s20s24;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s28;s28;s34;s35;s36;s37;s38;s39;s40;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.2264,-3.5879,0;-4.0309,6.1801,0;-3.713,.2595,0;-3.0731,-.509,0;-3.3728,1.1999,0;-4.3671,4.5934,0;-2.083,-.3354,0;-2.3827,1.3736,0;-3.3729,4.6999,0;-4.7739,5.5085,0;-1.2293,-4.5879,0;-2.0881,-2.0854,0;-5.804,6.9232,0;2.5998,-1.5032,0;-.359,-3.0904,0;2.6052,1.5109,0;-3.161,5.6776,0;-1.7328,.6068,0;6.9552,3.0005,0;.8675,-1.4978,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;-6.0313,4.0521,0;-5.6399,5.0083,0;-6.3927,7.7316,0;-1.5182,1.8762,0;-2.091,-3.0853,0;-3.3728,2.9499,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.7372,6.5847,0;-4.4028,6.5142,0;-4.0351,-.1229,0;-2.903,-.9792,0;-3.8653,1.2863,0;-4.2626,4.1044,0;-1.591,-.4246,0;-2.5542,1.8432,0;-2.8757,4.6467,0;-1.7293,-4.5864,0;-.7293,-4.5893,0;-1.2308,-5.0879,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;-5.3998,7.2175,0;-6.2082,6.6289,0;6.9563,3.5005,0;1.3004,-1.748,0;-5.6615,.8845,0;-4.5926,-1.8796,0;-6.1351,3.563,0;-6.0729,5.2582,0;-6.1898,8.1886,0;

Duplicates ChEBI191677

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191677.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191677.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191677.sdf

Formula	C₂₈H₃₀O₁₅
MW	606.54
InChIKey	IJUKPRHUCJJFTO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	15
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.12
logP	-0.9144
PSA	235.04
MR	142.301
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-557.17571
PM7_Total_Energy_ev	-8272.45134
PM7_Electronic_Energy_ev	-79461.55347
PM7_Dipole_Debye	3.71497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	540.27
PM7_COSMO_Volue_cubic_ang	660.34
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-5.278
PM7_Electronigativity_ev	5.278
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	3.313976207470854
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-5-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC(=O)C)O)O)OC5C(C(CO5)(CO)O)O)O
Canonical_SMILES	OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O
InChI	1/C28H30O15/c1-12(30)38-9-20-22(34)23(35)24(43-27-25(36)28(37,10-29)11-39-27)26(42-20)40-15-6-16(32)21-17(33)8-18(41-19(21)7-15)13-2-4-14(31)5-3-13/h2-8,20,22-27,29,31-32,34-37H,9-11H2,1H3
InChI_3D	1S/C28H30O15/c1-12(30)38-9-20-22(34)23(35)24(43-27-25(36)28(37,10-29)11-39-27)26(42-20)40-15-6-16(32)21-17(33)8-18(41-19(21)7-15)13-2-4-14(31)5-3-13/h2-8,20,22-27,29,31-32,34-37H,9-11H2,1H3/t20-,22-,23+,24-,25+,26-,27+,28-/m1/s1
AuxInfo	1/0/N:26,1,2,3,4,6,5,13,27,28,17,16,7,10,11,12,15,14,9,22,8,19,18,20,21,23,24,25,40,30,34,35,29,37,36,38,39,42,32,41,31,33,43/E:(2,3)(4,5)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;;s18;s18;;s19;s20;s21;s17s21;s16;s22;s25;d15;d16;s9s14;s17s24;s22s23;s10;s12;s18;s19;s21;s25;s28;s11s23;s16s27;s20s24;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s28;s28;s34;s35;s36;s37;s38;s39;s40;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.2264,-3.5879,0;-4.0309,6.1801,0;-3.713,.2595,0;-3.0731,-.509,0;-3.3728,1.1999,0;-4.3671,4.5934,0;-2.083,-.3354,0;-2.3827,1.3736,0;-3.3729,4.6999,0;-4.7739,5.5085,0;-1.2293,-4.5879,0;-2.0881,-2.0854,0;-5.804,6.9232,0;2.5998,-1.5032,0;-.359,-3.0904,0;2.6052,1.5109,0;-3.161,5.6776,0;-1.7328,.6068,0;6.9552,3.0005,0;.8675,-1.4978,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;-6.0313,4.0521,0;-5.6399,5.0083,0;-6.3927,7.7316,0;-1.5182,1.8762,0;-2.091,-3.0853,0;-3.3728,2.9499,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.7372,6.5847,0;-4.4028,6.5142,0;-4.0351,-.1229,0;-2.903,-.9792,0;-3.8653,1.2863,0;-4.2626,4.1044,0;-1.591,-.4246,0;-2.5542,1.8432,0;-2.8757,4.6467,0;-1.7293,-4.5864,0;-.7293,-4.5893,0;-1.2308,-5.0879,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;-5.3998,7.2175,0;-6.2082,6.6289,0;6.9563,3.5005,0;1.3004,-1.748,0;-5.6615,.8845,0;-4.5926,-1.8796,0;-6.1351,3.563,0;-6.0729,5.2582,0;-6.1898,8.1886,0;
Duplicates	ChEBI191677
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191677.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191677.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191677.sdf