CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190871_s0 (104754)

Formula C₃₁H₃₆O₁₇

MW 680.62

InChIKey OQXTWJWUDDWBJT-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 17

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -0.56

logP -1.1106

PSA 253.5

MR 159.501

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -622.95257

PM7_Total_Energy_ev -9311.19183

PM7_Electronic_Energy_ev -103126.53971

PM7_Dipole_Debye 6.24533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.167

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 551.13

PM7_COSMO_Volue_cubic_ang 752.28

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.167

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -4.375

PM7_Electronigativity_ev 4.375

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 2.5238165875527425

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-chromen-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1c2coc3c(c2=O)c(cc(c3C)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C(=O)O)O)O)O)O)O)O)OC)OC

Canonical_SMILES COc1cc(O[C@@H]2O[C@H](CO[C@H]3O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)c2c(c1C)occ(c2=O)c1ccc(c(c1)OC)OC

InChI 1/C31H36O17/c1-11-15(42-3)8-17(19-20(32)13(9-44-27(11)19)12-5-6-14(41-2)16(7-12)43-4)46-31-26(38)22(34)21(33)18(47-31)10-45-30-25(37)23(35)24(36)28(48-30)29(39)40/h5-9,18,21-26,28,30-31,33-38H,10H2,1-4H3,(H,39,40)/f/h39H

InChI_3D 1S/C31H36O17/c1-11-15(42-3)8-17(19-20(32)13(9-44-27(11)19)12-5-6-14(41-2)16(7-12)43-4)46-31-26(38)22(34)21(33)18(47-31)10-45-30-25(37)23(35)24(36)28(48-30)29(39)40/h5-9,18,21-26,28,30-31,33-38H,10H2,1-4H3,(H,39,40)/t18-,21-,22+,23+,24-,25+,26+,28-,30+,31-/m1/s1

AuxInfo 1/1/N:27,28,30,29,1,2,3,4,13,31,7,5,14,9,12,10,11,24,6,15,21,20,19,18,22,23,8,17,16,25,26,32,41,40,39,38,42,43,33,37,45,47,46,34,48,44,36,35/E:(39,40)/F:27,28,30,29,1,2,3,4,13,31,7,5,14,9,12,10,11,24,6,15,21,20,19,18,22,23,8,17,16,25,26,32,41,40,39,38,42,43,37,33,45,47,46,34,48,44,36,35/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s14;;s16;s17;s18;;s20;s19;s20;s21;s22;s23;s7;;;;s24;d15;d16;s8s13;s17s25;s24s26;s16;s18;s19;s20;s21;s22;s23;s11s26;s9s28;s10s29;s12s30;s25s31;s1;s2;s3;s4;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s37;s38;s39;s40;s41;s42;s43;/rC:4.3396,-1.5059,0;5.2021,-2.012,0;5.2134,-.0069,0;;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0747,-1.513,0;6.0848,-.5079,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;2.5486,-7.3107,0;1.8949,-8.0675,0;1.5413,-9.0085,0;.5543,-9.169,0;-1.333,-3.1067,0;-.6958,-3.8775,0;-.0828,-8.3982,0;-.9895,-2.1675,0;.2949,-3.7073,0;.2708,-7.4572,0;.0012,-1.9973,0;.8676,2.5138,0;6.9301,-3.0191,0;7.8168,-.5151,0;-2.3827,1.3736,0;.2836,-5.4573,0;2.5998,-1.5032,0;2.22,-6.3662,0;2.6052,1.5109,0;1.2614,-7.2871,0;.6484,-2.7664,0;3.5308,-7.4984,0;1.5198,-10.7583,0;-.9694,-10.0298,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-1.59,-7.509,0;-.986,-1.1675,0;.8675,-1.4978,0;6.9371,-2.0191,0;6.9528,-.0115,0;-1.5182,1.8762,0;.2772,-6.4573,0;3.9055,-1.7542,0;5.1993,-2.512,0;5.214,.4931,0;-.4327,-.2506,0;3.911,1.2524,0;2.3248,-8.3228,0;2.0327,-9.1009,0;.72,-9.6408,0;-1.6565,-3.488,0;-.5274,-4.3482,0;-.4074,-8.7785,0;-1.4817,-2.0794,0;.7865,-3.7983,0;-.2209,-7.3663,0;-.1686,-1.5271,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;6.4301,-3.0156,0;7.4301,-3.0227,0;6.9265,-3.5191,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2164,-5.4541,0;.7836,-5.4605,0;3.8576,-7.12,0;1.9497,-11.0136,0;-.9741,-10.5298,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-2.0254,-7.7549,0;-1.4182,-.916,0;

Duplicates ChEBI190871_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190871_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190871_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190871_s0.sdf

Formula	C₃₁H₃₆O₁₇
MW	680.62
InChIKey	OQXTWJWUDDWBJT-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	17
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-0.56
logP	-1.1106
PSA	253.5
MR	159.501
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-622.95257
PM7_Total_Energy_ev	-9311.19183
PM7_Electronic_Energy_ev	-103126.53971
PM7_Dipole_Debye	6.24533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.167
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	551.13
PM7_COSMO_Volue_cubic_ang	752.28
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.167
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-4.375
PM7_Electronigativity_ev	4.375
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	2.5238165875527425
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-chromen-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1c2coc3c(c2=O)c(cc(c3C)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C(=O)O)O)O)O)O)O)O)OC)OC
Canonical_SMILES	COc1cc(O[C@@H]2O[C@H](CO[C@H]3O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)c2c(c1C)occ(c2=O)c1ccc(c(c1)OC)OC
InChI	1/C31H36O17/c1-11-15(42-3)8-17(19-20(32)13(9-44-27(11)19)12-5-6-14(41-2)16(7-12)43-4)46-31-26(38)22(34)21(33)18(47-31)10-45-30-25(37)23(35)24(36)28(48-30)29(39)40/h5-9,18,21-26,28,30-31,33-38H,10H2,1-4H3,(H,39,40)/f/h39H
InChI_3D	1S/C31H36O17/c1-11-15(42-3)8-17(19-20(32)13(9-44-27(11)19)12-5-6-14(41-2)16(7-12)43-4)46-31-26(38)22(34)21(33)18(47-31)10-45-30-25(37)23(35)24(36)28(48-30)29(39)40/h5-9,18,21-26,28,30-31,33-38H,10H2,1-4H3,(H,39,40)/t18-,21-,22+,23+,24-,25+,26+,28-,30+,31-/m1/s1
AuxInfo	1/1/N:27,28,30,29,1,2,3,4,13,31,7,5,14,9,12,10,11,24,6,15,21,20,19,18,22,23,8,17,16,25,26,32,41,40,39,38,42,43,33,37,45,47,46,34,48,44,36,35/E:(39,40)/F:27,28,30,29,1,2,3,4,13,31,7,5,14,9,12,10,11,24,6,15,21,20,19,18,22,23,8,17,16,25,26,32,41,40,39,38,42,43,37,33,45,47,46,34,48,44,36,35/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s14;;s16;s17;s18;;s20;s19;s20;s21;s22;s23;s7;;;;s24;d15;d16;s8s13;s17s25;s24s26;s16;s18;s19;s20;s21;s22;s23;s11s26;s9s28;s10s29;s12s30;s25s31;s1;s2;s3;s4;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s37;s38;s39;s40;s41;s42;s43;/rC:4.3396,-1.5059,0;5.2021,-2.012,0;5.2134,-.0069,0;;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0747,-1.513,0;6.0848,-.5079,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;2.5486,-7.3107,0;1.8949,-8.0675,0;1.5413,-9.0085,0;.5543,-9.169,0;-1.333,-3.1067,0;-.6958,-3.8775,0;-.0828,-8.3982,0;-.9895,-2.1675,0;.2949,-3.7073,0;.2708,-7.4572,0;.0012,-1.9973,0;.8676,2.5138,0;6.9301,-3.0191,0;7.8168,-.5151,0;-2.3827,1.3736,0;.2836,-5.4573,0;2.5998,-1.5032,0;2.22,-6.3662,0;2.6052,1.5109,0;1.2614,-7.2871,0;.6484,-2.7664,0;3.5308,-7.4984,0;1.5198,-10.7583,0;-.9694,-10.0298,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-1.59,-7.509,0;-.986,-1.1675,0;.8675,-1.4978,0;6.9371,-2.0191,0;6.9528,-.0115,0;-1.5182,1.8762,0;.2772,-6.4573,0;3.9055,-1.7542,0;5.1993,-2.512,0;5.214,.4931,0;-.4327,-.2506,0;3.911,1.2524,0;2.3248,-8.3228,0;2.0327,-9.1009,0;.72,-9.6408,0;-1.6565,-3.488,0;-.5274,-4.3482,0;-.4074,-8.7785,0;-1.4817,-2.0794,0;.7865,-3.7983,0;-.2209,-7.3663,0;-.1686,-1.5271,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;6.4301,-3.0156,0;7.4301,-3.0227,0;6.9265,-3.5191,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2164,-5.4541,0;.7836,-5.4605,0;3.8576,-7.12,0;1.9497,-11.0136,0;-.9741,-10.5298,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-2.0254,-7.7549,0;-1.4182,-.916,0;
Duplicates	ChEBI190871_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190871_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190871_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190871_s0.sdf