CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192579 (106136)

Formula C₂₉H₃₂O₁₆

MW 636.56

InChIKey FIMKKXUVGBDUNE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.01

logP -1.7998

PSA 236.43

MR 147.004

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -559.02623

PM7_Total_Energy_ev -8715.6813

PM7_Electronic_Energy_ev -88871.84844

PM7_Dipole_Debye 4.12689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 531.36

PM7_COSMO_Volue_cubic_ang 688.3

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 2.9693867240738445

OPENEYE_Name 9-methoxy-7-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one

SMILES c1cc(ccc1c2coc3cc4c(c(c3c2=O)OC)OCO4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)c3coc4c(c3=O)c(OC)c3c(c4)OCO3)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C29H32O16/c1-38-27-18-14(6-15-26(27)42-10-41-15)39-8-13(19(18)31)11-2-4-12(5-3-11)43-29-25(37)23(35)21(33)17(45-29)9-40-28-24(36)22(34)20(32)16(7-30)44-28/h2-6,8,16-17,20-25,28-30,32-37H,7,9-10H2,1H3

InChI_3D 1S/C29H32O16/c1-38-27-18-14(6-15-26(27)42-10-41-15)39-8-13(19(18)31)11-2-4-12(5-3-11)43-29-25(37)23(35)21(33)17(45-29)9-40-28-24(36)22(34)20(32)16(7-30)44-28/h2-6,8,16-17,20-25,28-30,32-37H,7,9-10H2,1H3/t16-,17-,20-,21-,22+,23+,24-,25-,28-,29-/m1/s1

AuxInfo 1/0/N:27,1,2,3,4,5,28,13,29,16,6,11,14,8,9,23,24,7,15,20,19,18,17,22,21,10,12,26,25,42,30,39,38,37,36,41,40,44,31,45,32,33,43,35,34/E:(2,3)(4,5)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s5;d9;s3d4;d7s10;;s6d13;s7s14;;;;s17;s18;s17;s18;s20;s19;s21;s22;;s23;s24;d15;s8s13;s9s16;s10s16;s24s25;s23s26;s17;s18;s19;s20;s21;s22;s28;s11s25;s12s27;s26s29;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s36;s37;s38;s39;s40;s41;s42;/rC:-1.7306,.9982,0;-.8675,2.5032,0;-2.6026,1.4982,0;-1.7394,3.0033,0;2.6037,-.4989,0;-.8675,1.5032,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-2.6114,2.5034,0;2.6012,1.5124,0;;0,1.0057,0;.8679,1.5135,0;5.0234,.501,0;-5.9698,1.8937,0;-3.5902,8.6572,0;-6.321,2.8301,0;-2.7155,8.1725,0;-4.9843,1.7239,0;-4.4503,8.147,0;-2.7007,7.1674,0;-5.6801,3.6045,0;-4.3435,2.4983,0;-4.4356,7.1419,0;3.4652,3.0136,0;-2.0717,5.5344,0;-5.0993,5.2553,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-4.6881,3.4425,0;-3.5607,6.647,0;-5.9596,.1437,0;-4.7334,9.9822,0;-7.8288,1.9418,0;-2.1444,9.8267,0;-4.1154,1.229,0;-6.1694,7.8195,0;-1.7122,4.6012,0;-3.4789,3.0008,0;2.5998,2.5124,0;-4.7674,6.1986,0;-1.7284,.4982,0;-.4348,2.7538,0;-3.0341,1.2457,0;-1.7394,3.5033,0;2.6029,-.9989,0;-.4327,-.2506,0;5.3951,.8354,0;5.3949,.1663,0;-6.4616,1.803,0;-3.2749,9.0452,0;-6.6454,3.2106,0;-2.2218,8.0934,0;-5.153,1.2532,0;-4.6273,8.6146,0;-2.2099,7.2624,0;-6.1153,3.8507,0;-4.0202,2.1169,0;-4.929,7.2225,0;3.2146,3.4462,0;3.7158,2.5809,0;3.8979,3.2642,0;-1.6051,5.7141,0;-2.5383,5.3547,0;-5.571,5.4212,0;-4.6277,5.0893,0;-6.3911,-.1088,0;-4.5689,10.4544,0;-8.264,2.188,0;-1.6535,9.9217,0;-4.1125,.729,0;-6.496,8.1981,0;-1.2183,4.5236,0;

Duplicates ChEBI192579

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192579.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192579.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192579.sdf

Formula	C₂₉H₃₂O₁₆
MW	636.56
InChIKey	FIMKKXUVGBDUNE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.01
logP	-1.7998
PSA	236.43
MR	147.004
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-559.02623
PM7_Total_Energy_ev	-8715.6813
PM7_Electronic_Energy_ev	-88871.84844
PM7_Dipole_Debye	4.12689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	531.36
PM7_COSMO_Volue_cubic_ang	688.3
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	2.9693867240738445
OPENEYE_Name	9-methoxy-7-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES	c1cc(ccc1c2coc3cc4c(c(c3c2=O)OC)OCO4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)c3coc4c(c3=O)c(OC)c3c(c4)OCO3)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C29H32O16/c1-38-27-18-14(6-15-26(27)42-10-41-15)39-8-13(19(18)31)11-2-4-12(5-3-11)43-29-25(37)23(35)21(33)17(45-29)9-40-28-24(36)22(34)20(32)16(7-30)44-28/h2-6,8,16-17,20-25,28-30,32-37H,7,9-10H2,1H3
InChI_3D	1S/C29H32O16/c1-38-27-18-14(6-15-26(27)42-10-41-15)39-8-13(19(18)31)11-2-4-12(5-3-11)43-29-25(37)23(35)21(33)17(45-29)9-40-28-24(36)22(34)20(32)16(7-30)44-28/h2-6,8,16-17,20-25,28-30,32-37H,7,9-10H2,1H3/t16-,17-,20-,21-,22+,23+,24-,25-,28-,29-/m1/s1
AuxInfo	1/0/N:27,1,2,3,4,5,28,13,29,16,6,11,14,8,9,23,24,7,15,20,19,18,17,22,21,10,12,26,25,42,30,39,38,37,36,41,40,44,31,45,32,33,43,35,34/E:(2,3)(4,5)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s5;d9;s3d4;d7s10;;s6d13;s7s14;;;;s17;s18;s17;s18;s20;s19;s21;s22;;s23;s24;d15;s8s13;s9s16;s10s16;s24s25;s23s26;s17;s18;s19;s20;s21;s22;s28;s11s25;s12s27;s26s29;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s36;s37;s38;s39;s40;s41;s42;/rC:-1.7306,.9982,0;-.8675,2.5032,0;-2.6026,1.4982,0;-1.7394,3.0033,0;2.6037,-.4989,0;-.8675,1.5032,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-2.6114,2.5034,0;2.6012,1.5124,0;;0,1.0057,0;.8679,1.5135,0;5.0234,.501,0;-5.9698,1.8937,0;-3.5902,8.6572,0;-6.321,2.8301,0;-2.7155,8.1725,0;-4.9843,1.7239,0;-4.4503,8.147,0;-2.7007,7.1674,0;-5.6801,3.6045,0;-4.3435,2.4983,0;-4.4356,7.1419,0;3.4652,3.0136,0;-2.0717,5.5344,0;-5.0993,5.2553,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-4.6881,3.4425,0;-3.5607,6.647,0;-5.9596,.1437,0;-4.7334,9.9822,0;-7.8288,1.9418,0;-2.1444,9.8267,0;-4.1154,1.229,0;-6.1694,7.8195,0;-1.7122,4.6012,0;-3.4789,3.0008,0;2.5998,2.5124,0;-4.7674,6.1986,0;-1.7284,.4982,0;-.4348,2.7538,0;-3.0341,1.2457,0;-1.7394,3.5033,0;2.6029,-.9989,0;-.4327,-.2506,0;5.3951,.8354,0;5.3949,.1663,0;-6.4616,1.803,0;-3.2749,9.0452,0;-6.6454,3.2106,0;-2.2218,8.0934,0;-5.153,1.2532,0;-4.6273,8.6146,0;-2.2099,7.2624,0;-6.1153,3.8507,0;-4.0202,2.1169,0;-4.929,7.2225,0;3.2146,3.4462,0;3.7158,2.5809,0;3.8979,3.2642,0;-1.6051,5.7141,0;-2.5383,5.3547,0;-5.571,5.4212,0;-4.6277,5.0893,0;-6.3911,-.1088,0;-4.5689,10.4544,0;-8.264,2.188,0;-1.6535,9.9217,0;-4.1125,.729,0;-6.496,8.1981,0;-1.2183,4.5236,0;
Duplicates	ChEBI192579
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192579.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192579.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192579.sdf