CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188971_s0 (103249)

Formula C₃₈H₄₈O₂₂

MW 856.78

InChIKey IJZGFTCXUSMUHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 60

Number_Rings 9

Number_Bonds 116

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 22

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -2.82

logP -3.9537

PSA 313.06

MR 188.91

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -818.58553

PM7_Total_Energy_ev -11808.47789

PM7_Electronic_Energy_ev -151918.74446

PM7_Dipole_Debye 1.15471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 643.89

PM7_COSMO_Volue_cubic_ang 933.61

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 8.56

PM7_Global_Hardness_ev 4.28

PM7_Global_Softness_ev 0.2336448598130841

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -1.07

PM7_Electrophilicity_ev 2.3081804906542054

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[6-[(3~{R},3~{a}~{S},6~{R},6~{a}~{S})-3-(1,3-benzodioxol-5-yl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-3,4-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc2c(cc1C3C4COC(C4CO3)c5cc6c(cc5OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)OCO6)OCO2

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)CO[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)Oc2cc3OCOc3cc2[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C38H48O22/c39-6-22-25(41)28(44)31(47)36(57-22)51-10-24-27(43)30(46)35(60-37-32(48)29(45)26(42)23(7-40)58-37)38(59-24)56-18-5-21-20(54-12-55-21)4-14(18)34-16-9-49-33(15(16)8-50-34)13-1-2-17-19(3-13)53-11-52-17/h1-5,15-16,22-48H,6-12H2

InChI_3D 1S/C38H48O22/c39-6-22-25(41)28(44)31(47)36(57-22)51-10-24-27(43)30(46)35(60-37-32(48)29(45)26(42)23(7-40)58-37)38(59-24)56-18-5-21-20(54-12-55-21)4-14(18)34-16-9-49-33(15(16)8-50-34)13-1-2-17-19(3-13)53-11-52-17/h1-5,15-16,22-48H,6-12H2/t15-,16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,37,36,13,14,38,15,16,6,7,19,20,8,12,9,10,11,31,30,32,25,24,26,22,21,23,28,27,17,18,29,34,33,35,57,56,52,51,53,49,48,50,55,54,43,44,60,39,40,41,42,58,46,45,47,59/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;s2;s3d8;s4;s5d10;d5s7;;;;;s6;s7;s13s17;s14s18s19;;;;s21;s22;s23;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s8s15;s9s15;s10s16;s11s16;s14s17;s13s18;s30s33;s31s34;s32s35;s21;s22;s23;s24;s25;s26;s27;s28;s36;s37;s12s35;s29s33;s34s38;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s37;s37;s38;s38;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;/rC:;.868,.5079,0;.868,-1.5037,0;-1.0738,-4.8369,0;-2.2707,-6.4537,0;0,-1.0058,0;-2.0737,-4.7287,0;1.736,0,0;1.736,-1.0071,0;-.6784,-5.7615,0;-1.2775,-6.571,0;-2.6721,-5.5371,0;-2.7661,-1.5078,0;-.8667,-3.1341,0;3.2858,-.5036,0;.2677,-7.0884,0;-.8653,-1.507,0;-2.7759,-3.1257,0;-1.8169,-1.8224,0;-1.8229,-2.8225,0;-7.8862,-2.722,0;-2.1681,-12.7285,0;-5.7834,-7.6964,0;-8.7248,-3.2668,0;-3.14,-12.964,0;-4.8909,-8.1476,0;-6.9925,-3.1707,0;-1.8806,-11.7706,0;-5.8446,-6.6982,0;-8.6691,-4.2705,0;-3.8314,-12.2343,0;-4.0512,-7.5951,0;-6.9368,-4.1744,0;-2.572,-11.041,0;-5.0049,-6.1457,0;-9.1823,-5.9436,0;-5.4,-11.4585,0;-3.3609,-9.2032,0;2.6938,.311,0;2.6938,-1.3184,0;.2765,-6.0814,0;-.6929,-7.391,0;-.2749,-2.3212,0;-3.3589,-2.3133,0;-7.7748,-4.7294,0;-3.5509,-11.2691,0;-4.1039,-6.5913,0;-6.8386,-1.3202,0;-.4297,-12.9295,0;-7.5218,-7.4952,0;-9.4104,-1.6567,0;-2.4403,-14.568,0;-5.9384,-9.5495,0;-5.2547,-3.377,0;-.8373,-10.3657,0;-9.4755,-6.8996,0;-6.2964,-11.0152,0;-4.4111,-5.3411,0;-6.5396,-5.0921,0;-2.9665,-10.1221,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.7763,-4.435,0;-2.5684,-6.8554,0;-3.1976,-1.2552,0;-2.56,-1.0522,0;-.4339,-3.3845,0;-1.0705,-3.5907,0;3.6573,-.169,0;3.6574,-.8382,0;.7654,-7.0405,0;.3673,-7.5783,0;-1.0704,-1.051,0;-3.2103,-3.3732,0;-1.4124,-2.1163,0;-2.2256,-2.5262,0;-8.2279,-2.3571,0;-2.1375,-13.2275,0;-5.9272,-8.1752,0;-9.2118,-3.3803,0;-3.5569,-13.2401,0;-4.5481,-8.5115,0;-6.8487,-2.6919,0;-1.4338,-11.9949,0;-6.3309,-6.8146,0;-9.1655,-4.2101,0;-4.1283,-12.6366,0;-3.5643,-7.4816,0;-6.4502,-4.0595,0;-2.1543,-10.7662,0;-5.3488,-5.7827,0;-9.6603,-5.7969,0;-8.7042,-6.0902,0;-5.6217,-11.9067,0;-5.1784,-11.0103,0;-2.9015,-9.0059,0;-3.8204,-9.4004,0;-7.0358,-.8607,0;-.2311,-13.3884,0;-7.8199,-7.8966,0;-9.9067,-1.5963,0;-2.7372,-14.9703,0;-5.7412,-10.0089,0;-4.9554,-2.9765,0;-.3406,-10.4231,0;-9.9628,-7.0116,0;-6.7125,-11.2925,0;

Duplicates ChEBI188971_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188971_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188971_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188971_s0.sdf

Formula	C₃₈H₄₈O₂₂
MW	856.78
InChIKey	IJZGFTCXUSMUHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	60
Number_Rings	9
Number_Bonds	116
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	22
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-2.82
logP	-3.9537
PSA	313.06
MR	188.91
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-818.58553
PM7_Total_Energy_ev	-11808.47789
PM7_Electronic_Energy_ev	-151918.74446
PM7_Dipole_Debye	1.15471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	643.89
PM7_COSMO_Volue_cubic_ang	933.61
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	8.56
PM7_Global_Hardness_ev	4.28
PM7_Global_Softness_ev	0.2336448598130841
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-1.07
PM7_Electrophilicity_ev	2.3081804906542054
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[6-[(3~{R},3~{a}~{S},6~{R},6~{a}~{S})-3-(1,3-benzodioxol-5-yl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-3,4-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc2c(cc1C3C4COC(C4CO3)c5cc6c(cc5OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)OCO6)OCO2
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)CO[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)Oc2cc3OCOc3cc2[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C38H48O22/c39-6-22-25(41)28(44)31(47)36(57-22)51-10-24-27(43)30(46)35(60-37-32(48)29(45)26(42)23(7-40)58-37)38(59-24)56-18-5-21-20(54-12-55-21)4-14(18)34-16-9-49-33(15(16)8-50-34)13-1-2-17-19(3-13)53-11-52-17/h1-5,15-16,22-48H,6-12H2
InChI_3D	1S/C38H48O22/c39-6-22-25(41)28(44)31(47)36(57-22)51-10-24-27(43)30(46)35(60-37-32(48)29(45)26(42)23(7-40)58-37)38(59-24)56-18-5-21-20(54-12-55-21)4-14(18)34-16-9-49-33(15(16)8-50-34)13-1-2-17-19(3-13)53-11-52-17/h1-5,15-16,22-48H,6-12H2/t15-,16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,37,36,13,14,38,15,16,6,7,19,20,8,12,9,10,11,31,30,32,25,24,26,22,21,23,28,27,17,18,29,34,33,35,57,56,52,51,53,49,48,50,55,54,43,44,60,39,40,41,42,58,46,45,47,59/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;s2;s3d8;s4;s5d10;d5s7;;;;;s6;s7;s13s17;s14s18s19;;;;s21;s22;s23;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s8s15;s9s15;s10s16;s11s16;s14s17;s13s18;s30s33;s31s34;s32s35;s21;s22;s23;s24;s25;s26;s27;s28;s36;s37;s12s35;s29s33;s34s38;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s37;s37;s38;s38;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;/rC:;.868,.5079,0;.868,-1.5037,0;-1.0738,-4.8369,0;-2.2707,-6.4537,0;0,-1.0058,0;-2.0737,-4.7287,0;1.736,0,0;1.736,-1.0071,0;-.6784,-5.7615,0;-1.2775,-6.571,0;-2.6721,-5.5371,0;-2.7661,-1.5078,0;-.8667,-3.1341,0;3.2858,-.5036,0;.2677,-7.0884,0;-.8653,-1.507,0;-2.7759,-3.1257,0;-1.8169,-1.8224,0;-1.8229,-2.8225,0;-7.8862,-2.722,0;-2.1681,-12.7285,0;-5.7834,-7.6964,0;-8.7248,-3.2668,0;-3.14,-12.964,0;-4.8909,-8.1476,0;-6.9925,-3.1707,0;-1.8806,-11.7706,0;-5.8446,-6.6982,0;-8.6691,-4.2705,0;-3.8314,-12.2343,0;-4.0512,-7.5951,0;-6.9368,-4.1744,0;-2.572,-11.041,0;-5.0049,-6.1457,0;-9.1823,-5.9436,0;-5.4,-11.4585,0;-3.3609,-9.2032,0;2.6938,.311,0;2.6938,-1.3184,0;.2765,-6.0814,0;-.6929,-7.391,0;-.2749,-2.3212,0;-3.3589,-2.3133,0;-7.7748,-4.7294,0;-3.5509,-11.2691,0;-4.1039,-6.5913,0;-6.8386,-1.3202,0;-.4297,-12.9295,0;-7.5218,-7.4952,0;-9.4104,-1.6567,0;-2.4403,-14.568,0;-5.9384,-9.5495,0;-5.2547,-3.377,0;-.8373,-10.3657,0;-9.4755,-6.8996,0;-6.2964,-11.0152,0;-4.4111,-5.3411,0;-6.5396,-5.0921,0;-2.9665,-10.1221,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.7763,-4.435,0;-2.5684,-6.8554,0;-3.1976,-1.2552,0;-2.56,-1.0522,0;-.4339,-3.3845,0;-1.0705,-3.5907,0;3.6573,-.169,0;3.6574,-.8382,0;.7654,-7.0405,0;.3673,-7.5783,0;-1.0704,-1.051,0;-3.2103,-3.3732,0;-1.4124,-2.1163,0;-2.2256,-2.5262,0;-8.2279,-2.3571,0;-2.1375,-13.2275,0;-5.9272,-8.1752,0;-9.2118,-3.3803,0;-3.5569,-13.2401,0;-4.5481,-8.5115,0;-6.8487,-2.6919,0;-1.4338,-11.9949,0;-6.3309,-6.8146,0;-9.1655,-4.2101,0;-4.1283,-12.6366,0;-3.5643,-7.4816,0;-6.4502,-4.0595,0;-2.1543,-10.7662,0;-5.3488,-5.7827,0;-9.6603,-5.7969,0;-8.7042,-6.0902,0;-5.6217,-11.9067,0;-5.1784,-11.0103,0;-2.9015,-9.0059,0;-3.8204,-9.4004,0;-7.0358,-.8607,0;-.2311,-13.3884,0;-7.8199,-7.8966,0;-9.9067,-1.5963,0;-2.7372,-14.9703,0;-5.7412,-10.0089,0;-4.9554,-2.9765,0;-.3406,-10.4231,0;-9.9628,-7.0116,0;-6.7125,-11.2925,0;
Duplicates	ChEBI188971_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188971_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188971_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188971_s0.sdf