CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187823_s0 (102221)

Formula C₃₀H₃₀O₁₉

MW 694.56

InChIKey KWPZKEPPMDOLFK-QWOLWSBCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 19

HB_Donor 9

HB_Acceptor 13

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -2.3

logP -2.3591

PSA 309.64

MR 155.159

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -727.73156

PM7_Total_Energy_ev -9699.88814

PM7_Electronic_Energy_ev -97295.76396

PM7_Dipole_Debye 4.94774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 590.45

PM7_COSMO_Volue_cubic_ang 732.91

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -5.233

PM7_Electronigativity_ev 5.233

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 3.2662558444656487

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S},6~{S})-6-[2-[4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxyphenyl]-5-hydroxy-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O

Canonical_SMILES OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(cc3O)O[C@@H]2O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C30H30O19/c31-13-5-12(46-30-26(41)23(38)24(39)27(49-30)28(42)43)6-16-20(13)14(32)7-15(47-16)10-1-3-11(4-2-10)45-29-25(40)22(37)21(36)17(48-29)9-44-19(35)8-18(33)34/h1-7,17,21-27,29-31,36-41H,8-9H2,(H,33,34)(H,42,43)/f/h33,42H

InChI_3D 1S/C30H30O19/c31-13-5-12(46-30-26(41)23(38)24(39)27(49-30)28(42)43)6-16-20(13)14(32)7-15(47-16)10-1-3-11(4-2-10)45-29-25(40)22(37)21(36)17(48-29)9-44-19(35)8-18(33)34/h1-7,17,21-27,29-31,36-41H,8-9H2,(H,33,34)(H,42,43)/t17-,21-,22+,23+,24+,25+,26+,27-,29-,30-/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,5,13,29,30,7,10,11,12,15,14,9,26,17,18,8,23,22,21,20,25,24,19,16,28,27,38,31,33,40,34,44,43,42,41,46,45,32,39,49,47,48,35,37,36/E:(1,2)(3,4)(33,34)(42,43)/F:1,2,3,4,6,5,13,29,30,7,10,11,12,15,14,9,26,17,18,8,23,22,21,20,25,24,19,16,28,27,38,31,40,33,34,44,43,42,41,46,45,39,32,49,47,48,35,37,36/E:(1,2)(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;;s16;s19;s20;;s22;s21;s22;s23;s24;s25;s17s18;s26;d15;d16;d17;d18;s9s14;s19s27;s26s28;s12;s16;s17;s20;s21;s22;s23;s24;s25;s10s28;s11s27;s18s30;s1;s2;s3;s4;s5;s6;s13;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s38;s39;s40;s41;s42;s43;s44;s45;s46;/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;-2.737,3.0499,0;12.6441,1.1538,0;11.3501,2.6788,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;7.256,5.7097,0;8.2416,5.5405,0;-2.3728,.226,0;6.6122,4.9445,0;8.5869,4.5965,0;-1.732,1.0005,0;6.9575,4.0005,0;11.9971,1.9163,0;9.7192,3.2622,0;2.5998,-1.5032,0;-1.7542,3.2342,0;12.3073,.2123,0;11.6869,3.6204,0;2.6052,1.5109,0;-2.0768,1.9447,0;7.9466,3.8217,0;.8675,-1.4978,0;-3.3881,3.8089,0;13.6279,1.3329,0;-5.2173,.4436,0;-3.3479,-1.3543,0;5.7399,6.5838,0;8.2354,7.2905,0;-1.5038,-.2688,0;5.7465,4.444,0;6.9552,3.0005,0;-.8675,1.5031,0;10.3662,2.4997,0;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;3.9084,-.2548,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;7.4258,6.18,0;8.7338,5.6286,0;-2.5415,-.2447,0;6.2909,5.3276,0;9.019,4.848,0;-1.4088,.6191,0;6.4651,3.9138,0;11.6158,1.5928,0;12.3783,2.2398,0;10.1004,3.5857,0;9.338,2.9387,0;1.3004,-1.748,0;-3.2222,4.2806,0;13.9514,.9517,0;-5.6525,.6898,0;-3.7794,-1.6068,0;5.7396,7.0838,0;8.6676,7.542,0;-1.5008,-.7688,0;5.3133,4.6937,0;

Duplicates ChEBI187823_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187823_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187823_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187823_s0.sdf

Formula	C₃₀H₃₀O₁₉
MW	694.56
InChIKey	KWPZKEPPMDOLFK-QWOLWSBCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	19
HB_Donor	9
HB_Acceptor	13
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-2.3
logP	-2.3591
PSA	309.64
MR	155.159
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-727.73156
PM7_Total_Energy_ev	-9699.88814
PM7_Electronic_Energy_ev	-97295.76396
PM7_Dipole_Debye	4.94774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	590.45
PM7_COSMO_Volue_cubic_ang	732.91
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-5.233
PM7_Electronigativity_ev	5.233
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	3.2662558444656487
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[2-[4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxyphenyl]-5-hydroxy-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O
Canonical_SMILES	OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(cc3O)O[C@@H]2O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C30H30O19/c31-13-5-12(46-30-26(41)23(38)24(39)27(49-30)28(42)43)6-16-20(13)14(32)7-15(47-16)10-1-3-11(4-2-10)45-29-25(40)22(37)21(36)17(48-29)9-44-19(35)8-18(33)34/h1-7,17,21-27,29-31,36-41H,8-9H2,(H,33,34)(H,42,43)/f/h33,42H
InChI_3D	1S/C30H30O19/c31-13-5-12(46-30-26(41)23(38)24(39)27(49-30)28(42)43)6-16-20(13)14(32)7-15(47-16)10-1-3-11(4-2-10)45-29-25(40)22(37)21(36)17(48-29)9-44-19(35)8-18(33)34/h1-7,17,21-27,29-31,36-41H,8-9H2,(H,33,34)(H,42,43)/t17-,21-,22+,23+,24+,25+,26+,27-,29-,30-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,5,13,29,30,7,10,11,12,15,14,9,26,17,18,8,23,22,21,20,25,24,19,16,28,27,38,31,33,40,34,44,43,42,41,46,45,32,39,49,47,48,35,37,36/E:(1,2)(3,4)(33,34)(42,43)/F:1,2,3,4,6,5,13,29,30,7,10,11,12,15,14,9,26,17,18,8,23,22,21,20,25,24,19,16,28,27,38,31,40,33,34,44,43,42,41,46,45,39,32,49,47,48,35,37,36/E:(1,2)(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;;s16;s19;s20;;s22;s21;s22;s23;s24;s25;s17s18;s26;d15;d16;d17;d18;s9s14;s19s27;s26s28;s12;s16;s17;s20;s21;s22;s23;s24;s25;s10s28;s11s27;s18s30;s1;s2;s3;s4;s5;s6;s13;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s38;s39;s40;s41;s42;s43;s44;s45;s46;/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;-2.737,3.0499,0;12.6441,1.1538,0;11.3501,2.6788,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;7.256,5.7097,0;8.2416,5.5405,0;-2.3728,.226,0;6.6122,4.9445,0;8.5869,4.5965,0;-1.732,1.0005,0;6.9575,4.0005,0;11.9971,1.9163,0;9.7192,3.2622,0;2.5998,-1.5032,0;-1.7542,3.2342,0;12.3073,.2123,0;11.6869,3.6204,0;2.6052,1.5109,0;-2.0768,1.9447,0;7.9466,3.8217,0;.8675,-1.4978,0;-3.3881,3.8089,0;13.6279,1.3329,0;-5.2173,.4436,0;-3.3479,-1.3543,0;5.7399,6.5838,0;8.2354,7.2905,0;-1.5038,-.2688,0;5.7465,4.444,0;6.9552,3.0005,0;-.8675,1.5031,0;10.3662,2.4997,0;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;3.9084,-.2548,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;7.4258,6.18,0;8.7338,5.6286,0;-2.5415,-.2447,0;6.2909,5.3276,0;9.019,4.848,0;-1.4088,.6191,0;6.4651,3.9138,0;11.6158,1.5928,0;12.3783,2.2398,0;10.1004,3.5857,0;9.338,2.9387,0;1.3004,-1.748,0;-3.2222,4.2806,0;13.9514,.9517,0;-5.6525,.6898,0;-3.7794,-1.6068,0;5.7396,7.0838,0;8.6676,7.542,0;-1.5008,-.7688,0;5.3133,4.6937,0;
Duplicates	ChEBI187823_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187823_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187823_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187823_s0.sdf