CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193277_s0 (106642)

Formula C₂₉H₃₄O₁₆

MW 638.58

InChIKey GEVYZCAPWHGAOB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.21

logP -1.8143

PSA 247.43

MR 149.456

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -598.16538

PM7_Total_Energy_ev -8743.76704

PM7_Electronic_Energy_ev -91311.79224

PM7_Dipole_Debye 4.5709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 533.68

PM7_COSMO_Volue_cubic_ang 696.39

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 3.173209801153799

OPENEYE_Name 5-hydroxy-6,7-dimethoxy-3-[4-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxyphenyl]chromen-4-one

SMILES c1cc(ccc1c2coc3cc(c(c(c3c2=O)O)OC)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)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(O)c(c(c4)OC)OC)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C29H34O16/c1-39-15-7-14-18(22(34)27(15)40-2)19(31)13(9-41-14)11-3-5-12(6-4-11)43-29-26(38)24(36)21(33)17(45-29)10-42-28-25(37)23(35)20(32)16(8-30)44-28/h3-7,9,16-17,20-21,23-26,28-30,32-38H,8,10H2,1-2H3

InChI_3D 1S/C29H34O16/c1-39-15-7-14-18(22(34)27(15)40-2)19(31)13(9-41-14)11-3-5-12(6-4-11)43-29-26(38)24(36)21(33)17(45-29)10-42-28-25(37)23(35)20(32)16(8-30)44-28/h3-7,9,16-17,20-21,23-26,28-30,32-38H,8,10H2,1-2H3/t16-,17+,20+,21-,23-,24-,25-,26-,28+,29-/m0/s1

AuxInfo 1/0/N:26,27,1,2,3,4,5,28,13,29,6,9,14,8,10,22,23,7,15,19,18,11,17,16,21,20,12,25,24,41,30,38,37,34,36,35,40,39,43,44,31,45,42,33,32/E:(3,4)(5,6)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s14;;;s16;s17;s16;s17;s19;s18;s20;s21;;;s22;s23;d15;s8s13;s23s24;s22s25;s11;s16;s17;s18;s19;s20;s21;s28;s9s24;s10s26;s12s27;s25s29;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;s36;s37;s38;s39;s40;s41;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;9.4409,-.9248,0;7.0237,-7.675,0;9.7868,-1.8631,0;6.1517,-7.1854,0;8.4564,-.7496,0;7.8866,-7.1696,0;6.1425,-6.1803,0;9.1417,-2.634,0;7.8112,-1.5204,0;7.8774,-6.1644,0;-1.732,1.0005,0;-.8639,-1.5013,0;5.5225,-4.5438,0;8.5517,-4.2815,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.1506,-2.4665,0;7.0053,-5.6647,0;.8675,-1.4978,0;9.4404,.8252,0;8.1595,-9.0063,0;11.2996,-.9833,0;5.5714,-8.8364,0;7.5902,-.2498,0;9.6075,-6.8516,0;5.1683,-3.6086,0;6.9438,-2.0181,0;-.8675,1.5031,0;-.8653,-.5013,0;8.2146,-5.223,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;3.911,1.2524,0;9.9331,-.8369,0;6.7062,-8.0612,0;10.1091,-2.2454,0;5.6584,-7.1036,0;8.6277,-.2798,0;8.061,-7.6382,0;5.6511,-6.2725,0;9.5755,-2.8826,0;7.4901,-1.1372,0;8.3704,-6.2477,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;5.055,-4.7209,0;5.9901,-4.3666,0;9.0224,-4.4501,0;8.081,-4.1129,0;1.3004,-1.748,0;9.8733,1.0753,0;7.9923,-9.4776,0;11.7334,-1.2319,0;5.08,-8.9287,0;7.59,.2502,0;9.932,-7.232,0;4.6748,-3.5282,0;

Duplicates ChEBI193277_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193277_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193277_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193277_s0.sdf

Formula	C₂₉H₃₄O₁₆
MW	638.58
InChIKey	GEVYZCAPWHGAOB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.21
logP	-1.8143
PSA	247.43
MR	149.456
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-598.16538
PM7_Total_Energy_ev	-8743.76704
PM7_Electronic_Energy_ev	-91311.79224
PM7_Dipole_Debye	4.5709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	533.68
PM7_COSMO_Volue_cubic_ang	696.39
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	3.173209801153799
OPENEYE_Name	5-hydroxy-6,7-dimethoxy-3-[4-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxyphenyl]chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(c(c(c3c2=O)O)OC)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)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(O)c(c(c4)OC)OC)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C29H34O16/c1-39-15-7-14-18(22(34)27(15)40-2)19(31)13(9-41-14)11-3-5-12(6-4-11)43-29-26(38)24(36)21(33)17(45-29)10-42-28-25(37)23(35)20(32)16(8-30)44-28/h3-7,9,16-17,20-21,23-26,28-30,32-38H,8,10H2,1-2H3
InChI_3D	1S/C29H34O16/c1-39-15-7-14-18(22(34)27(15)40-2)19(31)13(9-41-14)11-3-5-12(6-4-11)43-29-26(38)24(36)21(33)17(45-29)10-42-28-25(37)23(35)20(32)16(8-30)44-28/h3-7,9,16-17,20-21,23-26,28-30,32-38H,8,10H2,1-2H3/t16-,17+,20+,21-,23-,24-,25-,26-,28+,29-/m0/s1
AuxInfo	1/0/N:26,27,1,2,3,4,5,28,13,29,6,9,14,8,10,22,23,7,15,19,18,11,17,16,21,20,12,25,24,41,30,38,37,34,36,35,40,39,43,44,31,45,42,33,32/E:(3,4)(5,6)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s14;;;s16;s17;s16;s17;s19;s18;s20;s21;;;s22;s23;d15;s8s13;s23s24;s22s25;s11;s16;s17;s18;s19;s20;s21;s28;s9s24;s10s26;s12s27;s25s29;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;s36;s37;s38;s39;s40;s41;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;9.4409,-.9248,0;7.0237,-7.675,0;9.7868,-1.8631,0;6.1517,-7.1854,0;8.4564,-.7496,0;7.8866,-7.1696,0;6.1425,-6.1803,0;9.1417,-2.634,0;7.8112,-1.5204,0;7.8774,-6.1644,0;-1.732,1.0005,0;-.8639,-1.5013,0;5.5225,-4.5438,0;8.5517,-4.2815,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.1506,-2.4665,0;7.0053,-5.6647,0;.8675,-1.4978,0;9.4404,.8252,0;8.1595,-9.0063,0;11.2996,-.9833,0;5.5714,-8.8364,0;7.5902,-.2498,0;9.6075,-6.8516,0;5.1683,-3.6086,0;6.9438,-2.0181,0;-.8675,1.5031,0;-.8653,-.5013,0;8.2146,-5.223,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;3.911,1.2524,0;9.9331,-.8369,0;6.7062,-8.0612,0;10.1091,-2.2454,0;5.6584,-7.1036,0;8.6277,-.2798,0;8.061,-7.6382,0;5.6511,-6.2725,0;9.5755,-2.8826,0;7.4901,-1.1372,0;8.3704,-6.2477,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;5.055,-4.7209,0;5.9901,-4.3666,0;9.0224,-4.4501,0;8.081,-4.1129,0;1.3004,-1.748,0;9.8733,1.0753,0;7.9923,-9.4776,0;11.7334,-1.2319,0;5.08,-8.9287,0;7.59,.2502,0;9.932,-7.232,0;4.6748,-3.5282,0;
Duplicates	ChEBI193277_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193277_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193277_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193277_s0.sdf