CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185165_s0 (99825)

Formula C₃₇H₃₄O₂₀

MW 798.66

InChIKey LNCLTICCQWMCNS-JZOHUPIHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 57

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 20

HB_Donor 9

HB_Acceptor 13

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP 0.58

logP 0.0372

PSA 318.87

MR 187.579

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -722.09738

PM7_Total_Energy_ev -10907.63371

PM7_Electronic_Energy_ev -125919.68005

PM7_Dipole_Debye 2.47354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 613.05

PM7_COSMO_Volue_cubic_ang 877.73

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 3.193157627977699

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R},6~{S})-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-carboxy-4,5-dihydroxy-3-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-6-[4-(5,7-dihydroxy-4-oxo-chromen-2-yl)phenoxy]-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)OC(=O)C=Cc6ccc(c(c6)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@H]3[C@H](Oc4ccc(cc4)c4cc(=O)c5c(o4)cc(cc5O)O)O[C@@H]([C@@H]([C@@H]3O)O)C(=O)O)O[C@H]([C@@H]([C@@H]2O)O)C(=O)O)ccc1O

InChI 1/C37H34O20/c1-51-22-10-14(2-8-18(22)39)3-9-24(42)54-32-28(45)26(43)31(35(49)50)56-37(32)57-33-29(46)27(44)30(34(47)48)55-36(33)52-17-6-4-15(5-7-17)21-13-20(41)25-19(40)11-16(38)12-23(25)53-21/h2-13,26-33,36-40,43-46H,1H3,(H,47,48)(H,49,50)/f/h47,49H

InChI_3D 1S/C37H34O20/c1-51-22-10-14(2-8-18(22)39)3-9-24(42)54-32-28(45)26(43)31(35(49)50)56-37(32)57-33-29(46)27(44)30(34(47)48)55-36(33)52-17-6-4-15(5-7-17)21-13-20(41)25-19(40)11-16(38)12-23(25)53-21/h2-13,26-33,36-40,43-46H,1H3,(H,47,48)(H,49,50)/b9-3+/t26-,27-,28+,29+,30+,31-,32+,33-,36-,37-/m1/s1

AuxInfo 1/1/N:37,3,22,1,2,4,5,6,23,7,9,8,19,12,10,17,14,15,18,21,20,16,13,24,11,29,30,31,32,28,27,33,34,26,25,36,35,46,45,47,38,39,50,51,52,53,41,49,40,48,55,54,42,56,44,43,57/E:(4,5)(6,7)(47,48)(49,50)/F:37,3,22,1,2,4,5,6,23,7,9,8,19,12,10,17,14,15,18,21,20,16,13,24,11,29,30,31,32,28,27,33,34,26,25,36,35,46,45,47,38,39,50,51,52,53,49,41,48,40,55,54,42,56,44,43,57/E:(4,5)(6,7)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;;s3d7;d8s11;s4d5;s6;s7d15;s8d9;s9d11;;s10d19;s11s19;s12;w22;s23;;;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;;d21;d24;d25;d26;s13s20;s27s35;s28s36;s15;s17;s18;s25;s26;s29;s30;s31;s32;s14s36;s16s37;s24s33;s34s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s23;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s37;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:4.344,2.5014,0;5.208,.9968,0;10.0877,3.5652,0;5.2157,3.002,0;6.0797,1.4974,0;10.9577,3.0721,0;9.2278,2.0582,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;9.2227,3.0634,0;1.7374,1.0057,0;6.088,2.5025,0;10.9627,2.0669,0;10.0978,1.5549,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.704,3.9329,0;6.8398,3.4298,0;5.972,3.9267,0;3.8824,6.7451,0;10.1011,6.2269,0;3.5484,5.8026,0;8.5887,5.3465,0;2.9058,5.0296,0;8.2434,6.2905,0;3.2548,4.0925,0;7.2578,6.4597,0;4.2399,3.9204,0;6.614,5.6945,0;4.8825,4.6934,0;6.9593,4.7505,0;10.9714,.0593,0;2.5998,-1.5032,0;5.9684,4.9267,0;4.8657,6.9271,0;10.9689,5.73,0;2.6052,1.5109,0;4.54,5.6384,0;7.9484,4.5717,0;11.8327,1.5739,0;-.8675,1.5031,0;.8675,-1.4978,0;3.2331,7.5057,0;10.0975,7.2269,0;1.3959,4.1448,0;8.2372,8.0405,0;3.2584,3.0925,0;6.3914,6.9592,0;6.9552,3.0005,0;10.1029,.5549,0;5.1078,3.4236,0;5.7482,5.194,0;3.9112,2.7518,0;5.2061,.4968,0;10.0851,4.0652,0;5.2154,3.502,0;6.5114,1.2451,0;11.3891,3.3249,0;8.7953,1.8073,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;7.7022,4.4329,0;6.8416,2.9298,0;3.1137,6.0497,0;8.9122,4.9653,0;2.5823,5.4108,0;8.7356,6.3786,0;2.7629,4.0029,0;7.4276,6.93,0;4.0702,3.4501,0;6.2927,6.0776,0;5.2049,4.3112,0;6.4668,4.6638,0;11.2192,.4935,0;10.7236,-.375,0;11.4057,-.1885,0;12.2637,1.8273,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.4001,7.977,0;10.5296,7.4784,0;.9613,4.3919,0;8.6693,8.292,0;2.8263,2.8409,0;6.3911,7.4592,0;

Duplicates ChEBI185165_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185165_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185165_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185165_s0.sdf

Formula	C₃₇H₃₄O₂₀
MW	798.66
InChIKey	LNCLTICCQWMCNS-JZOHUPIHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	57
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	20
HB_Donor	9
HB_Acceptor	13
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	0.58
logP	0.0372
PSA	318.87
MR	187.579
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-722.09738
PM7_Total_Energy_ev	-10907.63371
PM7_Electronic_Energy_ev	-125919.68005
PM7_Dipole_Debye	2.47354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	613.05
PM7_COSMO_Volue_cubic_ang	877.73
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	3.193157627977699
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{S})-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-carboxy-4,5-dihydroxy-3-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-6-[4-(5,7-dihydroxy-4-oxo-chromen-2-yl)phenoxy]-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)OC(=O)C=Cc6ccc(c(c6)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@H]3[C@H](Oc4ccc(cc4)c4cc(=O)c5c(o4)cc(cc5O)O)O[C@@H]([C@@H]([C@@H]3O)O)C(=O)O)O[C@H]([C@@H]([C@@H]2O)O)C(=O)O)ccc1O
InChI	1/C37H34O20/c1-51-22-10-14(2-8-18(22)39)3-9-24(42)54-32-28(45)26(43)31(35(49)50)56-37(32)57-33-29(46)27(44)30(34(47)48)55-36(33)52-17-6-4-15(5-7-17)21-13-20(41)25-19(40)11-16(38)12-23(25)53-21/h2-13,26-33,36-40,43-46H,1H3,(H,47,48)(H,49,50)/f/h47,49H
InChI_3D	1S/C37H34O20/c1-51-22-10-14(2-8-18(22)39)3-9-24(42)54-32-28(45)26(43)31(35(49)50)56-37(32)57-33-29(46)27(44)30(34(47)48)55-36(33)52-17-6-4-15(5-7-17)21-13-20(41)25-19(40)11-16(38)12-23(25)53-21/h2-13,26-33,36-40,43-46H,1H3,(H,47,48)(H,49,50)/b9-3+/t26-,27-,28+,29+,30+,31-,32+,33-,36-,37-/m1/s1
AuxInfo	1/1/N:37,3,22,1,2,4,5,6,23,7,9,8,19,12,10,17,14,15,18,21,20,16,13,24,11,29,30,31,32,28,27,33,34,26,25,36,35,46,45,47,38,39,50,51,52,53,41,49,40,48,55,54,42,56,44,43,57/E:(4,5)(6,7)(47,48)(49,50)/F:37,3,22,1,2,4,5,6,23,7,9,8,19,12,10,17,14,15,18,21,20,16,13,24,11,29,30,31,32,28,27,33,34,26,25,36,35,46,45,47,38,39,50,51,52,53,49,41,48,40,55,54,42,56,44,43,57/E:(4,5)(6,7)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;;s3d7;d8s11;s4d5;s6;s7d15;s8d9;s9d11;;s10d19;s11s19;s12;w22;s23;;;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;;d21;d24;d25;d26;s13s20;s27s35;s28s36;s15;s17;s18;s25;s26;s29;s30;s31;s32;s14s36;s16s37;s24s33;s34s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s23;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s37;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:4.344,2.5014,0;5.208,.9968,0;10.0877,3.5652,0;5.2157,3.002,0;6.0797,1.4974,0;10.9577,3.0721,0;9.2278,2.0582,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;9.2227,3.0634,0;1.7374,1.0057,0;6.088,2.5025,0;10.9627,2.0669,0;10.0978,1.5549,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.704,3.9329,0;6.8398,3.4298,0;5.972,3.9267,0;3.8824,6.7451,0;10.1011,6.2269,0;3.5484,5.8026,0;8.5887,5.3465,0;2.9058,5.0296,0;8.2434,6.2905,0;3.2548,4.0925,0;7.2578,6.4597,0;4.2399,3.9204,0;6.614,5.6945,0;4.8825,4.6934,0;6.9593,4.7505,0;10.9714,.0593,0;2.5998,-1.5032,0;5.9684,4.9267,0;4.8657,6.9271,0;10.9689,5.73,0;2.6052,1.5109,0;4.54,5.6384,0;7.9484,4.5717,0;11.8327,1.5739,0;-.8675,1.5031,0;.8675,-1.4978,0;3.2331,7.5057,0;10.0975,7.2269,0;1.3959,4.1448,0;8.2372,8.0405,0;3.2584,3.0925,0;6.3914,6.9592,0;6.9552,3.0005,0;10.1029,.5549,0;5.1078,3.4236,0;5.7482,5.194,0;3.9112,2.7518,0;5.2061,.4968,0;10.0851,4.0652,0;5.2154,3.502,0;6.5114,1.2451,0;11.3891,3.3249,0;8.7953,1.8073,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;7.7022,4.4329,0;6.8416,2.9298,0;3.1137,6.0497,0;8.9122,4.9653,0;2.5823,5.4108,0;8.7356,6.3786,0;2.7629,4.0029,0;7.4276,6.93,0;4.0702,3.4501,0;6.2927,6.0776,0;5.2049,4.3112,0;6.4668,4.6638,0;11.2192,.4935,0;10.7236,-.375,0;11.4057,-.1885,0;12.2637,1.8273,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.4001,7.977,0;10.5296,7.4784,0;.9613,4.3919,0;8.6693,8.292,0;2.8263,2.8409,0;6.3911,7.4592,0;
Duplicates	ChEBI185165_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185165_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185165_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185165_s0.sdf