CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189449 (103653)

Formula C₃₂H₃₈O₁₉

MW 726.64

InChIKey GYIKGLVKALOGDP-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 14

ONatoms 19

HB_Donor 12

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -4.19

logP -3.9719

PSA 319.12

MR 165.145

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -731.48371

PM7_Total_Energy_ev -10052.85108

PM7_Electronic_Energy_ev -104216.04507

PM7_Dipole_Debye 11.70665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 627.97

PM7_COSMO_Volue_cubic_ang 780.74

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -5.237

PM7_Electronigativity_ev 5.237

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 3.2304085983510014

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)14(37)9-46-31)29(49-17)20-13(36)6-16-19(24(20)41)12(35)5-15(48-16)10-1-3-11(4-2-10)47-32-28(45)25(42)22(39)18(8-34)50-32/h1-6,14,17-18,21-23,25-34,36-45H,7-9H2

InChI_3D 1S/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)14(37)9-46-31)29(49-17)20-13(36)6-16-19(24(20)41)12(35)5-15(48-16)10-1-3-11(4-2-10)47-32-28(45)25(42)22(39)18(8-34)50-32/h1-6,14,17-18,21-23,25-34,36-45H,7-9H2/t14-,17+,18+,21-,22+,23+,25-,26-,27+,28+,29-,30+,31-,32+/m0/s1

AuxInfo 1/0/N:1,2,3,4,13,5,31,32,16,6,10,15,11,18,14,9,27,28,7,8,20,24,23,12,22,21,25,26,17,19,29,30,48,49,33,38,40,41,45,44,39,43,42,46,47,35,50,34,36,37,51/E:(1,2)(3,4)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;;s6d13;s7s13;;s8;s16;s17;s18;s19;;s21;s22;s20;s22;s23;s24;s25;s26;s27;s28;d15;s9s14;s16s29;s17s27;s28s30;s11;s12;s18;s20;s21;s22;s23;s24;s25;s26;s31;s32;s10s30;s19s29;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;/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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-6.0868,-2.0689,0;-1.5143,-.8772,0;-6.9551,-1.5624,0;-2.5046,-1.0493,0;-6.9477,-.5624,0;-2.8463,-1.9891,0;7.256,5.7097,0;-2.2076,-2.7587,0;8.2416,5.5405,0;-6.0809,-.0637,0;6.6122,4.9445,0;-1.2173,-2.5866,0;8.5869,4.5965,0;-5.2126,-.5702,0;6.9575,4.0005,0;-.2336,-2.7665,0;9.7192,3.2622,0;2.5998,-1.5032,0;2.6052,1.5109,0;-5.2112,-1.5754,0;-.8656,-1.645,0;7.9466,3.8217,0;-.8675,1.5031,0;.8675,-1.4978,0;-8.6765,-1.2474,0;-7.5404,1.0842,0;-3.9758,-3.3258,0;5.7399,6.5838,0;-1.6148,-4.4052,0;8.2354,7.2905,0;-4.9513,1.2729,0;5.7465,4.444,0;.7501,-2.9465,0;10.3662,2.4997,0;6.9552,3.0005,0;-4.2279,-.7444,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;-6.4107,-2.4498,0;-5.7687,-2.4546,0;-1.685,-.4073,0;-7.1287,-2.0313,0;-2.5039,-.5493,0;-7.4406,-.6465,0;-3.2789,-1.7385,0;7.4258,6.18,0;-2.6417,-3.0067,0;8.7338,5.6286,0;-6.4013,.3201,0;6.2909,5.3276,0;-1.2195,-3.0866,0;9.019,4.848,0;-5.0404,-.1008,0;6.4651,3.9138,0;-.3236,-3.2584,0;-.1436,-2.2747,0;10.1004,3.5857,0;9.338,2.9387,0;-1.2998,1.2518,0;1.3004,-1.748,0;-9.0004,-1.6284,0;-8.0325,1.1727,0;-4.4679,-3.2373,0;5.7396,7.0838,0;-1.9375,-4.7871,0;8.6676,7.542,0;-5.1206,1.7433,0;5.3133,4.6937,0;.9181,-3.4174,0;10.8581,2.5892,0;

Duplicates ChEBI189449

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189449.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189449.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189449.sdf

Formula	C₃₂H₃₈O₁₉
MW	726.64
InChIKey	GYIKGLVKALOGDP-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	14
ONatoms	19
HB_Donor	12
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-4.19
logP	-3.9719
PSA	319.12
MR	165.145
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-731.48371
PM7_Total_Energy_ev	-10052.85108
PM7_Electronic_Energy_ev	-104216.04507
PM7_Dipole_Debye	11.70665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	627.97
PM7_COSMO_Volue_cubic_ang	780.74
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-5.237
PM7_Electronigativity_ev	5.237
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	3.2304085983510014
OPENEYE_Name	6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)14(37)9-46-31)29(49-17)20-13(36)6-16-19(24(20)41)12(35)5-15(48-16)10-1-3-11(4-2-10)47-32-28(45)25(42)22(39)18(8-34)50-32/h1-6,14,17-18,21-23,25-34,36-45H,7-9H2
InChI_3D	1S/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)14(37)9-46-31)29(49-17)20-13(36)6-16-19(24(20)41)12(35)5-15(48-16)10-1-3-11(4-2-10)47-32-28(45)25(42)22(39)18(8-34)50-32/h1-6,14,17-18,21-23,25-34,36-45H,7-9H2/t14-,17+,18+,21-,22+,23+,25-,26-,27+,28+,29-,30+,31-,32+/m0/s1
AuxInfo	1/0/N:1,2,3,4,13,5,31,32,16,6,10,15,11,18,14,9,27,28,7,8,20,24,23,12,22,21,25,26,17,19,29,30,48,49,33,38,40,41,45,44,39,43,42,46,47,35,50,34,36,37,51/E:(1,2)(3,4)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;;s6d13;s7s13;;s8;s16;s17;s18;s19;;s21;s22;s20;s22;s23;s24;s25;s26;s27;s28;d15;s9s14;s16s29;s17s27;s28s30;s11;s12;s18;s20;s21;s22;s23;s24;s25;s26;s31;s32;s10s30;s19s29;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;/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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-6.0868,-2.0689,0;-1.5143,-.8772,0;-6.9551,-1.5624,0;-2.5046,-1.0493,0;-6.9477,-.5624,0;-2.8463,-1.9891,0;7.256,5.7097,0;-2.2076,-2.7587,0;8.2416,5.5405,0;-6.0809,-.0637,0;6.6122,4.9445,0;-1.2173,-2.5866,0;8.5869,4.5965,0;-5.2126,-.5702,0;6.9575,4.0005,0;-.2336,-2.7665,0;9.7192,3.2622,0;2.5998,-1.5032,0;2.6052,1.5109,0;-5.2112,-1.5754,0;-.8656,-1.645,0;7.9466,3.8217,0;-.8675,1.5031,0;.8675,-1.4978,0;-8.6765,-1.2474,0;-7.5404,1.0842,0;-3.9758,-3.3258,0;5.7399,6.5838,0;-1.6148,-4.4052,0;8.2354,7.2905,0;-4.9513,1.2729,0;5.7465,4.444,0;.7501,-2.9465,0;10.3662,2.4997,0;6.9552,3.0005,0;-4.2279,-.7444,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;-6.4107,-2.4498,0;-5.7687,-2.4546,0;-1.685,-.4073,0;-7.1287,-2.0313,0;-2.5039,-.5493,0;-7.4406,-.6465,0;-3.2789,-1.7385,0;7.4258,6.18,0;-2.6417,-3.0067,0;8.7338,5.6286,0;-6.4013,.3201,0;6.2909,5.3276,0;-1.2195,-3.0866,0;9.019,4.848,0;-5.0404,-.1008,0;6.4651,3.9138,0;-.3236,-3.2584,0;-.1436,-2.2747,0;10.1004,3.5857,0;9.338,2.9387,0;-1.2998,1.2518,0;1.3004,-1.748,0;-9.0004,-1.6284,0;-8.0325,1.1727,0;-4.4679,-3.2373,0;5.7396,7.0838,0;-1.9375,-4.7871,0;8.6676,7.542,0;-5.1206,1.7433,0;5.3133,4.6937,0;.9181,-3.4174,0;10.8581,2.5892,0;
Duplicates	ChEBI189449
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189449.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189449.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189449.sdf