CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192030_s0 (105725)

Formula C₂₉H₃₂O₁₇

MW 652.56

InChIKey CDTNLNYMZSMCGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 17

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.5

logP -1.8495

PSA 275.5

MR 150.255

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -652.5856

PM7_Total_Energy_ev -9013.10619

PM7_Electronic_Energy_ev -96160.74567

PM7_Dipole_Debye 7.59572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.399

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 520.36

PM7_COSMO_Volue_cubic_ang 721.57

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 9.399

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 3.2419437679083094

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C29H32O17/c1-10(31)41-9-17-20(36)22(38)24(40)28(44-17)46-27-23(39)19(35)16(8-30)43-29(27)45-26-21(37)18-14(34)6-13(33)7-15(18)42-25(26)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-24,27-30,32-36,38-40H,8-9H2,1H3

InChI_3D 1S/C29H32O17/c1-10(31)41-9-17-20(36)22(38)24(40)28(44-17)46-27-23(39)19(35)16(8-30)43-29(27)45-26-21(37)18-14(34)6-13(33)7-15(18)42-25(26)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-24,27-30,32-36,38-40H,8-9H2,1H3/t16-,17+,19+,20+,22+,23+,24+,27-,28-,29+/m1/s1

AuxInfo 1/0/N:27,1,2,3,4,6,5,28,29,16,7,10,11,12,9,24,23,8,20,19,14,17,18,21,13,15,22,25,26,43,31,35,36,37,41,40,30,38,39,42,45,32,34,33,44,46/E:(2,3)(4,5)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s17;s18;s17;s18;s19;s20;s21;s22;s16;s24;s23;d14;d16;s9s13;s23s25;s24s26;s10;s11;s12;s17;s18;s19;s20;s21;s28;s15s26;s16s29;s22s25;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s35;s36;s37;s38;s39;s40;s41;s42;s43;/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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;11.4408,-5.6709,0;9.3387,-1.6007,0;4.6855,-4.3418,0;9.6874,-2.538,0;3.7,-4.1722,0;8.3536,-1.4283,0;5.3296,-3.5768,0;9.0446,-3.3107,0;3.355,-3.2281,0;7.7108,-2.2011,0;4.9846,-2.6326,0;10.5779,-6.1763,0;1.8423,-4.108,0;10.5655,-4.1763,0;2.5998,-1.5032,0;12.3099,-6.1655,0;2.6052,1.5109,0;8.053,-3.1462,0;3.9956,-2.4535,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;9.333,.1493,0;6.2013,-5.2164,0;11.1976,-1.6536,0;3.7056,-5.9222,0;6.8353,-.5583,0;.9779,-4.6108,0;4.9893,-.8827,0;11.4346,-4.6709,0;6.8449,-2.7013,0;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;9.8307,-1.5113,0;4.5156,-4.812,0;10.0108,-2.9193,0;3.2078,-4.2602,0;8.5236,-.9581,0;5.6507,-3.96,0;8.8774,-3.7819,0;3.0316,-2.8468,0;7.3885,-1.8188,0;5.4771,-2.5462,0;10.8306,-6.6077,0;10.3252,-5.7448,0;10.1464,-6.4289,0;2.0937,-4.5402,0;1.5909,-3.6758,0;10.8128,-3.7417,0;10.3182,-4.6109,0;6.9563,3.5005,0;-1.2998,1.2518,0;.4343,-1.7476,0;9.7652,.4007,0;6.2015,-5.7164,0;11.6321,-1.901,0;3.2734,-6.1736,0;6.8336,-.0583,0;.9795,-5.1108,0;

Duplicates ChEBI192030_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192030_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192030_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192030_s0.sdf

Formula	C₂₉H₃₂O₁₇
MW	652.56
InChIKey	CDTNLNYMZSMCGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	17
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.5
logP	-1.8495
PSA	275.5
MR	150.255
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-652.5856
PM7_Total_Energy_ev	-9013.10619
PM7_Electronic_Energy_ev	-96160.74567
PM7_Dipole_Debye	7.59572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.399
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	520.36
PM7_COSMO_Volue_cubic_ang	721.57
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	9.399
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	3.2419437679083094
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C29H32O17/c1-10(31)41-9-17-20(36)22(38)24(40)28(44-17)46-27-23(39)19(35)16(8-30)43-29(27)45-26-21(37)18-14(34)6-13(33)7-15(18)42-25(26)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-24,27-30,32-36,38-40H,8-9H2,1H3
InChI_3D	1S/C29H32O17/c1-10(31)41-9-17-20(36)22(38)24(40)28(44-17)46-27-23(39)19(35)16(8-30)43-29(27)45-26-21(37)18-14(34)6-13(33)7-15(18)42-25(26)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-24,27-30,32-36,38-40H,8-9H2,1H3/t16-,17+,19+,20+,22+,23+,24+,27-,28-,29+/m1/s1
AuxInfo	1/0/N:27,1,2,3,4,6,5,28,29,16,7,10,11,12,9,24,23,8,20,19,14,17,18,21,13,15,22,25,26,43,31,35,36,37,41,40,30,38,39,42,45,32,34,33,44,46/E:(2,3)(4,5)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s17;s18;s17;s18;s19;s20;s21;s22;s16;s24;s23;d14;d16;s9s13;s23s25;s24s26;s10;s11;s12;s17;s18;s19;s20;s21;s28;s15s26;s16s29;s22s25;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s35;s36;s37;s38;s39;s40;s41;s42;s43;/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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;11.4408,-5.6709,0;9.3387,-1.6007,0;4.6855,-4.3418,0;9.6874,-2.538,0;3.7,-4.1722,0;8.3536,-1.4283,0;5.3296,-3.5768,0;9.0446,-3.3107,0;3.355,-3.2281,0;7.7108,-2.2011,0;4.9846,-2.6326,0;10.5779,-6.1763,0;1.8423,-4.108,0;10.5655,-4.1763,0;2.5998,-1.5032,0;12.3099,-6.1655,0;2.6052,1.5109,0;8.053,-3.1462,0;3.9956,-2.4535,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;9.333,.1493,0;6.2013,-5.2164,0;11.1976,-1.6536,0;3.7056,-5.9222,0;6.8353,-.5583,0;.9779,-4.6108,0;4.9893,-.8827,0;11.4346,-4.6709,0;6.8449,-2.7013,0;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;9.8307,-1.5113,0;4.5156,-4.812,0;10.0108,-2.9193,0;3.2078,-4.2602,0;8.5236,-.9581,0;5.6507,-3.96,0;8.8774,-3.7819,0;3.0316,-2.8468,0;7.3885,-1.8188,0;5.4771,-2.5462,0;10.8306,-6.6077,0;10.3252,-5.7448,0;10.1464,-6.4289,0;2.0937,-4.5402,0;1.5909,-3.6758,0;10.8128,-3.7417,0;10.3182,-4.6109,0;6.9563,3.5005,0;-1.2998,1.2518,0;.4343,-1.7476,0;9.7652,.4007,0;6.2015,-5.7164,0;11.6321,-1.901,0;3.2734,-6.1736,0;6.8336,-.0583,0;.9795,-5.1108,0;
Duplicates	ChEBI192030_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192030_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192030_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192030_s0.sdf