CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192846_s0 (106359)

Formula C₂₈H₃₂O₁₆

MW 624.55

InChIKey OZSVEJJFZRCNON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -4.12

logP -2.3848

PSA 280.43

MR 145.719

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -616.21063

PM7_Total_Energy_ev -8594.84756

PM7_Electronic_Energy_ev -90457.14447

PM7_Dipole_Debye 7.72694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 506.86

PM7_COSMO_Volue_cubic_ang 677.51

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 8.263

PM7_Global_Hardness_ev 4.1315

PM7_Global_Softness_ev 0.2420428415829602

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -1.032875

PM7_Electrophilicity_ev 2.9575447476703376

OPENEYE_Name 5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-8-[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(oc2c(c1=O)c(O)cc(c2[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)c1ccc(c(c1)O)OC

InChI 1/C28H32O16/c1-41-12-3-2-8(4-9(12)31)25-17(28-24(40)22(38)19(35)14(7-30)43-28)20(36)15-10(32)5-11(33)16(26(15)44-25)27-23(39)21(37)18(34)13(6-29)42-27/h2-5,13-14,18-19,21-24,27-35,37-40H,6-7H2,1H3

InChI_3D 1S/C28H32O16/c1-41-12-3-2-8(4-9(12)31)25-17(28-24(40)22(38)19(35)14(7-30)43-28)20(36)15-10(32)5-11(33)16(26(15)44-25)27-23(39)21(37)18(34)13(6-29)42-27/h2-5,13-14,18-19,21-24,27-35,37-40H,6-7H2,1H3/t13-,14+,18+,19+,21-,22+,23-,24-,27+,28+/m0/s1

AuxInfo 1/0/N:26,1,2,3,4,27,28,5,10,11,12,9,24,25,6,7,15,22,23,14,20,21,18,19,13,8,16,17,42,43,33,34,35,40,41,29,38,39,36,37,44,31,32,30/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;s5;s6;d13s14;s7;s15;s16;s17;s18;s19;s20;s21;s22;s23;;s24;s25;d14;s8s13;s16s24;s17s25;s10;s11;s12;s18;s19;s20;s21;s22;s23;s27;s28;s9s26;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:4.9988,2.8749,0;5.8638,3.3766,0;5.8651,1.3715,0;;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.7339,2.8733,0;6.7389,1.8681,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8674,3.2638,0;4.9893,-.8827,0;1.857,3.0876,0;4.3396,-1.6497,0;2.4989,3.8545,0;4.68,-2.59,0;2.1611,4.7958,0;5.6635,-2.7711,0;1.1714,4.972,0;6.3132,-2.004,0;7.5968,4.3751,0;-.3392,5.8554,0;7.8362,-1.1421,0;2.5998,-1.5032,0;2.6052,1.5109,0;.5196,4.2068,0;5.9794,-1.0559,0;7.6045,1.3674,0;.8675,-1.4978,0;-.8675,1.5031,0;3.3729,2.2131,0;2.8217,-2.5206,0;4.0167,4.7256,0;4.6702,-4.34,0;2.1656,6.5458,0;7.1741,-3.6546,0;-1.2025,6.3601,0;8.7065,-.6495,0;7.5989,3.3751,0;4.566,3.1253,0;5.8635,3.8766,0;5.8632,.8715,0;-.4327,-.2506,0;.3752,3.1758,0;5.1606,-.4129,0;1.6857,2.6179,0;4.0196,-1.2655,0;2.82,3.4713,0;4.1873,-2.675,0;2.6538,4.8809,0;5.4894,-3.2398,0;1.3441,5.4412,0;6.6321,-2.3892,0;7.0968,4.374,0;8.0968,4.3761,0;7.5958,4.8751,0;-.5916,5.4237,0;-.0868,6.287,0;7.5899,-.7069,0;8.0825,-1.5772,0;8.0378,1.617,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8058,2.4633,0;2.8203,-3.0206,0;4.0179,5.2256,0;4.2358,-4.5875,0;2.5992,6.7947,0;7.1713,-4.1545,0;-1.6369,6.1126,0;8.7108,-.1495,0;

Duplicates ChEBI192846_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192846_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192846_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192846_s0.sdf

Formula	C₂₈H₃₂O₁₆
MW	624.55
InChIKey	OZSVEJJFZRCNON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-4.12
logP	-2.3848
PSA	280.43
MR	145.719
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-616.21063
PM7_Total_Energy_ev	-8594.84756
PM7_Electronic_Energy_ev	-90457.14447
PM7_Dipole_Debye	7.72694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	506.86
PM7_COSMO_Volue_cubic_ang	677.51
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	8.263
PM7_Global_Hardness_ev	4.1315
PM7_Global_Softness_ev	0.2420428415829602
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-1.032875
PM7_Electrophilicity_ev	2.9575447476703376
OPENEYE_Name	5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-8-[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(oc2c(c1=O)c(O)cc(c2[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)c1ccc(c(c1)O)OC
InChI	1/C28H32O16/c1-41-12-3-2-8(4-9(12)31)25-17(28-24(40)22(38)19(35)14(7-30)43-28)20(36)15-10(32)5-11(33)16(26(15)44-25)27-23(39)21(37)18(34)13(6-29)42-27/h2-5,13-14,18-19,21-24,27-35,37-40H,6-7H2,1H3
InChI_3D	1S/C28H32O16/c1-41-12-3-2-8(4-9(12)31)25-17(28-24(40)22(38)19(35)14(7-30)43-28)20(36)15-10(32)5-11(33)16(26(15)44-25)27-23(39)21(37)18(34)13(6-29)42-27/h2-5,13-14,18-19,21-24,27-35,37-40H,6-7H2,1H3/t13-,14+,18+,19+,21-,22+,23-,24-,27+,28+/m0/s1
AuxInfo	1/0/N:26,1,2,3,4,27,28,5,10,11,12,9,24,25,6,7,15,22,23,14,20,21,18,19,13,8,16,17,42,43,33,34,35,40,41,29,38,39,36,37,44,31,32,30/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;s5;s6;d13s14;s7;s15;s16;s17;s18;s19;s20;s21;s22;s23;;s24;s25;d14;s8s13;s16s24;s17s25;s10;s11;s12;s18;s19;s20;s21;s22;s23;s27;s28;s9s26;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:4.9988,2.8749,0;5.8638,3.3766,0;5.8651,1.3715,0;;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.7339,2.8733,0;6.7389,1.8681,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8674,3.2638,0;4.9893,-.8827,0;1.857,3.0876,0;4.3396,-1.6497,0;2.4989,3.8545,0;4.68,-2.59,0;2.1611,4.7958,0;5.6635,-2.7711,0;1.1714,4.972,0;6.3132,-2.004,0;7.5968,4.3751,0;-.3392,5.8554,0;7.8362,-1.1421,0;2.5998,-1.5032,0;2.6052,1.5109,0;.5196,4.2068,0;5.9794,-1.0559,0;7.6045,1.3674,0;.8675,-1.4978,0;-.8675,1.5031,0;3.3729,2.2131,0;2.8217,-2.5206,0;4.0167,4.7256,0;4.6702,-4.34,0;2.1656,6.5458,0;7.1741,-3.6546,0;-1.2025,6.3601,0;8.7065,-.6495,0;7.5989,3.3751,0;4.566,3.1253,0;5.8635,3.8766,0;5.8632,.8715,0;-.4327,-.2506,0;.3752,3.1758,0;5.1606,-.4129,0;1.6857,2.6179,0;4.0196,-1.2655,0;2.82,3.4713,0;4.1873,-2.675,0;2.6538,4.8809,0;5.4894,-3.2398,0;1.3441,5.4412,0;6.6321,-2.3892,0;7.0968,4.374,0;8.0968,4.3761,0;7.5958,4.8751,0;-.5916,5.4237,0;-.0868,6.287,0;7.5899,-.7069,0;8.0825,-1.5772,0;8.0378,1.617,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8058,2.4633,0;2.8203,-3.0206,0;4.0179,5.2256,0;4.2358,-4.5875,0;2.5992,6.7947,0;7.1713,-4.1545,0;-1.6369,6.1126,0;8.7108,-.1495,0;
Duplicates	ChEBI192846_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192846_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192846_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192846_s0.sdf