CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191552_s0 (105342)

Formula C₃₆H₃₆O₁₇

MW 740.67

InChIKey VFFCBWDFYBEZAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 53

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 17

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -0.02

logP 0.2261

PSA 275.5

MR 180.467

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -603.78367

PM7_Total_Energy_ev -9925.79465

PM7_Electronic_Energy_ev -106706.16139

PM7_Dipole_Debye 8.52799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.396

PM7_LUMO_Energy_ev -1.468

PM7_COSMO_Area_square_ang 640.47

PM7_COSMO_Volue_cubic_ang 812.62

PM7_Electron_Affinity_ev 1.468

PM7_Ionization_Energy_ev 9.396

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -5.432

PM7_Electronigativity_ev 5.432

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 3.721824419778002

OPENEYE_Name [4-[5-hydroxy-4-oxo-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-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-chromen-2-yl]phenyl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)OC(=O)C=Cc6ccc(c(c6)O)O

Canonical_SMILES O=C(Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)/C=C/c1ccc(c(c1)O)O

InChI 1/C36H36O17/c1-15-29(42)31(44)33(46)35(49-15)48-14-26-30(43)32(45)34(47)36(53-26)51-19-11-22(39)28-23(40)13-24(52-25(28)12-19)17-4-6-18(7-5-17)50-27(41)9-3-16-2-8-20(37)21(38)10-16/h2-13,15,26,29-39,42-47H,14H2,1H3

InChI_3D 1S/C36H36O17/c1-15-29(42)31(44)33(46)35(49-15)48-14-26-30(43)32(45)34(47)36(53-26)51-19-11-22(39)28-23(40)13-24(52-25(28)12-19)17-4-6-18(7-5-17)50-27(41)9-3-16-2-8-20(37)21(38)10-16/h2-13,15,26,29-39,42-47H,14H2,1H3/b9-3+/t15-,26+,29-,30+,31-,32-,33-,34-,35-,36+/m0/s1

AuxInfo 1/0/N:35,3,22,1,2,4,5,6,23,7,9,8,19,36,31,12,10,14,17,15,16,18,21,20,13,32,24,11,27,28,25,26,30,29,34,33,42,43,44,37,38,47,48,45,46,50,49,53,40,51,52,39,41/E:(4,5)(6,7)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;;s3d7;d8s11;s4d5;s6;s7d15;s8d9;s9d11;;s10d19;s11s19;s12;w22;s23;;;s25;s26;s26;s25;s27;s28;s29;s30;s31;s32;d21;d24;s13s20;s31s34;s32s33;s15;s16;s18;s25;s26;s27;s28;s29;s30;s14s24;s17s33;s34s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:4.344,2.5014,0;5.208,.9968,0;8.698,6.9965,0;5.2157,3.002,0;6.0797,1.4974,0;9.5631,7.4982,0;9.5643,5.4931,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;8.6942,5.9964,0;1.7374,1.0057,0;6.088,2.5025,0;10.4331,6.9949,0;10.4382,5.9897,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.827,5.4985,0;7.8247,4.4985,0;6.9575,4.0005,0;-5.77,-.3048,0;-1.1701,4.2122,0;-6.4144,.46,0;-2.1556,4.0423,0;-.5258,3.4474,0;-4.7845,-.1349,0;-6.0697,1.4043,0;-2.5003,3.098,0;-.8705,2.5031,0;-4.4399,.8093,0;-7.0547,1.5769,0;-3.1468,2.3351,0;2.5998,-1.5032,0;6.0927,4.5025,0;2.6052,1.5109,0;-5.0807,1.5837,0;-1.8595,2.3236,0;11.2981,7.4966,0;11.3038,5.489,0;.8675,-1.4978,0;-5.1746,-1.9504,0;.3454,5.0872,0;-7.5379,-.8817,0;-2.1506,5.7923,0;.3402,2.9474,0;-3.0617,-.4421,0;6.9552,3.0005,0;-.8675,1.5031,0;-3.7933,1.5722,0;3.9112,2.7518,0;5.2061,.4968,0;8.2652,7.2468,0;5.2154,3.502,0;6.5114,1.2451,0;9.5628,7.9982,0;9.5624,4.9931,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;7.3946,5.7495,0;8.2571,4.2474,0;-6.203,-.5548,0;-1.3403,4.6823,0;-6.8474,.71,0;-2.6479,4.1301,0;-.2048,3.8307,0;-4.786,-.6349,0;-6.0712,1.9043,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0076,.5581,0;-7.141,1.0844,0;-6.9683,2.0694,0;-7.5472,1.6632,0;-2.7654,2.0119,0;-3.5283,2.6584,0;11.2971,7.9966,0;11.737,5.7386,0;1.3004,-1.748,0;-5.4968,-2.3328,0;.3454,5.5872,0;-8.0304,-.7954,0;-2.5829,6.0435,0;.7732,3.1974,0;-2.8916,-.9123,0;

Duplicates ChEBI191552_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191552_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191552_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191552_s0.sdf

Formula	C₃₆H₃₆O₁₇
MW	740.67
InChIKey	VFFCBWDFYBEZAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	53
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	17
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-0.02
logP	0.2261
PSA	275.5
MR	180.467
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-603.78367
PM7_Total_Energy_ev	-9925.79465
PM7_Electronic_Energy_ev	-106706.16139
PM7_Dipole_Debye	8.52799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.396
PM7_LUMO_Energy_ev	-1.468
PM7_COSMO_Area_square_ang	640.47
PM7_COSMO_Volue_cubic_ang	812.62
PM7_Electron_Affinity_ev	1.468
PM7_Ionization_Energy_ev	9.396
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-5.432
PM7_Electronigativity_ev	5.432
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	3.721824419778002
OPENEYE_Name	[4-[5-hydroxy-4-oxo-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-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-chromen-2-yl]phenyl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)OC(=O)C=Cc6ccc(c(c6)O)O
Canonical_SMILES	O=C(Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)/C=C/c1ccc(c(c1)O)O
InChI	1/C36H36O17/c1-15-29(42)31(44)33(46)35(49-15)48-14-26-30(43)32(45)34(47)36(53-26)51-19-11-22(39)28-23(40)13-24(52-25(28)12-19)17-4-6-18(7-5-17)50-27(41)9-3-16-2-8-20(37)21(38)10-16/h2-13,15,26,29-39,42-47H,14H2,1H3
InChI_3D	1S/C36H36O17/c1-15-29(42)31(44)33(46)35(49-15)48-14-26-30(43)32(45)34(47)36(53-26)51-19-11-22(39)28-23(40)13-24(52-25(28)12-19)17-4-6-18(7-5-17)50-27(41)9-3-16-2-8-20(37)21(38)10-16/h2-13,15,26,29-39,42-47H,14H2,1H3/b9-3+/t15-,26+,29-,30+,31-,32-,33-,34-,35-,36+/m0/s1
AuxInfo	1/0/N:35,3,22,1,2,4,5,6,23,7,9,8,19,36,31,12,10,14,17,15,16,18,21,20,13,32,24,11,27,28,25,26,30,29,34,33,42,43,44,37,38,47,48,45,46,50,49,53,40,51,52,39,41/E:(4,5)(6,7)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;;s3d7;d8s11;s4d5;s6;s7d15;s8d9;s9d11;;s10d19;s11s19;s12;w22;s23;;;s25;s26;s26;s25;s27;s28;s29;s30;s31;s32;d21;d24;s13s20;s31s34;s32s33;s15;s16;s18;s25;s26;s27;s28;s29;s30;s14s24;s17s33;s34s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:4.344,2.5014,0;5.208,.9968,0;8.698,6.9965,0;5.2157,3.002,0;6.0797,1.4974,0;9.5631,7.4982,0;9.5643,5.4931,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;8.6942,5.9964,0;1.7374,1.0057,0;6.088,2.5025,0;10.4331,6.9949,0;10.4382,5.9897,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.827,5.4985,0;7.8247,4.4985,0;6.9575,4.0005,0;-5.77,-.3048,0;-1.1701,4.2122,0;-6.4144,.46,0;-2.1556,4.0423,0;-.5258,3.4474,0;-4.7845,-.1349,0;-6.0697,1.4043,0;-2.5003,3.098,0;-.8705,2.5031,0;-4.4399,.8093,0;-7.0547,1.5769,0;-3.1468,2.3351,0;2.5998,-1.5032,0;6.0927,4.5025,0;2.6052,1.5109,0;-5.0807,1.5837,0;-1.8595,2.3236,0;11.2981,7.4966,0;11.3038,5.489,0;.8675,-1.4978,0;-5.1746,-1.9504,0;.3454,5.0872,0;-7.5379,-.8817,0;-2.1506,5.7923,0;.3402,2.9474,0;-3.0617,-.4421,0;6.9552,3.0005,0;-.8675,1.5031,0;-3.7933,1.5722,0;3.9112,2.7518,0;5.2061,.4968,0;8.2652,7.2468,0;5.2154,3.502,0;6.5114,1.2451,0;9.5628,7.9982,0;9.5624,4.9931,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;7.3946,5.7495,0;8.2571,4.2474,0;-6.203,-.5548,0;-1.3403,4.6823,0;-6.8474,.71,0;-2.6479,4.1301,0;-.2048,3.8307,0;-4.786,-.6349,0;-6.0712,1.9043,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0076,.5581,0;-7.141,1.0844,0;-6.9683,2.0694,0;-7.5472,1.6632,0;-2.7654,2.0119,0;-3.5283,2.6584,0;11.2971,7.9966,0;11.737,5.7386,0;1.3004,-1.748,0;-5.4968,-2.3328,0;.3454,5.5872,0;-8.0304,-.7954,0;-2.5829,6.0435,0;.7732,3.1974,0;-2.8916,-.9123,0;
Duplicates	ChEBI191552_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191552_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191552_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191552_s0.sdf