CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11602_s0 (9314)

Formula C₃₆H₇₀O₁₉

MW 806.94

InChIKey DFJVHKAPIXJTSC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 55

Number_Rings 2

Number_Bonds 126

Rotat_Bonds 36

Unbranched_Chain 3

Chiral_Centers 18

ONatoms 19

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -0.77

logP -2.1564

PSA 263.37

MR 192.167

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -828.78504

PM7_Total_Energy_ev -10975.72134

PM7_Electronic_Energy_ev -143328.04451

PM7_Dipole_Debye 5.45362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.396

PM7_LUMO_Energy_ev 1.216

PM7_COSMO_Area_square_ang 750.79

PM7_COSMO_Volue_cubic_ang 1041.53

PM7_Electron_Affinity_ev -1.216

PM7_Ionization_Energy_ev 9.396

PM7_Energy_Gap_ev 10.612

PM7_Global_Hardness_ev 5.306

PM7_Global_Softness_ev 0.18846588767433095

PM7_Chemical_Potential_ev -4.09

PM7_Electronigativity_ev 4.09

PM7_Back_Donation_Energy_ev -1.3265

PM7_Electrophilicity_ev 1.5763381078024878

OPENEYE_Name (2~{S})-1-[[(2~{S},3~{S},4~{R},5~{R},6~{R})-3,4,5-tris[(2~{R})-2-hydroxypropoxy]-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5,6-tris[(2~{R})-2-hydroxypropoxy]-2-[[(2~{R})-2-hydroxypropoxy]methyl]tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methoxy]propan-2-ol

SMILES C1(C(C(OC(C1OCC(C)O)OCC(C)O)COCC(C)O)OC2C(C(C(C(O2)COCC(C)O)OCC(C)O)OCC(C)O)OCC(C)O)OCC(C)O

Canonical_SMILES C[C@H](CO[C@H]1[C@H](O[C@H]2O[C@@H](COC[C@@H](O)C)[C@@H]([C@H]([C@H]2OC[C@H](O)C)OC[C@H](O)C)OC[C@H](O)C)[C@@H](COC[C@H](O)C)O[C@H]([C@H]1OC[C@H](O)C)OC[C@H](O)C)O

InChI 1/C36H70O19/c1-19(37)9-45-17-27-29(47-11-21(3)39)31(48-12-22(4)40)34(51-15-25(7)43)36(54-27)55-30-28(18-46-10-20(2)38)53-35(52-16-26(8)44)33(50-14-24(6)42)32(30)49-13-23(5)41/h19-44H,9-18H2,1-8H3

InChI_3D 1S/C36H70O19/c1-19(37)9-45-17-27-29(47-11-21(3)39)31(48-12-22(4)40)34(51-15-25(7)43)36(54-27)55-30-28(18-46-10-20(2)38)53-35(52-16-26(8)44)33(50-14-24(6)42)32(30)49-13-23(5)41/h19-44H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36+/m0/s1

AuxInfo 1/0/N:18,17,13,12,11,14,15,16,28,27,23,22,21,24,25,26,20,19,36,35,31,30,29,32,33,34,8,7,4,3,2,1,5,6,10,9,46,45,41,40,39,42,43,44,55,54,50,49,48,51,52,53,37,38,47/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s6;s5;;;;;;;;;s7;s8;;;;;;;;;s11s21;s12s22;s13s23;s14s24;s15s25;s16s26;s17s27;s18s28;s7s10;s8s9;s29;s30;s31;s32;s33;s34;s35;s36;s3s9;s1s21;s2s22;s4s23;s5s24;s6s25;s10s26;s19s27;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s39;s40;s41;s42;s43;s44;s45;s46;/rC:;-1.8527,-3.0914,0;-.8675,.4975,0;-.8687,-3.2698,0;.8675,.4975,0;-2.1956,-2.1519,0;-.8675,1.5027,0;-.221,-2.5011,0;-1.5479,-1.3832,0;.8675,1.5027,0;2.6928,-1.658,0;-6.5314,-3.9114,0;-2.2516,-7.0232,0;5.5461,1.3178,0;-4.7636,.9149,0;2.2504,5.2561,0;-2.5543,5.265,0;3.4575,-6.9205,0;-1.852,1.3271,0;.8985,-3.8461,0;1.2841,-1.5333,0;-4.5614,-3.5661,0;-1.5601,-5.1465,0;3.5762,.9724,0;-3.4796,-.6185,0;1.5589,3.3794,0;-2.2031,3.296,0;2.178,-5.3833,0;1.9261,-2.3,0;-5.5464,-3.7387,0;-1.9059,-6.0849,0;4.5612,1.1451,0;-4.1216,.1482,0;1.9046,4.3177,0;-2.3787,4.2805,0;2.8177,-6.1519,0;0,2.0104,0;-.5574,-1.5539,0;2.5682,-3.0667,0;-5.3738,-4.7237,0;-.9675,-6.4306,0;4.7339,.1601,0;-3.3549,.7902,0;2.843,3.972,0;-1.3943,4.4561,0;3.5863,-5.5121,0;-1.2077,-.4429,0;.642,-.7667,0;-3.5764,-3.3935,0;-1.2144,-4.2082,0;2.5912,.7997,0;-2.8376,-1.3852,0;1.2132,2.441,0;-2.0275,2.3116,0;1.5382,-4.6147,0;-.321,-.3833,0;-1.8542,-3.5914,0;-1.36,.5838,0;-.4364,-3.5211,0;1.0376,.0273,0;-2.6286,-2.4019,0;-1.0404,1.9719,0;.2134,-2.2537,0;-1.9809,-1.1332,0;1.3597,1.4149,0;2.3718,-1.2746,0;3.0138,-2.0413,0;3.0761,-1.3369,0;-6.6177,-3.4189,0;-6.4451,-4.4038,0;-7.0239,-3.9977,0;-2.7207,-6.8503,0;-1.7824,-7.196,0;-2.4244,-7.4924,0;5.4598,1.8103,0;5.6325,.8253,0;6.0386,1.4042,0;-5.1469,.5939,0;-4.3802,1.2359,0;-5.0846,1.2982,0;1.7812,5.4289,0;2.7195,5.0832,0;2.4232,5.7252,0;-3.0465,5.1772,0;-2.0621,5.3528,0;-2.6421,5.7572,0;3.0732,-7.2403,0;3.8418,-6.6006,0;3.7774,-7.3048,0;-2.3442,1.2393,0;-1.7642,.8349,0;.5142,-4.166,0;1.2828,-3.5263,0;1.6674,-1.2123,0;.9008,-1.8544,0;-4.4751,-4.0586,0;-4.6477,-3.0736,0;-1.091,-5.3194,0;-2.0293,-4.9737,0;3.6625,.4799,0;3.4898,1.4649,0;-3.0962,-.2975,0;-3.8629,-.9395,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.7109,3.3838,0;-2.6954,3.2083,0;2.5623,-5.0634,0;1.7937,-5.7032,0;1.5428,-2.621,0;-5.6327,-3.2462,0;-2.375,-5.912,0;4.4748,1.6376,0;-4.5049,-.1728,0;1.4355,4.4906,0;-2.871,4.1927,0;2.4334,-6.4718,0;2.3967,-3.5363,0;-5.7571,-5.0447,0;-.8826,-6.9233,0;5.2035,-.0113,0;-3.4412,1.2827,0;3.2273,4.2919,0;-1.0721,4.0737,0;4.0555,-5.685,0;

Duplicates DB11602_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11602_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11602_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11602_s0.sdf

Formula	C₃₆H₇₀O₁₉
MW	806.94
InChIKey	DFJVHKAPIXJTSC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	55
Number_Rings	2
Number_Bonds	126
Rotat_Bonds	36
Unbranched_Chain	3
Chiral_Centers	18
ONatoms	19
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-0.77
logP	-2.1564
PSA	263.37
MR	192.167
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-828.78504
PM7_Total_Energy_ev	-10975.72134
PM7_Electronic_Energy_ev	-143328.04451
PM7_Dipole_Debye	5.45362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.396
PM7_LUMO_Energy_ev	1.216
PM7_COSMO_Area_square_ang	750.79
PM7_COSMO_Volue_cubic_ang	1041.53
PM7_Electron_Affinity_ev	-1.216
PM7_Ionization_Energy_ev	9.396
PM7_Energy_Gap_ev	10.612
PM7_Global_Hardness_ev	5.306
PM7_Global_Softness_ev	0.18846588767433095
PM7_Chemical_Potential_ev	-4.09
PM7_Electronigativity_ev	4.09
PM7_Back_Donation_Energy_ev	-1.3265
PM7_Electrophilicity_ev	1.5763381078024878
OPENEYE_Name	(2~{S})-1-[[(2~{S},3~{S},4~{R},5~{R},6~{R})-3,4,5-tris[(2~{R})-2-hydroxypropoxy]-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5,6-tris[(2~{R})-2-hydroxypropoxy]-2-[[(2~{R})-2-hydroxypropoxy]methyl]tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methoxy]propan-2-ol
SMILES	C1(C(C(OC(C1OCC(C)O)OCC(C)O)COCC(C)O)OC2C(C(C(C(O2)COCC(C)O)OCC(C)O)OCC(C)O)OCC(C)O)OCC(C)O
Canonical_SMILES	C[C@H](CO[C@H]1[C@H](O[C@H]2O[C@@H](COC[C@@H](O)C)[C@@H]([C@H]([C@H]2OC[C@H](O)C)OC[C@H](O)C)OC[C@H](O)C)[C@@H](COC[C@H](O)C)O[C@H]([C@H]1OC[C@H](O)C)OC[C@H](O)C)O
InChI	1/C36H70O19/c1-19(37)9-45-17-27-29(47-11-21(3)39)31(48-12-22(4)40)34(51-15-25(7)43)36(54-27)55-30-28(18-46-10-20(2)38)53-35(52-16-26(8)44)33(50-14-24(6)42)32(30)49-13-23(5)41/h19-44H,9-18H2,1-8H3
InChI_3D	1S/C36H70O19/c1-19(37)9-45-17-27-29(47-11-21(3)39)31(48-12-22(4)40)34(51-15-25(7)43)36(54-27)55-30-28(18-46-10-20(2)38)53-35(52-16-26(8)44)33(50-14-24(6)42)32(30)49-13-23(5)41/h19-44H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36+/m0/s1
AuxInfo	1/0/N:18,17,13,12,11,14,15,16,28,27,23,22,21,24,25,26,20,19,36,35,31,30,29,32,33,34,8,7,4,3,2,1,5,6,10,9,46,45,41,40,39,42,43,44,55,54,50,49,48,51,52,53,37,38,47/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s6;s5;;;;;;;;;s7;s8;;;;;;;;;s11s21;s12s22;s13s23;s14s24;s15s25;s16s26;s17s27;s18s28;s7s10;s8s9;s29;s30;s31;s32;s33;s34;s35;s36;s3s9;s1s21;s2s22;s4s23;s5s24;s6s25;s10s26;s19s27;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s39;s40;s41;s42;s43;s44;s45;s46;/rC:;-1.8527,-3.0914,0;-.8675,.4975,0;-.8687,-3.2698,0;.8675,.4975,0;-2.1956,-2.1519,0;-.8675,1.5027,0;-.221,-2.5011,0;-1.5479,-1.3832,0;.8675,1.5027,0;2.6928,-1.658,0;-6.5314,-3.9114,0;-2.2516,-7.0232,0;5.5461,1.3178,0;-4.7636,.9149,0;2.2504,5.2561,0;-2.5543,5.265,0;3.4575,-6.9205,0;-1.852,1.3271,0;.8985,-3.8461,0;1.2841,-1.5333,0;-4.5614,-3.5661,0;-1.5601,-5.1465,0;3.5762,.9724,0;-3.4796,-.6185,0;1.5589,3.3794,0;-2.2031,3.296,0;2.178,-5.3833,0;1.9261,-2.3,0;-5.5464,-3.7387,0;-1.9059,-6.0849,0;4.5612,1.1451,0;-4.1216,.1482,0;1.9046,4.3177,0;-2.3787,4.2805,0;2.8177,-6.1519,0;0,2.0104,0;-.5574,-1.5539,0;2.5682,-3.0667,0;-5.3738,-4.7237,0;-.9675,-6.4306,0;4.7339,.1601,0;-3.3549,.7902,0;2.843,3.972,0;-1.3943,4.4561,0;3.5863,-5.5121,0;-1.2077,-.4429,0;.642,-.7667,0;-3.5764,-3.3935,0;-1.2144,-4.2082,0;2.5912,.7997,0;-2.8376,-1.3852,0;1.2132,2.441,0;-2.0275,2.3116,0;1.5382,-4.6147,0;-.321,-.3833,0;-1.8542,-3.5914,0;-1.36,.5838,0;-.4364,-3.5211,0;1.0376,.0273,0;-2.6286,-2.4019,0;-1.0404,1.9719,0;.2134,-2.2537,0;-1.9809,-1.1332,0;1.3597,1.4149,0;2.3718,-1.2746,0;3.0138,-2.0413,0;3.0761,-1.3369,0;-6.6177,-3.4189,0;-6.4451,-4.4038,0;-7.0239,-3.9977,0;-2.7207,-6.8503,0;-1.7824,-7.196,0;-2.4244,-7.4924,0;5.4598,1.8103,0;5.6325,.8253,0;6.0386,1.4042,0;-5.1469,.5939,0;-4.3802,1.2359,0;-5.0846,1.2982,0;1.7812,5.4289,0;2.7195,5.0832,0;2.4232,5.7252,0;-3.0465,5.1772,0;-2.0621,5.3528,0;-2.6421,5.7572,0;3.0732,-7.2403,0;3.8418,-6.6006,0;3.7774,-7.3048,0;-2.3442,1.2393,0;-1.7642,.8349,0;.5142,-4.166,0;1.2828,-3.5263,0;1.6674,-1.2123,0;.9008,-1.8544,0;-4.4751,-4.0586,0;-4.6477,-3.0736,0;-1.091,-5.3194,0;-2.0293,-4.9737,0;3.6625,.4799,0;3.4898,1.4649,0;-3.0962,-.2975,0;-3.8629,-.9395,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.7109,3.3838,0;-2.6954,3.2083,0;2.5623,-5.0634,0;1.7937,-5.7032,0;1.5428,-2.621,0;-5.6327,-3.2462,0;-2.375,-5.912,0;4.4748,1.6376,0;-4.5049,-.1728,0;1.4355,4.4906,0;-2.871,4.1927,0;2.4334,-6.4718,0;2.3967,-3.5363,0;-5.7571,-5.0447,0;-.8826,-6.9233,0;5.2035,-.0113,0;-3.4412,1.2827,0;3.2273,4.2919,0;-1.0721,4.0737,0;4.0555,-5.685,0;
Duplicates	DB11602_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11602_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11602_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11602_s0.sdf