CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191723_s0 (105483)

Formula C₃₂H₃₈O₁₇

MW 694.64

InChIKey TUTPGZDOPYRLSX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 49

Number_Rings 8

Number_Bonds 94

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 17

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -1.08

logP -1.7779

PSA 233.91

MR 156.527

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -597.35689

PM7_Total_Energy_ev -9460.00987

PM7_Electronic_Energy_ev -105420.70318

PM7_Dipole_Debye 5.18911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev -0.016

PM7_COSMO_Area_square_ang 571.57

PM7_COSMO_Volue_cubic_ang 762.06

PM7_Electron_Affinity_ev 0.016

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -4.274

PM7_Electronigativity_ev 4.274

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 2.145030061061531

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[[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]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc2c(cc1C3C4COC(C4CO3)c5cc6c(cc5OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)OCO6)OCO2

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

InChI 1/C32H38O17/c33-6-21-23(35)25(37)27(39)31(47-21)49-30-26(38)24(36)22(7-34)48-32(30)46-17-5-20-19(44-11-45-20)4-13(17)29-15-9-40-28(14(15)8-41-29)12-1-2-16-18(3-12)43-10-42-16/h1-5,14-15,21-39H,6-11H2

InChI_3D 1S/C32H38O17/c33-6-21-23(35)25(37)27(39)31(47-21)49-30-26(38)24(36)22(7-34)48-32(30)46-17-5-20-19(44-11-45-20)4-13(17)29-15-9-40-28(14(15)8-41-29)12-1-2-16-18(3-12)43-10-42-16/h1-5,14-15,21-39H,6-11H2/t14-,15-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,31,32,13,14,15,16,6,7,19,20,8,12,9,10,11,27,28,23,24,21,22,25,17,18,26,29,30,46,47,43,44,41,42,45,37,38,33,34,35,36,48,39,40,49/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;s2;s3d8;s4;s5d10;d5s7;;;;;s6;s7;s13s17;s14s18s19;;;s21;s22;s21;s22;s23;s24;s25;s26;s27;s28;s8s15;s9s15;s10s16;s11s16;s14s17;s13s18;s27s29;s28s30;s21;s22;s23;s24;s25;s31;s32;s12s30;s26s29;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;s31;s32;s32;s41;s42;s43;s44;s45;s46;s47;/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;-5.7834,-7.6964,0;-8.7248,-3.2668,0;-4.8909,-8.1476,0;-6.9925,-3.1707,0;-5.8446,-6.6982,0;-8.6691,-4.2705,0;-4.0512,-7.5951,0;-6.9368,-4.1744,0;-5.0049,-6.1457,0;-9.1823,-5.9436,0;-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;-4.1039,-6.5913,0;-6.8386,-1.3202,0;-7.5218,-7.4952,0;-9.4104,-1.6567,0;-5.9384,-9.5495,0;-5.2547,-3.377,0;-9.4755,-6.8996,0;-2.9665,-10.1221,0;-4.4111,-5.3411,0;-6.5396,-5.0921,0;-.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;-5.9272,-8.1752,0;-9.2118,-3.3803,0;-4.5481,-8.5115,0;-6.8487,-2.6919,0;-6.3309,-6.8146,0;-9.1655,-4.2101,0;-3.5643,-7.4816,0;-6.4502,-4.0595,0;-5.3488,-5.7827,0;-9.6603,-5.7969,0;-8.7042,-6.0902,0;-3.8204,-9.4004,0;-2.9015,-9.0059,0;-7.0358,-.8607,0;-7.8199,-7.8966,0;-9.9067,-1.5963,0;-5.7412,-10.0089,0;-4.9554,-2.9765,0;-9.9628,-7.0116,0;-3.2658,-10.5226,0;

Duplicates ChEBI191723_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191723_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191723_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191723_s0.sdf

Formula	C₃₂H₃₈O₁₇
MW	694.64
InChIKey	TUTPGZDOPYRLSX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	49
Number_Rings	8
Number_Bonds	94
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	17
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-1.08
logP	-1.7779
PSA	233.91
MR	156.527
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-597.35689
PM7_Total_Energy_ev	-9460.00987
PM7_Electronic_Energy_ev	-105420.70318
PM7_Dipole_Debye	5.18911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	-0.016
PM7_COSMO_Area_square_ang	571.57
PM7_COSMO_Volue_cubic_ang	762.06
PM7_Electron_Affinity_ev	0.016
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-4.274
PM7_Electronigativity_ev	4.274
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	2.145030061061531
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[[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]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc2c(cc1C3C4COC(C4CO3)c5cc6c(cc5OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)OCO6)OCO2
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2cc3OCOc3cc2[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C32H38O17/c33-6-21-23(35)25(37)27(39)31(47-21)49-30-26(38)24(36)22(7-34)48-32(30)46-17-5-20-19(44-11-45-20)4-13(17)29-15-9-40-28(14(15)8-41-29)12-1-2-16-18(3-12)43-10-42-16/h1-5,14-15,21-39H,6-11H2
InChI_3D	1S/C32H38O17/c33-6-21-23(35)25(37)27(39)31(47-21)49-30-26(38)24(36)22(7-34)48-32(30)46-17-5-20-19(44-11-45-20)4-13(17)29-15-9-40-28(14(15)8-41-29)12-1-2-16-18(3-12)43-10-42-16/h1-5,14-15,21-39H,6-11H2/t14-,15-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,31,32,13,14,15,16,6,7,19,20,8,12,9,10,11,27,28,23,24,21,22,25,17,18,26,29,30,46,47,43,44,41,42,45,37,38,33,34,35,36,48,39,40,49/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;s2;s3d8;s4;s5d10;d5s7;;;;;s6;s7;s13s17;s14s18s19;;;s21;s22;s21;s22;s23;s24;s25;s26;s27;s28;s8s15;s9s15;s10s16;s11s16;s14s17;s13s18;s27s29;s28s30;s21;s22;s23;s24;s25;s31;s32;s12s30;s26s29;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;s31;s32;s32;s41;s42;s43;s44;s45;s46;s47;/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;-5.7834,-7.6964,0;-8.7248,-3.2668,0;-4.8909,-8.1476,0;-6.9925,-3.1707,0;-5.8446,-6.6982,0;-8.6691,-4.2705,0;-4.0512,-7.5951,0;-6.9368,-4.1744,0;-5.0049,-6.1457,0;-9.1823,-5.9436,0;-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;-4.1039,-6.5913,0;-6.8386,-1.3202,0;-7.5218,-7.4952,0;-9.4104,-1.6567,0;-5.9384,-9.5495,0;-5.2547,-3.377,0;-9.4755,-6.8996,0;-2.9665,-10.1221,0;-4.4111,-5.3411,0;-6.5396,-5.0921,0;-.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;-5.9272,-8.1752,0;-9.2118,-3.3803,0;-4.5481,-8.5115,0;-6.8487,-2.6919,0;-6.3309,-6.8146,0;-9.1655,-4.2101,0;-3.5643,-7.4816,0;-6.4502,-4.0595,0;-5.3488,-5.7827,0;-9.6603,-5.7969,0;-8.7042,-6.0902,0;-3.8204,-9.4004,0;-2.9015,-9.0059,0;-7.0358,-.8607,0;-7.8199,-7.8966,0;-9.9067,-1.5963,0;-5.7412,-10.0089,0;-4.9554,-2.9765,0;-9.9628,-7.0116,0;-3.2658,-10.5226,0;
Duplicates	ChEBI191723_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191723_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191723_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191723_s0.sdf