CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192063_s0 (105752)

Formula C₃₆H₃₈O₁₆

MW 726.69

InChIKey GSIREHLZHMQJNR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 16

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 0.68

logP 0.7208

PSA 240.36

MR 175.987

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -564.95568

PM7_Total_Energy_ev -9657.52875

PM7_Electronic_Energy_ev -105708.20146

PM7_Dipole_Debye 4.5207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 638.89

PM7_COSMO_Volue_cubic_ang 824.6

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 3.030123225030084

OPENEYE_Name [(3~{R},4~{S},5~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2~{R})-7-hydroxy-4-oxo-chroman-2-yl]phenoxy]tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl (~{E})-3-(4-hydroxy-3-methoxy-phenyl)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(c(c6)OC)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(c(c1)OC)O

InChI 1/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3

InChI_3D 1S/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+/t25-,28-,30-,31+,32-,33-,34-,35+,36+/m1/s1

AuxInfo 1/0/N:34,2,20,3,4,5,7,8,1,6,21,9,10,23,35,36,24,12,13,16,15,11,17,19,25,14,18,30,22,27,26,28,29,31,32,33,48,42,43,37,38,45,44,46,47,50,51,40,49,39,41,52/E:(4,5)(7,8)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;s1;s2d9;s3d4;s10d11;s7d8;s5d10;s6;s9d17;s11;s12;w20;s21;s19;;s13s23;;s26;s26;;s27;s28;s29;s24s29;;s30;s33;d19;d22;s14s25;s24s32;s30s31;s16;s17;s26;s27;s29;s33;s35;s15s31;s18s34;s22s36;s28s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;/rC:.868,-.4978,0;3.979,16.5242,0;4.8077,2.1103,0;3.179,2.7081,0;;3.9143,17.5222,0;5.1541,3.054,0;3.5253,3.6518,0;2.2479,16.407,0;.868,1.5138,0;1.736,-.0012,0;3.1504,15.9644,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;3.0118,17.9648,0;2.174,17.4095,0;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;1.2086,18.8475,0;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;-.8675,1.5031,0;2.9472,18.9627,0;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;1.2762,17.8498,0;5.0854,13.0912,0;5.8474,7.4873,0;.8677,-.9978,0;4.4279,16.3041,0;5.1275,1.726,0;2.6865,2.6219,0;-.4327,-.2506,0;4.3299,17.8003,0;5.6469,3.138,0;3.2038,4.0347,0;1.8336,16.1271,0;.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;1.7074,18.8813,0;.7097,18.8137,0;1.1748,19.3464,0;8.4834,3.1275,0;7.7194,2.4823,0;4.6556,12.059,0;5.6532,12.1281,0;-1.2998,1.2518,0;3.3631,19.2402,0;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 ChEBI192063_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192063_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192063_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192063_s0.sdf

Formula	C₃₆H₃₈O₁₆
MW	726.69
InChIKey	GSIREHLZHMQJNR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	16
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	0.68
logP	0.7208
PSA	240.36
MR	175.987
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-564.95568
PM7_Total_Energy_ev	-9657.52875
PM7_Electronic_Energy_ev	-105708.20146
PM7_Dipole_Debye	4.5207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	638.89
PM7_COSMO_Volue_cubic_ang	824.6
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	3.030123225030084
OPENEYE_Name	[(3~{R},4~{S},5~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2~{R})-7-hydroxy-4-oxo-chroman-2-yl]phenoxy]tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl (~{E})-3-(4-hydroxy-3-methoxy-phenyl)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(c(c6)OC)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(c(c1)OC)O
InChI	1/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3
InChI_3D	1S/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+/t25-,28-,30-,31+,32-,33-,34-,35+,36+/m1/s1
AuxInfo	1/0/N:34,2,20,3,4,5,7,8,1,6,21,9,10,23,35,36,24,12,13,16,15,11,17,19,25,14,18,30,22,27,26,28,29,31,32,33,48,42,43,37,38,45,44,46,47,50,51,40,49,39,41,52/E:(4,5)(7,8)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;s1;s2d9;s3d4;s10d11;s7d8;s5d10;s6;s9d17;s11;s12;w20;s21;s19;;s13s23;;s26;s26;;s27;s28;s29;s24s29;;s30;s33;d19;d22;s14s25;s24s32;s30s31;s16;s17;s26;s27;s29;s33;s35;s15s31;s18s34;s22s36;s28s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;/rC:.868,-.4978,0;3.979,16.5242,0;4.8077,2.1103,0;3.179,2.7081,0;;3.9143,17.5222,0;5.1541,3.054,0;3.5253,3.6518,0;2.2479,16.407,0;.868,1.5138,0;1.736,-.0012,0;3.1504,15.9644,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;3.0118,17.9648,0;2.174,17.4095,0;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;1.2086,18.8475,0;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;-.8675,1.5031,0;2.9472,18.9627,0;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;1.2762,17.8498,0;5.0854,13.0912,0;5.8474,7.4873,0;.8677,-.9978,0;4.4279,16.3041,0;5.1275,1.726,0;2.6865,2.6219,0;-.4327,-.2506,0;4.3299,17.8003,0;5.6469,3.138,0;3.2038,4.0347,0;1.8336,16.1271,0;.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;1.7074,18.8813,0;.7097,18.8137,0;1.1748,19.3464,0;8.4834,3.1275,0;7.7194,2.4823,0;4.6556,12.059,0;5.6532,12.1281,0;-1.2998,1.2518,0;3.3631,19.2402,0;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	ChEBI192063_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192063_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192063_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192063_s0.sdf