CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191727_s0 (105487)

Formula C₃₁H₃₈O₁₅

MW 650.63

InChIKey NBGJGWFIDMDCAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 10

ONatoms 15

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 0.19

logP -0.5896

PSA 219.36

MR 154.714

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -527.51406

PM7_Total_Energy_ev -8747.27477

PM7_Electronic_Energy_ev -82835.52225

PM7_Dipole_Debye 2.18736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 624.33

PM7_COSMO_Volue_cubic_ang 724.69

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 2.850180255274811

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-benzofuran-5-yl]propoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc2c(cc1c3cc4cc(cc(c4o3)OC)CCCOC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)OCO2

Canonical_SMILES OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](OCCCc3cc(OC)c4c(c3)cc(o4)c3ccc4c(c3)OCO4)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C31H38O15/c1-39-20-8-14(7-16-10-18(44-29(16)20)15-4-5-17-19(9-15)43-13-42-17)3-2-6-40-30-27(37)26(36)24(34)22(46-30)12-41-31-28(38)25(35)23(33)21(11-32)45-31/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3

InChI_3D 1S/C31H38O15/c1-39-20-8-14(7-16-10-18(44-29(16)20)15-4-5-17-19(9-15)43-13-42-17)3-2-6-40-30-27(37)26(36)24(34)22(46-30)12-41-31-28(38)25(35)23(33)21(11-32)45-31/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3/t21-,22+,23-,24+,25-,26-,27-,28-,30+,31-/m0/s1

AuxInfo 1/0/N:26,30,27,1,2,31,3,6,5,4,28,29,15,9,8,7,11,14,12,13,22,23,18,19,16,17,21,20,10,25,24,43,39,40,37,38,42,41,44,46,45,33,34,32,35,36/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1d5;s3d6;s7;s2;s5d11;s6d10;d4s8;;;;s16;s17;s16;s17;s18;s19;s20;s21;;s9;s22;s23;s27;s30;s10s14;s11s15;s12s15;s22s24;s23s25;s16;s17;s18;s19;s20;s21;s28;s13s26;s24s29;s25s31;s1;s2;s3;s4;s5;s6;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s37;s38;s39;s40;s41;s42;s43;/rC:;.868,.5079,0;-2.4564,-3.5842,0;-.9693,-2.5088,0;.868,-1.5037,0;-3.961,-2.718,0;-1.9541,-2.7194,0;0,-1.0058,0;-3.457,-3.5884,0;-2.4588,-1.848,0;1.736,0,0;1.736,-1.0071,0;-3.4645,-1.8434,0;-.8653,-1.507,0;3.2858,-.5036,0;-13.1178,-7.3887,0;-7.0512,-9.2622,0;-12.9595,-6.4012,0;-7.8234,-8.6268,0;-12.3455,-8.024,0;-6.1128,-8.9166,0;-12.0193,-6.0455,0;-7.6555,-7.6357,0;-11.4054,-7.6683,0;-5.9449,-7.9255,0;-4.9657,-.9794,0;-3.9545,-4.4558,0;-10.6975,-4.8986,0;-9.4054,-7.6509,0;-4.4521,-5.3232,0;-4.9497,-6.1907,0;-1.7859,-1.0988,0;2.6938,.311,0;2.6938,-1.3184,0;-11.2375,-6.6773,0;-6.7154,-7.28,0;-13.9751,-8.9143,0;-6.1675,-10.7727,0;-14.7093,-6.4267,0;-8.6852,-10.1498,0;-11.4529,-9.5292,0;-4.3628,-8.9065,0;-9.9422,-4.2432,0;-3.9657,-.9781,0;-10.4054,-7.6596,0;-5.4473,-7.0581,0;-.4337,.2487,0;.868,1.0079,0;-2.206,-4.017,0;-.5973,-2.8429,0;.8677,-2.0037,0;-4.461,-2.7202,0;3.6573,-.169,0;3.6574,-.8382,0;-13.5899,-7.224,0;-7.4317,-9.5865,0;-13.053,-5.9101,0;-8.2945,-8.4594,0;-12.7251,-8.3495,0;-6.0236,-9.4085,0;-12.2756,-5.6162,0;-7.7476,-7.1442,0;-11.3133,-8.1597,0;-5.4742,-8.0943,0;-4.965,-1.4794,0;-4.9663,-.4794,0;-5.4657,-.9801,0;-3.5208,-4.7046,0;-4.3883,-4.207,0;-11.0252,-4.521,0;-10.3698,-5.2763,0;-9.4011,-8.1509,0;-9.4098,-7.1509,0;-4.0184,-5.572,0;-4.8858,-5.0744,0;-4.516,-6.4394,0;-5.3834,-5.9419,0;-14.4751,-8.9201,0;-6.415,-11.2071,0;-14.9656,-5.9974,0;-9.1852,-10.1542,0;-11.6979,-9.9651,0;-4.1103,-9.3381,0;-10.0372,-3.7523,0;

Duplicates ChEBI191727_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191727_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191727_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191727_s0.sdf

Formula	C₃₁H₃₈O₁₅
MW	650.63
InChIKey	NBGJGWFIDMDCAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	10
ONatoms	15
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	0.19
logP	-0.5896
PSA	219.36
MR	154.714
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-527.51406
PM7_Total_Energy_ev	-8747.27477
PM7_Electronic_Energy_ev	-82835.52225
PM7_Dipole_Debye	2.18736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	624.33
PM7_COSMO_Volue_cubic_ang	724.69
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	2.850180255274811
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-benzofuran-5-yl]propoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc2c(cc1c3cc4cc(cc(c4o3)OC)CCCOC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)OCO2
Canonical_SMILES	OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](OCCCc3cc(OC)c4c(c3)cc(o4)c3ccc4c(c3)OCO4)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C31H38O15/c1-39-20-8-14(7-16-10-18(44-29(16)20)15-4-5-17-19(9-15)43-13-42-17)3-2-6-40-30-27(37)26(36)24(34)22(46-30)12-41-31-28(38)25(35)23(33)21(11-32)45-31/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3
InChI_3D	1S/C31H38O15/c1-39-20-8-14(7-16-10-18(44-29(16)20)15-4-5-17-19(9-15)43-13-42-17)3-2-6-40-30-27(37)26(36)24(34)22(46-30)12-41-31-28(38)25(35)23(33)21(11-32)45-31/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3/t21-,22+,23-,24+,25-,26-,27-,28-,30+,31-/m0/s1
AuxInfo	1/0/N:26,30,27,1,2,31,3,6,5,4,28,29,15,9,8,7,11,14,12,13,22,23,18,19,16,17,21,20,10,25,24,43,39,40,37,38,42,41,44,46,45,33,34,32,35,36/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1d5;s3d6;s7;s2;s5d11;s6d10;d4s8;;;;s16;s17;s16;s17;s18;s19;s20;s21;;s9;s22;s23;s27;s30;s10s14;s11s15;s12s15;s22s24;s23s25;s16;s17;s18;s19;s20;s21;s28;s13s26;s24s29;s25s31;s1;s2;s3;s4;s5;s6;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s37;s38;s39;s40;s41;s42;s43;/rC:;.868,.5079,0;-2.4564,-3.5842,0;-.9693,-2.5088,0;.868,-1.5037,0;-3.961,-2.718,0;-1.9541,-2.7194,0;0,-1.0058,0;-3.457,-3.5884,0;-2.4588,-1.848,0;1.736,0,0;1.736,-1.0071,0;-3.4645,-1.8434,0;-.8653,-1.507,0;3.2858,-.5036,0;-13.1178,-7.3887,0;-7.0512,-9.2622,0;-12.9595,-6.4012,0;-7.8234,-8.6268,0;-12.3455,-8.024,0;-6.1128,-8.9166,0;-12.0193,-6.0455,0;-7.6555,-7.6357,0;-11.4054,-7.6683,0;-5.9449,-7.9255,0;-4.9657,-.9794,0;-3.9545,-4.4558,0;-10.6975,-4.8986,0;-9.4054,-7.6509,0;-4.4521,-5.3232,0;-4.9497,-6.1907,0;-1.7859,-1.0988,0;2.6938,.311,0;2.6938,-1.3184,0;-11.2375,-6.6773,0;-6.7154,-7.28,0;-13.9751,-8.9143,0;-6.1675,-10.7727,0;-14.7093,-6.4267,0;-8.6852,-10.1498,0;-11.4529,-9.5292,0;-4.3628,-8.9065,0;-9.9422,-4.2432,0;-3.9657,-.9781,0;-10.4054,-7.6596,0;-5.4473,-7.0581,0;-.4337,.2487,0;.868,1.0079,0;-2.206,-4.017,0;-.5973,-2.8429,0;.8677,-2.0037,0;-4.461,-2.7202,0;3.6573,-.169,0;3.6574,-.8382,0;-13.5899,-7.224,0;-7.4317,-9.5865,0;-13.053,-5.9101,0;-8.2945,-8.4594,0;-12.7251,-8.3495,0;-6.0236,-9.4085,0;-12.2756,-5.6162,0;-7.7476,-7.1442,0;-11.3133,-8.1597,0;-5.4742,-8.0943,0;-4.965,-1.4794,0;-4.9663,-.4794,0;-5.4657,-.9801,0;-3.5208,-4.7046,0;-4.3883,-4.207,0;-11.0252,-4.521,0;-10.3698,-5.2763,0;-9.4011,-8.1509,0;-9.4098,-7.1509,0;-4.0184,-5.572,0;-4.8858,-5.0744,0;-4.516,-6.4394,0;-5.3834,-5.9419,0;-14.4751,-8.9201,0;-6.415,-11.2071,0;-14.9656,-5.9974,0;-9.1852,-10.1542,0;-11.6979,-9.9651,0;-4.1103,-9.3381,0;-10.0372,-3.7523,0;
Duplicates	ChEBI191727_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191727_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191727_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191727_s0.sdf