CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191843_s0 (105586)

Formula C₃₅H₃₆O₁₅

MW 696.66

InChIKey KDXWZGOCBQGWEB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 15

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 0.6

logP 0.7122

PSA 231.13

MR 169.495

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -525.12471

PM7_Total_Energy_ev -9212.79531

PM7_Electronic_Energy_ev -94220.80789

PM7_Dipole_Debye 4.43734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 649.03

PM7_COSMO_Volue_cubic_ang 781.34

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -5.053

PM7_Electronigativity_ev 5.053

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 3.14443460591133

OPENEYE_Name [(3~{R},4~{S},5~{S})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2~{S})-7-hydroxy-4-oxo-chroman-2-yl]phenoxy]tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(cc2c1C(=O)CC(O2)c3ccc(cc3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(COC(=O)C=Cc6ccc(cc6)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1OC[C@@]([C@@H]1O)(O)COC(=O)/C=C/c1ccc(cc1)O

InChI 1/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2

InChI_3D 1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+/t25-,27+,29+,30+,31+,32+,33+,34-,35-/m0/s1

AuxInfo 1/0/N:2,3,20,4,5,7,8,6,9,10,1,21,11,23,34,35,24,13,14,16,18,17,12,19,25,15,30,22,27,26,28,29,31,32,33,47,41,42,36,37,44,43,45,46,49,39,48,38,40,50/E:(1,2)(4,5)(6,7)(9,10)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s2d3;s4d5;s11d12;s7d8;s9d10;s6d11;s12;s13;w20;s21;s19;;s14s23;;s26;s26;;s27;s28;s29;s24s29;s30;s33;d19;d22;s15s25;s24s32;s30s31;s16;s18;s26;s27;s29;s33;s34;s17s31;s22s35;s28s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s35;s35;s41;s42;s43;s44;s45;s46;s47;/rC:.868,-.4978,0;2.2506,16.4009,0;3.9815,16.5206,0;4.8077,2.1103,0;3.179,2.7081,0;;2.1812,17.4037,0;3.9121,17.5234,0;5.1541,3.054,0;3.5253,3.6518,0;.868,1.5138,0;1.736,-.0012,0;3.1504,15.9644,0;3.8219,1.9422,0;1.7374,1.0057,0;3.0116,17.97,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.2194,14.9668,0;4.1179,14.5278,0;4.1869,13.5302,0;3.4761,-.0036,0;4.2743,10.3842,0;3.4774,1.0034,0;7.8379,5.6456,0;7.8421,4.6456,0;6.9727,6.147,0;5.5521,9.3853,0;6.9722,4.1419,0;6.1028,5.6433,0;4.7222,8.8275,0;5.2752,10.3477,0;8.1014,2.8049,0;5.1544,12.0935,0;2.5999,-1.5032,0;3.3575,12.9716,0;2.6052,1.5109,0;3.9312,9.44,0;6.0981,4.6382,0;2.9425,18.9676,0;-.8675,1.5031,0;8.436,7.2902,0;9.5645,4.9549,0;7.1747,10.0408,0;6.26,10.5214,0;8.7466,2.041,0;5.1175,5.4723,0;5.0854,13.0912,0;5.8474,7.4873,0;.8677,-.9978,0;1.8363,16.121,0;4.4304,16.3005,0;5.1275,1.726,0;2.6865,2.6219,0;-.4327,-.2506,0;1.7313,17.6218,0;4.3276,17.8015,0;5.6469,3.138,0;3.2038,4.0347,0;.8678,2.0138,0;2.8047,14.6875,0;4.5326,14.8071,0;3.9687,.0821,0;3.6456,-.474,0;3.7892,10.5052,0;4.3443,10.8793,0;3.9696,.9156,0;8.3305,5.5599,0;8.0141,4.1761,0;7.2944,6.5298,0;5.7865,8.9436,0;6.6528,3.7572,0;5.9321,6.1133,0;4.3757,8.4671,0;8.4834,3.1275,0;7.7194,2.4823,0;4.6556,12.059,0;5.6532,12.1281,0;2.4933,19.1872,0;-1.2998,1.2518,0;8.9284,7.3772,0;9.8871,4.5729,0;7.5687,9.733,0;6.431,10.9913,0;9.2388,2.1294,0;

Duplicates ChEBI191843_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191843_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191843_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191843_s0.sdf

Formula	C₃₅H₃₆O₁₅
MW	696.66
InChIKey	KDXWZGOCBQGWEB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	15
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	0.6
logP	0.7122
PSA	231.13
MR	169.495
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-525.12471
PM7_Total_Energy_ev	-9212.79531
PM7_Electronic_Energy_ev	-94220.80789
PM7_Dipole_Debye	4.43734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	649.03
PM7_COSMO_Volue_cubic_ang	781.34
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-5.053
PM7_Electronigativity_ev	5.053
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	3.14443460591133
OPENEYE_Name	[(3~{R},4~{S},5~{S})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2~{S})-7-hydroxy-4-oxo-chroman-2-yl]phenoxy]tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(cc2c1C(=O)CC(O2)c3ccc(cc3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(COC(=O)C=Cc6ccc(cc6)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1OC[C@@]([C@@H]1O)(O)COC(=O)/C=C/c1ccc(cc1)O
InChI	1/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2
InChI_3D	1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+/t25-,27+,29+,30+,31+,32+,33+,34-,35-/m0/s1
AuxInfo	1/0/N:2,3,20,4,5,7,8,6,9,10,1,21,11,23,34,35,24,13,14,16,18,17,12,19,25,15,30,22,27,26,28,29,31,32,33,47,41,42,36,37,44,43,45,46,49,39,48,38,40,50/E:(1,2)(4,5)(6,7)(9,10)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s2d3;s4d5;s11d12;s7d8;s9d10;s6d11;s12;s13;w20;s21;s19;;s14s23;;s26;s26;;s27;s28;s29;s24s29;s30;s33;d19;d22;s15s25;s24s32;s30s31;s16;s18;s26;s27;s29;s33;s34;s17s31;s22s35;s28s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s35;s35;s41;s42;s43;s44;s45;s46;s47;/rC:.868,-.4978,0;2.2506,16.4009,0;3.9815,16.5206,0;4.8077,2.1103,0;3.179,2.7081,0;;2.1812,17.4037,0;3.9121,17.5234,0;5.1541,3.054,0;3.5253,3.6518,0;.868,1.5138,0;1.736,-.0012,0;3.1504,15.9644,0;3.8219,1.9422,0;1.7374,1.0057,0;3.0116,17.97,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.2194,14.9668,0;4.1179,14.5278,0;4.1869,13.5302,0;3.4761,-.0036,0;4.2743,10.3842,0;3.4774,1.0034,0;7.8379,5.6456,0;7.8421,4.6456,0;6.9727,6.147,0;5.5521,9.3853,0;6.9722,4.1419,0;6.1028,5.6433,0;4.7222,8.8275,0;5.2752,10.3477,0;8.1014,2.8049,0;5.1544,12.0935,0;2.5999,-1.5032,0;3.3575,12.9716,0;2.6052,1.5109,0;3.9312,9.44,0;6.0981,4.6382,0;2.9425,18.9676,0;-.8675,1.5031,0;8.436,7.2902,0;9.5645,4.9549,0;7.1747,10.0408,0;6.26,10.5214,0;8.7466,2.041,0;5.1175,5.4723,0;5.0854,13.0912,0;5.8474,7.4873,0;.8677,-.9978,0;1.8363,16.121,0;4.4304,16.3005,0;5.1275,1.726,0;2.6865,2.6219,0;-.4327,-.2506,0;1.7313,17.6218,0;4.3276,17.8015,0;5.6469,3.138,0;3.2038,4.0347,0;.8678,2.0138,0;2.8047,14.6875,0;4.5326,14.8071,0;3.9687,.0821,0;3.6456,-.474,0;3.7892,10.5052,0;4.3443,10.8793,0;3.9696,.9156,0;8.3305,5.5599,0;8.0141,4.1761,0;7.2944,6.5298,0;5.7865,8.9436,0;6.6528,3.7572,0;5.9321,6.1133,0;4.3757,8.4671,0;8.4834,3.1275,0;7.7194,2.4823,0;4.6556,12.059,0;5.6532,12.1281,0;2.4933,19.1872,0;-1.2998,1.2518,0;8.9284,7.3772,0;9.8871,4.5729,0;7.5687,9.733,0;6.431,10.9913,0;9.2388,2.1294,0;
Duplicates	ChEBI191843_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191843_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191843_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191843_s0.sdf