CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191795 (105548)

Formula C₃₆H₃₆O₁₇

MW 740.67

InChIKey JBDZOCOBUGXPJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 95

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 17

HB_Donor 14

HB_Acceptor 14

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -4.01

logP 0.5099

PSA 310.91

MR 179.332

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -633.21348

PM7_Total_Energy_ev -9926.96481

PM7_Electronic_Energy_ev -113734.88309

PM7_Dipole_Debye 11.76094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 597.61

PM7_COSMO_Volue_cubic_ang 794.38

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.5335

PM7_Electronigativity_ev 4.5335

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.4741329300589863

OPENEYE_Name (2~{R},3~{R},4~{S})-2-(3,4-dihydroxyphenyl)-4-[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromane-3,5,7-triol

SMILES c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)C4c5c(c(c(cc5O)O)C6C(C(C(C(O6)CO)O)O)O)OC(C4O)c7ccc(c(c7)O)O)O2)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O

InChI 1/C36H36O17/c37-10-23-28(47)30(49)31(50)36(51-23)26-21(45)9-20(44)25-27(29(48)33(53-35(25)26)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-22(46)32(52-34(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,22-23,27-33,36-50H,7,10H2

InChI_3D 1S/C36H36O17/c37-10-23-28(47)30(49)31(50)36(51-23)26-21(45)9-20(44)25-27(29(48)33(53-35(25)26)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-22(46)32(52-34(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,22-23,27-33,36-50H,7,10H2/t22-,23+,27-,28+,29+,30-,31+,32+,33+,36-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,25,7,8,36,9,10,11,17,18,21,19,20,22,23,24,30,35,12,13,14,26,34,31,33,32,27,28,15,16,29,53,40,41,44,42,43,45,46,47,48,52,49,51,50,39,37,38/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;;;;;d11s12;d13s14;s3;s4;s5d17;s6d18;d7s11;s7d12;d8s13;s8d14;s11;s12s13;s9;s10;s14;s25s27;s26s28;s29;s32;s33;s34;s35;s15s27;s16s28;s29s35;s17;s18;s19;s20;s21;s22;s23;s24;s30;s31;s32;s33;s34;s36;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:3.1823,2.7109,0;-1.6367,5.3604,0;3.5228,3.6512,0;-2.5005,5.8643,0;4.8121,2.1155,0;-2.5068,3.8592,0;;2.5435,5.3174,0;3.8219,1.9422,0;-1.6354,4.3604,0;1.736,-.0012,0;.868,1.5138,0;1.2112,4.2044,0;.9072,5.9238,0;1.7374,1.0057,0;.5651,4.9767,0;4.5129,3.8245,0;-3.3719,5.3631,0;5.1626,3.0576,0;-3.3794,4.358,0;.868,-.4978,0;0,1.0057,0;2.1959,4.3792,0;1.8992,6.0897,0;2.6026,-.5032,0;.8674,3.2638,0;3.4774,1.0034,0;-.7695,3.8603,0;-.2134,7.2679,0;3.4761,-.0036,0;-.1234,3.0878,0;.6597,7.7661,0;.662,8.7661,0;-.2,9.2731,0;-1.0731,8.775,0;-2.7992,8.4867,0;2.6052,1.5109,0;-.4249,4.8087,0;-1.0843,7.7699,0;4.8533,4.7648,0;-4.2356,5.8671,0;6.1476,3.23,0;-4.2462,3.8594,0;.8675,-1.4978,0;-.8675,1.5031,0;3.3176,3.036,0;2.2467,7.0274,0;5.2002,.2965,0;-1.6395,2.2138,0;2.3841,8.0644,0;1.2706,10.4068,0;-1.3167,10.6205,0;-3.7856,8.322,0;2.6898,2.6247,0;-1.2033,5.6097,0;3.2013,4.0341,0;-2.499,6.3643,0;5.1319,1.7311,0;-2.5061,3.3592,0;-.4327,-.2506,0;3.0362,5.4022,0;2.9228,-.8872,0;2.2803,-.8855,0;1.3597,3.1767,0;3.9696,.9156,0;-1.0912,3.4775,0;-.5353,6.8853,0;3.6456,-.474,0;.0478,2.6181,0;.8288,7.2955,0;1.154,8.6772,0;.1241,9.6538,0;-1.2408,9.246,0;-2.8816,8.9799,0;-2.7169,7.9936,0;4.5313,5.1473,0;-4.2333,6.3671,0;6.3192,3.6996,0;-4.247,3.3594,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8102,3.1217,0;2.7396,7.1113,0;5.5207,-.0873,0;-2.0723,2.4641,0;2.5566,8.5337,0;1.7635,10.4907,0;-1.1428,11.0893,0;-4.1035,8.708,0;

Duplicates ChEBI191795;ChEBI191798

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191795.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191795.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191795.sdf

Formula	C₃₆H₃₆O₁₇
MW	740.67
InChIKey	JBDZOCOBUGXPJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	95
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	17
HB_Donor	14
HB_Acceptor	14
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-4.01
logP	0.5099
PSA	310.91
MR	179.332
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-633.21348
PM7_Total_Energy_ev	-9926.96481
PM7_Electronic_Energy_ev	-113734.88309
PM7_Dipole_Debye	11.76094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	597.61
PM7_COSMO_Volue_cubic_ang	794.38
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.5335
PM7_Electronigativity_ev	4.5335
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.4741329300589863
OPENEYE_Name	(2~{R},3~{R},4~{S})-2-(3,4-dihydroxyphenyl)-4-[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromane-3,5,7-triol
SMILES	c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)C4c5c(c(c(cc5O)O)C6C(C(C(C(O6)CO)O)O)O)OC(C4O)c7ccc(c(c7)O)O)O2)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O
InChI	1/C36H36O17/c37-10-23-28(47)30(49)31(50)36(51-23)26-21(45)9-20(44)25-27(29(48)33(53-35(25)26)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-22(46)32(52-34(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,22-23,27-33,36-50H,7,10H2
InChI_3D	1S/C36H36O17/c37-10-23-28(47)30(49)31(50)36(51-23)26-21(45)9-20(44)25-27(29(48)33(53-35(25)26)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-22(46)32(52-34(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,22-23,27-33,36-50H,7,10H2/t22-,23+,27-,28+,29+,30-,31+,32+,33+,36-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,25,7,8,36,9,10,11,17,18,21,19,20,22,23,24,30,35,12,13,14,26,34,31,33,32,27,28,15,16,29,53,40,41,44,42,43,45,46,47,48,52,49,51,50,39,37,38/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;;;;;d11s12;d13s14;s3;s4;s5d17;s6d18;d7s11;s7d12;d8s13;s8d14;s11;s12s13;s9;s10;s14;s25s27;s26s28;s29;s32;s33;s34;s35;s15s27;s16s28;s29s35;s17;s18;s19;s20;s21;s22;s23;s24;s30;s31;s32;s33;s34;s36;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:3.1823,2.7109,0;-1.6367,5.3604,0;3.5228,3.6512,0;-2.5005,5.8643,0;4.8121,2.1155,0;-2.5068,3.8592,0;;2.5435,5.3174,0;3.8219,1.9422,0;-1.6354,4.3604,0;1.736,-.0012,0;.868,1.5138,0;1.2112,4.2044,0;.9072,5.9238,0;1.7374,1.0057,0;.5651,4.9767,0;4.5129,3.8245,0;-3.3719,5.3631,0;5.1626,3.0576,0;-3.3794,4.358,0;.868,-.4978,0;0,1.0057,0;2.1959,4.3792,0;1.8992,6.0897,0;2.6026,-.5032,0;.8674,3.2638,0;3.4774,1.0034,0;-.7695,3.8603,0;-.2134,7.2679,0;3.4761,-.0036,0;-.1234,3.0878,0;.6597,7.7661,0;.662,8.7661,0;-.2,9.2731,0;-1.0731,8.775,0;-2.7992,8.4867,0;2.6052,1.5109,0;-.4249,4.8087,0;-1.0843,7.7699,0;4.8533,4.7648,0;-4.2356,5.8671,0;6.1476,3.23,0;-4.2462,3.8594,0;.8675,-1.4978,0;-.8675,1.5031,0;3.3176,3.036,0;2.2467,7.0274,0;5.2002,.2965,0;-1.6395,2.2138,0;2.3841,8.0644,0;1.2706,10.4068,0;-1.3167,10.6205,0;-3.7856,8.322,0;2.6898,2.6247,0;-1.2033,5.6097,0;3.2013,4.0341,0;-2.499,6.3643,0;5.1319,1.7311,0;-2.5061,3.3592,0;-.4327,-.2506,0;3.0362,5.4022,0;2.9228,-.8872,0;2.2803,-.8855,0;1.3597,3.1767,0;3.9696,.9156,0;-1.0912,3.4775,0;-.5353,6.8853,0;3.6456,-.474,0;.0478,2.6181,0;.8288,7.2955,0;1.154,8.6772,0;.1241,9.6538,0;-1.2408,9.246,0;-2.8816,8.9799,0;-2.7169,7.9936,0;4.5313,5.1473,0;-4.2333,6.3671,0;6.3192,3.6996,0;-4.247,3.3594,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8102,3.1217,0;2.7396,7.1113,0;5.5207,-.0873,0;-2.0723,2.4641,0;2.5566,8.5337,0;1.7635,10.4907,0;-1.1428,11.0893,0;-4.1035,8.708,0;
Duplicates	ChEBI191795;ChEBI191798
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191795.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191795.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191795.sdf