CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191719_s0 (105480)

Formula C₃₂H₃₈O₁₉

MW 726.64

InChIKey PXDYLXHBUIPSMK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 19

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -3.27

logP -2.9278

PSA 308.12

MR 165.808

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -736.50159

PM7_Total_Energy_ev -10052.74127

PM7_Electronic_Energy_ev -115721.40504

PM7_Dipole_Debye 4.13545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 550.77

PM7_COSMO_Volue_cubic_ang 786.2

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -5.1065

PM7_Electronigativity_ev 5.1065

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 3.1315410411913054

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)OC6C(C(CO6)(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)CO[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O

InChI 1/C32H38O19/c1-11-19(37)22(40)24(42)29(47-11)45-8-17-20(38)23(41)27(51-31-28(43)32(44,9-33)10-46-31)30(49-17)50-26-21(39)18-15(36)6-14(35)7-16(18)48-25(26)12-2-4-13(34)5-3-12/h2-7,11,17,19-20,22-24,27-31,33-38,40-44H,8-10H2,1H3

InChI_3D 1S/C32H38O19/c1-11-19(37)22(40)24(42)29(47-11)45-8-17-20(38)23(41)27(51-31-28(43)32(44,9-33)10-46-31)30(49-17)50-26-21(39)18-15(36)6-14(35)7-16(18)48-25(26)12-2-4-13(34)5-3-12/h2-7,11,17,19-20,22-24,27-31,33-38,40-44H,8-10H2,1H3/t11-,17+,19-,20-,22-,23-,24-,27+,28+,29-,30-,31+,32-/m0/s1

AuxInfo 1/0/N:30,1,2,3,4,6,5,31,32,16,24,7,10,11,12,9,25,8,19,20,14,17,18,21,13,15,22,23,26,27,28,29,48,38,39,40,43,44,33,41,42,45,46,47,51,35,36,34,37,49,50/E:(2,3)(4,5)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s17;s18;s17;s18;;s19;s20;s21;s22;s23;s16s23;s24;s25;s29;d14;s9s13;s16s28;s24s26;s25s27;s10;s11;s12;s17;s18;s19;s20;s21;s23;s29;s32;s15s27;s22s28;s26s31;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s32;s32;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;/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;9.971,-1.6552,0;-1.2165,-6.2279,0;4.6855,-4.3418,0;-.5765,-6.9963,0;3.7,-4.1722,0;-.8766,-5.2874,0;5.3296,-3.5768,0;8.7653,-2.7401,0;.4135,-6.8224,0;3.355,-3.2281,0;.1135,-5.1136,0;4.9846,-2.6326,0;8.3602,-1.8259,0;9.7612,-2.6345,0;2.1355,-7.1343,0;1.8423,-4.108,0;11.5015,-2.8187,0;2.5998,-1.5032,0;2.6052,1.5109,0;9.1007,-1.1533,0;.7636,-5.8802,0;3.9956,-2.4535,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;-2.7323,-5.3533,0;6.2013,-5.2164,0;-2.0944,-7.8673,0;3.7056,-5.9222,0;-.877,-3.5374,0;9.1292,-4.4518,0;9.7613,-3.6345,0;12.496,-2.9239,0;4.9893,-.8827,0;6.8449,-2.7013,0;.9779,-4.6108,0;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;10.1744,-1.1984,0;10.4464,-1.8101,0;-1.5386,-6.6104,0;4.5156,-4.812,0;-.4063,-7.4664,0;3.2078,-4.2602,0;-1.3691,-5.2012,0;5.6507,-3.96,0;8.2896,-2.8942,0;.4122,-7.3224,0;3.0316,-2.8468,0;-.0581,-4.6439,0;5.4771,-2.5462,0;8.0654,-1.4221,0;2.0464,-7.6263,0;2.2246,-6.6423,0;2.6275,-7.2234,0;1.5909,-3.6758,0;2.0937,-4.5402,0;11.5541,-2.3215,0;11.4489,-3.3159,0;6.9563,3.5005,0;-1.2998,1.2518,0;.4343,-1.7476,0;-3.1653,-5.6034,0;6.2015,-5.7164,0;-2.0957,-8.3673,0;3.2734,-6.1736,0;-1.3101,-3.2875,0;8.7576,-4.7864,0;10.1944,-3.8845,0;12.7901,-2.5196,0;

Duplicates ChEBI191719_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191719_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191719_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191719_s0.sdf

Formula	C₃₂H₃₈O₁₉
MW	726.64
InChIKey	PXDYLXHBUIPSMK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	19
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-3.27
logP	-2.9278
PSA	308.12
MR	165.808
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-736.50159
PM7_Total_Energy_ev	-10052.74127
PM7_Electronic_Energy_ev	-115721.40504
PM7_Dipole_Debye	4.13545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	550.77
PM7_COSMO_Volue_cubic_ang	786.2
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-5.1065
PM7_Electronigativity_ev	5.1065
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	3.1315410411913054
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3-[(2~{R},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)OC6C(C(CO6)(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)CO[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O
InChI	1/C32H38O19/c1-11-19(37)22(40)24(42)29(47-11)45-8-17-20(38)23(41)27(51-31-28(43)32(44,9-33)10-46-31)30(49-17)50-26-21(39)18-15(36)6-14(35)7-16(18)48-25(26)12-2-4-13(34)5-3-12/h2-7,11,17,19-20,22-24,27-31,33-38,40-44H,8-10H2,1H3
InChI_3D	1S/C32H38O19/c1-11-19(37)22(40)24(42)29(47-11)45-8-17-20(38)23(41)27(51-31-28(43)32(44,9-33)10-46-31)30(49-17)50-26-21(39)18-15(36)6-14(35)7-16(18)48-25(26)12-2-4-13(34)5-3-12/h2-7,11,17,19-20,22-24,27-31,33-38,40-44H,8-10H2,1H3/t11-,17+,19-,20-,22-,23-,24-,27+,28+,29-,30-,31+,32-/m0/s1
AuxInfo	1/0/N:30,1,2,3,4,6,5,31,32,16,24,7,10,11,12,9,25,8,19,20,14,17,18,21,13,15,22,23,26,27,28,29,48,38,39,40,43,44,33,41,42,45,46,47,51,35,36,34,37,49,50/E:(2,3)(4,5)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s17;s18;s17;s18;;s19;s20;s21;s22;s23;s16s23;s24;s25;s29;d14;s9s13;s16s28;s24s26;s25s27;s10;s11;s12;s17;s18;s19;s20;s21;s23;s29;s32;s15s27;s22s28;s26s31;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s32;s32;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;/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;9.971,-1.6552,0;-1.2165,-6.2279,0;4.6855,-4.3418,0;-.5765,-6.9963,0;3.7,-4.1722,0;-.8766,-5.2874,0;5.3296,-3.5768,0;8.7653,-2.7401,0;.4135,-6.8224,0;3.355,-3.2281,0;.1135,-5.1136,0;4.9846,-2.6326,0;8.3602,-1.8259,0;9.7612,-2.6345,0;2.1355,-7.1343,0;1.8423,-4.108,0;11.5015,-2.8187,0;2.5998,-1.5032,0;2.6052,1.5109,0;9.1007,-1.1533,0;.7636,-5.8802,0;3.9956,-2.4535,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;-2.7323,-5.3533,0;6.2013,-5.2164,0;-2.0944,-7.8673,0;3.7056,-5.9222,0;-.877,-3.5374,0;9.1292,-4.4518,0;9.7613,-3.6345,0;12.496,-2.9239,0;4.9893,-.8827,0;6.8449,-2.7013,0;.9779,-4.6108,0;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;10.1744,-1.1984,0;10.4464,-1.8101,0;-1.5386,-6.6104,0;4.5156,-4.812,0;-.4063,-7.4664,0;3.2078,-4.2602,0;-1.3691,-5.2012,0;5.6507,-3.96,0;8.2896,-2.8942,0;.4122,-7.3224,0;3.0316,-2.8468,0;-.0581,-4.6439,0;5.4771,-2.5462,0;8.0654,-1.4221,0;2.0464,-7.6263,0;2.2246,-6.6423,0;2.6275,-7.2234,0;1.5909,-3.6758,0;2.0937,-4.5402,0;11.5541,-2.3215,0;11.4489,-3.3159,0;6.9563,3.5005,0;-1.2998,1.2518,0;.4343,-1.7476,0;-3.1653,-5.6034,0;6.2015,-5.7164,0;-2.0957,-8.3673,0;3.2734,-6.1736,0;-1.3101,-3.2875,0;8.7576,-4.7864,0;10.1944,-3.8845,0;12.7901,-2.5196,0;
Duplicates	ChEBI191719_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191719_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191719_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191719_s0.sdf