CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185347 (99980)

Formula C₃₅H₄₄O₂₁

MW 800.72

InChIKey DTHALOCPATWECM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 105

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 21

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -2.72

logP -3.608

PSA 326.58

MR 182.439

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -816.42606

PM7_Total_Energy_ev -11092.26453

PM7_Electronic_Energy_ev -131756.46817

PM7_Dipole_Debye 9.09448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 639.39

PM7_COSMO_Volue_cubic_ang 884.54

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -5.399

PM7_Electronigativity_ev 5.399

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 3.5204349033816427

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

SMILES c1c(cc(c(c1OC)OC2C(C(C(C(O2)CO)O)O)O)OC)c3cc(=O)c4c(o3)cc(cc4O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)C)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)c2oc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O)O)[C@H]([C@@H]([C@H]4O)O)O)cc(c3c(=O)c2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C35H44O21/c1-11-23(39)26(42)29(45)33(51-11)50-10-21-25(41)28(44)30(46)34(55-21)52-13-6-14(37)22-15(38)8-16(53-17(22)7-13)12-4-18(48-2)32(19(5-12)49-3)56-35-31(47)27(43)24(40)20(9-36)54-35/h4-8,11,20-21,23-31,33-37,39-47H,9-10H2,1-3H3

InChI_3D 1S/C35H44O21/c1-11-23(39)26(42)29(45)33(51-11)50-10-21-25(41)28(44)30(46)34(55-21)52-13-6-14(37)22-15(38)8-16(53-17(22)7-13)12-4-18(48-2)32(19(5-12)49-3)56-35-31(47)27(43)24(40)20(9-36)54-35/h4-8,11,20-21,23-31,33-37,39-47H,9-10H2,1-3H3/t11-,20+,21+,23-,24+,25+,26+,27-,28-,29+,30+,31+,33+,34+,35-/m0/s1

AuxInfo 1/0/N:31,32,33,1,2,4,3,13,34,35,25,5,10,11,15,14,7,8,9,26,27,6,19,20,21,16,17,18,24,22,23,12,30,28,29,51,41,36,45,46,47,42,43,44,50,48,49,54,55,56,38,52,37,39,40,53/E:(2,3)(4,5)(18,19)(48,49)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s5d13;s6s13;;;;s16;s17;s18;s18;s17;s16;s19;s20;s21;s22;s23;s24;s25;;;s26;s27;d15;s7s14;s25s30;s26s29;s27s28;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s34;s10s28;s12s29;s8s32;s9s33;s30s35;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.77,-.3048,0;7.256,5.7097,0;-1.1701,4.2122,0;-6.4144,.46,0;8.2416,5.5405,0;-2.1556,4.0423,0;-.5258,3.4474,0;6.6122,4.9445,0;-4.7845,-.1349,0;-6.0697,1.4043,0;8.5869,4.5965,0;-2.5003,3.098,0;-.8705,2.5031,0;6.9575,4.0005,0;-4.4399,.8093,0;-7.0547,1.5769,0;4.3488,4.5014,0;7.8117,1.4882,0;9.7192,3.2622,0;-3.1468,2.3351,0;2.5998,-1.5032,0;2.6052,1.5109,0;-5.0807,1.5837,0;7.9466,3.8217,0;-1.8595,2.3236,0;.8675,-1.4978,0;-5.1746,-1.9504,0;5.7399,6.5838,0;.3454,5.0872,0;-7.5379,-.8817,0;8.2354,7.2905,0;-2.1506,5.7923,0;.3402,2.9474,0;5.9697,5.7108,0;-3.0617,-.4421,0;10.3662,2.4997,0;-.8675,1.5031,0;6.9552,3.0005,0;5.2151,4.002,0;6.9431,.9928,0;-3.7933,1.5722,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-6.203,-.5548,0;7.4258,6.18,0;-1.3403,4.6823,0;-6.8474,.71,0;8.7338,5.6286,0;-2.6479,4.1301,0;-.2048,3.8307,0;6.1794,4.6942,0;-4.786,-.6349,0;-6.0712,1.9043,0;9.019,4.848,0;-2.9326,3.3493,0;-.378,2.4168,0;6.4651,3.9138,0;-4.0076,.5581,0;-7.141,1.0844,0;-6.9683,2.0694,0;-7.5472,1.6632,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;10.1004,3.5857,0;9.338,2.9387,0;-2.7654,2.0119,0;-3.5283,2.6584,0;1.3004,-1.748,0;-5.4968,-2.3328,0;5.7396,7.0838,0;.3454,5.5872,0;-8.0304,-.7954,0;8.6676,7.542,0;-2.5829,6.0435,0;.7732,3.1974,0;5.4772,5.6241,0;-2.8916,-.9123,0;10.8581,2.5892,0;

Duplicates ChEBI185347

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185347.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185347.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185347.sdf

Formula	C₃₅H₄₄O₂₁
MW	800.72
InChIKey	DTHALOCPATWECM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	105
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	21
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-2.72
logP	-3.608
PSA	326.58
MR	182.439
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-816.42606
PM7_Total_Energy_ev	-11092.26453
PM7_Electronic_Energy_ev	-131756.46817
PM7_Dipole_Debye	9.09448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	639.39
PM7_COSMO_Volue_cubic_ang	884.54
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-5.399
PM7_Electronigativity_ev	5.399
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	3.5204349033816427
OPENEYE_Name	2-[3,5-dimethoxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-5-hydroxy-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1c(cc(c(c1OC)OC2C(C(C(C(O2)CO)O)O)O)OC)c3cc(=O)c4c(o3)cc(cc4O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)C)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)c2oc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O)O)[C@H]([C@@H]([C@H]4O)O)O)cc(c3c(=O)c2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C35H44O21/c1-11-23(39)26(42)29(45)33(51-11)50-10-21-25(41)28(44)30(46)34(55-21)52-13-6-14(37)22-15(38)8-16(53-17(22)7-13)12-4-18(48-2)32(19(5-12)49-3)56-35-31(47)27(43)24(40)20(9-36)54-35/h4-8,11,20-21,23-31,33-37,39-47H,9-10H2,1-3H3
InChI_3D	1S/C35H44O21/c1-11-23(39)26(42)29(45)33(51-11)50-10-21-25(41)28(44)30(46)34(55-21)52-13-6-14(37)22-15(38)8-16(53-17(22)7-13)12-4-18(48-2)32(19(5-12)49-3)56-35-31(47)27(43)24(40)20(9-36)54-35/h4-8,11,20-21,23-31,33-37,39-47H,9-10H2,1-3H3/t11-,20+,21+,23-,24+,25+,26+,27-,28-,29+,30+,31+,33+,34+,35-/m0/s1
AuxInfo	1/0/N:31,32,33,1,2,4,3,13,34,35,25,5,10,11,15,14,7,8,9,26,27,6,19,20,21,16,17,18,24,22,23,12,30,28,29,51,41,36,45,46,47,42,43,44,50,48,49,54,55,56,38,52,37,39,40,53/E:(2,3)(4,5)(18,19)(48,49)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s5d13;s6s13;;;;s16;s17;s18;s18;s17;s16;s19;s20;s21;s22;s23;s24;s25;;;s26;s27;d15;s7s14;s25s30;s26s29;s27s28;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s34;s10s28;s12s29;s8s32;s9s33;s30s35;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.77,-.3048,0;7.256,5.7097,0;-1.1701,4.2122,0;-6.4144,.46,0;8.2416,5.5405,0;-2.1556,4.0423,0;-.5258,3.4474,0;6.6122,4.9445,0;-4.7845,-.1349,0;-6.0697,1.4043,0;8.5869,4.5965,0;-2.5003,3.098,0;-.8705,2.5031,0;6.9575,4.0005,0;-4.4399,.8093,0;-7.0547,1.5769,0;4.3488,4.5014,0;7.8117,1.4882,0;9.7192,3.2622,0;-3.1468,2.3351,0;2.5998,-1.5032,0;2.6052,1.5109,0;-5.0807,1.5837,0;7.9466,3.8217,0;-1.8595,2.3236,0;.8675,-1.4978,0;-5.1746,-1.9504,0;5.7399,6.5838,0;.3454,5.0872,0;-7.5379,-.8817,0;8.2354,7.2905,0;-2.1506,5.7923,0;.3402,2.9474,0;5.9697,5.7108,0;-3.0617,-.4421,0;10.3662,2.4997,0;-.8675,1.5031,0;6.9552,3.0005,0;5.2151,4.002,0;6.9431,.9928,0;-3.7933,1.5722,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-6.203,-.5548,0;7.4258,6.18,0;-1.3403,4.6823,0;-6.8474,.71,0;8.7338,5.6286,0;-2.6479,4.1301,0;-.2048,3.8307,0;6.1794,4.6942,0;-4.786,-.6349,0;-6.0712,1.9043,0;9.019,4.848,0;-2.9326,3.3493,0;-.378,2.4168,0;6.4651,3.9138,0;-4.0076,.5581,0;-7.141,1.0844,0;-6.9683,2.0694,0;-7.5472,1.6632,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;10.1004,3.5857,0;9.338,2.9387,0;-2.7654,2.0119,0;-3.5283,2.6584,0;1.3004,-1.748,0;-5.4968,-2.3328,0;5.7396,7.0838,0;.3454,5.5872,0;-8.0304,-.7954,0;8.6676,7.542,0;-2.5829,6.0435,0;.7732,3.1974,0;5.4772,5.6241,0;-2.8916,-.9123,0;10.8581,2.5892,0;
Duplicates	ChEBI185347
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185347.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185347.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185347.sdf