CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190870 (104753)

Formula C₃₂H₄₀O₁₇

MW 696.66

InChIKey XTMLHNGHWHHERJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 49

Number_Rings 7

Number_Bonds 95

Rotat_Bonds 17

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 -1.07

logP -1.8342

PSA 233.91

MR 158.482

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -613.54188

PM7_Total_Energy_ev -9487.36642

PM7_Electronic_Energy_ev -104301.10587

PM7_Dipole_Debye 2.76406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 585.3

PM7_COSMO_Volue_cubic_ang 769.26

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -4.4595

PM7_Electronigativity_ev 4.4595

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 2.334993571680169

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

SMILES c1cc2c(cc1C3C4COC(C4CO3)Oc5ccc(c(c5)OC)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)OCO2

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3OC)O[C@H]3OC[C@H]4[C@@H]3CO[C@@H]4c3ccc4c(c3)OCO4)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C32H40O17/c1-40-19-7-14(46-30-16-10-41-29(15(16)9-42-30)13-2-4-17-20(6-13)45-12-44-17)3-5-18(19)47-32-28(39)26(37)24(35)22(49-32)11-43-31-27(38)25(36)23(34)21(8-33)48-31/h2-7,15-16,21-39H,8-12H2,1H3

InChI_3D 1S/C32H40O17/c1-40-19-7-14(46-30-16-10-41-29(15(16)9-42-30)13-2-4-17-20(6-13)45-12-44-17)3-5-18(19)47-32-28(39)26(37)24(35)22(49-32)11-43-31-27(38)25(36)23(34)21(8-33)48-31/h2-7,15-16,21-39H,8-12H2,1H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1

AuxInfo 1/0/N:30,1,3,2,4,5,6,31,14,13,32,15,7,10,18,17,8,11,12,9,25,26,22,21,20,19,24,23,16,27,29,28,45,42,41,40,39,44,43,48,35,36,49,33,34,46,47,38,37/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s5d8;s3d6;s4;s6d11;;;;s7;s13;s14s16s17;;;s19;s20;s19;s20;s22;s21;s17;s23;s24;;s25;s26;s8s15;s9s15;s13s16;s14s27;s26s28;s25s29;s19;s20;s21;s22;s23;s24;s31;s10s27;s11s28;s12s30;s29s32;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s32;s32;s39;s40;s41;s42;s43;s44;s45;/rC:;.868,.5079,0;-5.6547,-1.982,0;-6.6478,-2.0996,0;.868,-1.5037,0;-5.8538,-.2583,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-5.2547,-1.0654,0;-7.2469,-1.2924,0;-6.853,-.3677,0;-2.2774,-.6986,0;-1.8118,-3.1555,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.4829,-1.6831,0;-1.6124,-2.1755,0;-9.58,-3.7839,0;-15.8217,-2.6196,0;-10.4201,-3.2414,0;-15.7779,-1.6206,0;-8.6875,-3.3327,0;-14.9816,-3.1621,0;-14.8848,-1.1592,0;-10.3672,-2.2376,0;-3.22,-2.3588,0;-8.6346,-2.3289,0;-14.0885,-2.7007,0;-8.4424,.3205,0;-13.7035,.1319,0;-12.1038,-2.4537,0;2.6938,.311,0;2.6938,-1.3184,0;-1.2778,-.5897,0;-2.8055,-3.2688,0;-9.4742,-1.7763,0;-14.0356,-1.697,0;-8.5287,-5.1828,0;-16.4981,-4.2337,0;-11.1013,-4.8534,0;-17.5132,-1.8469,0;-7.6948,-3.2121,0;-13.922,-4.5548,0;-13.0285,.8697,0;-4.2611,-.9522,0;-8.24,-1.4101,0;-7.449,.4352,0;-13.0962,-2.5772,0;-.4337,.2487,0;.868,1.0079,0;-5.3567,-2.3835,0;-6.8458,-2.5587,0;.8677,-2.0037,0;-5.6538,.1999,0;-2.2793,-.1986,0;-2.7749,-.6482,0;-1.8073,-3.6554,0;-1.3141,-3.2033,0;3.6573,-.169,0;3.6574,-.8382,0;-.5718,-1.9118,0;-2.9174,-1.4358,0;-1.6661,-1.6784,0;-9.9208,-4.1498,0;-16.3096,-2.5104,0;-10.9074,-3.1292,0;-15.9272,-1.1434,0;-8.5424,-3.8112,0;-15.3212,-3.529,0;-15.1887,-.7622,0;-10.5151,-1.76,0;-3.6509,-2.6126,0;-8.1477,-2.4425,0;-13.9406,-3.1783,0;-8.3851,-.1762,0;-8.9391,.2632,0;-8.4998,.8172,0;-14.0724,.4694,0;-13.3346,-.2056,0;-12.0421,-2.9499,0;-12.1656,-1.9575,0;-8.7246,-5.6428,0;-16.9941,-4.2969,0;-11.5975,-4.9151,0;-17.8171,-1.4499,0;-7.3944,-3.6118,0;-14.1152,-5.0159,0;-13.1792,1.3465,0;

Duplicates ChEBI190870

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190870.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190870.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190870.sdf

Formula	C₃₂H₄₀O₁₇
MW	696.66
InChIKey	XTMLHNGHWHHERJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	49
Number_Rings	7
Number_Bonds	95
Rotat_Bonds	17
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	-1.07
logP	-1.8342
PSA	233.91
MR	158.482
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-613.54188
PM7_Total_Energy_ev	-9487.36642
PM7_Electronic_Energy_ev	-104301.10587
PM7_Dipole_Debye	2.76406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	585.3
PM7_COSMO_Volue_cubic_ang	769.26
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-4.4595
PM7_Electronigativity_ev	4.4595
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	2.334993571680169
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[4-[[(3~{S},3~{a}~{R},6~{R},6~{a}~{R})-3-(1,3-benzodioxol-5-yl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc2c(cc1C3C4COC(C4CO3)Oc5ccc(c(c5)OC)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)OCO2
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3OC)O[C@H]3OC[C@H]4[C@@H]3CO[C@@H]4c3ccc4c(c3)OCO4)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C32H40O17/c1-40-19-7-14(46-30-16-10-41-29(15(16)9-42-30)13-2-4-17-20(6-13)45-12-44-17)3-5-18(19)47-32-28(39)26(37)24(35)22(49-32)11-43-31-27(38)25(36)23(34)21(8-33)48-31/h2-7,15-16,21-39H,8-12H2,1H3
InChI_3D	1S/C32H40O17/c1-40-19-7-14(46-30-16-10-41-29(15(16)9-42-30)13-2-4-17-20(6-13)45-12-44-17)3-5-18(19)47-32-28(39)26(37)24(35)22(49-32)11-43-31-27(38)25(36)23(34)21(8-33)48-31/h2-7,15-16,21-39H,8-12H2,1H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1
AuxInfo	1/0/N:30,1,3,2,4,5,6,31,14,13,32,15,7,10,18,17,8,11,12,9,25,26,22,21,20,19,24,23,16,27,29,28,45,42,41,40,39,44,43,48,35,36,49,33,34,46,47,38,37/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s5d8;s3d6;s4;s6d11;;;;s7;s13;s14s16s17;;;s19;s20;s19;s20;s22;s21;s17;s23;s24;;s25;s26;s8s15;s9s15;s13s16;s14s27;s26s28;s25s29;s19;s20;s21;s22;s23;s24;s31;s10s27;s11s28;s12s30;s29s32;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s32;s32;s39;s40;s41;s42;s43;s44;s45;/rC:;.868,.5079,0;-5.6547,-1.982,0;-6.6478,-2.0996,0;.868,-1.5037,0;-5.8538,-.2583,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-5.2547,-1.0654,0;-7.2469,-1.2924,0;-6.853,-.3677,0;-2.2774,-.6986,0;-1.8118,-3.1555,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.4829,-1.6831,0;-1.6124,-2.1755,0;-9.58,-3.7839,0;-15.8217,-2.6196,0;-10.4201,-3.2414,0;-15.7779,-1.6206,0;-8.6875,-3.3327,0;-14.9816,-3.1621,0;-14.8848,-1.1592,0;-10.3672,-2.2376,0;-3.22,-2.3588,0;-8.6346,-2.3289,0;-14.0885,-2.7007,0;-8.4424,.3205,0;-13.7035,.1319,0;-12.1038,-2.4537,0;2.6938,.311,0;2.6938,-1.3184,0;-1.2778,-.5897,0;-2.8055,-3.2688,0;-9.4742,-1.7763,0;-14.0356,-1.697,0;-8.5287,-5.1828,0;-16.4981,-4.2337,0;-11.1013,-4.8534,0;-17.5132,-1.8469,0;-7.6948,-3.2121,0;-13.922,-4.5548,0;-13.0285,.8697,0;-4.2611,-.9522,0;-8.24,-1.4101,0;-7.449,.4352,0;-13.0962,-2.5772,0;-.4337,.2487,0;.868,1.0079,0;-5.3567,-2.3835,0;-6.8458,-2.5587,0;.8677,-2.0037,0;-5.6538,.1999,0;-2.2793,-.1986,0;-2.7749,-.6482,0;-1.8073,-3.6554,0;-1.3141,-3.2033,0;3.6573,-.169,0;3.6574,-.8382,0;-.5718,-1.9118,0;-2.9174,-1.4358,0;-1.6661,-1.6784,0;-9.9208,-4.1498,0;-16.3096,-2.5104,0;-10.9074,-3.1292,0;-15.9272,-1.1434,0;-8.5424,-3.8112,0;-15.3212,-3.529,0;-15.1887,-.7622,0;-10.5151,-1.76,0;-3.6509,-2.6126,0;-8.1477,-2.4425,0;-13.9406,-3.1783,0;-8.3851,-.1762,0;-8.9391,.2632,0;-8.4998,.8172,0;-14.0724,.4694,0;-13.3346,-.2056,0;-12.0421,-2.9499,0;-12.1656,-1.9575,0;-8.7246,-5.6428,0;-16.9941,-4.2969,0;-11.5975,-4.9151,0;-17.8171,-1.4499,0;-7.3944,-3.6118,0;-14.1152,-5.0159,0;-13.1792,1.3465,0;
Duplicates	ChEBI190870
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190870.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190870.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190870.sdf