CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16839 (13131)

Formula C₁₈H₃₂O₁₆

MW 504.44

InChIKey MUPFEKGTMRGPLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 16

HB_Donor 11

HB_Acceptor 11

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -5.21

logP -7.5714

PSA 268.68

MR 100.541

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -683.6889

PM7_Total_Energy_ev -7367.20499

PM7_Electronic_Energy_ev -67971.43538

PM7_Dipole_Debye 5.36432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.114

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 430.52

PM7_COSMO_Volue_cubic_ang 551.46

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 10.114

PM7_Energy_Gap_ev 10.916

PM7_Global_Hardness_ev 5.458

PM7_Global_Softness_ev 0.18321729571271528

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -1.3645

PM7_Electrophilicity_ev 1.9859230487358006

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

SMILES C1(C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)COC3C(C(C(C(O3)CO)O)O)O)O)O

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

InChI 1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2

InChI_3D 1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1

AuxInfo 1/0/N:15,17,16,18,9,11,10,4,3,5,2,1,7,6,8,13,12,14,30,31,32,25,24,26,23,22,28,27,29,34,20,19,21,33/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s2;s5;s4;s3;s5;s6;s7;s8;s9;s10;s11;s14;s10s12;s9s13;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s18;s12s14;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;-6.2943,.8339,0;-.8675,.4975,0;-6.3031,1.8339,0;3.4168,4.3576,0;.8675,.4975,0;-5.4268,.3365,0;2.717,3.6411,0;-5.4356,2.3417,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;-4.5592,.8443,0;1.8182,4.0831,0;-4.324,3.6932,0;-2.5903,1.1954,0;2.4796,6.9275,0;.849,4.3295,0;0,2.0104,0;-4.5592,1.8494,0;1.9633,5.0772,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;4.5352,3.0116,0;2.5912,.7997,0;-4.2953,-.9985,0;2.1836,2.7953,0;-3.6887,4.4656,0;2.2108,7.8907,0;-.1201,4.5759,0;1.2132,2.441,0;-3.5748,1.0198,0;-.321,-.3833,0;-6.7873,.9174,0;-1.36,.5838,0;-6.4774,2.3026,0;3.8324,4.6356,0;1.0376,.0273,0;-5.7467,-.0478,0;3.1095,3.3314,0;-5.76,2.7221,0;-1.0404,1.9719,0;3.4145,5.4269,0;1.3597,1.4149,0;-4.3864,.3751,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;5.028,3.0961,0;2.9122,.4164,0;-4.464,-1.4692,0;2.4166,2.3528,0;-3.8644,4.9337,0;2.5607,8.2479,0;-.2557,5.0572,0;

Duplicates DB16839

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16839.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16839.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16839.sdf

Formula	C₁₈H₃₂O₁₆
MW	504.44
InChIKey	MUPFEKGTMRGPLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	16
HB_Donor	11
HB_Acceptor	11
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-5.21
logP	-7.5714
PSA	268.68
MR	100.541
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-683.6889
PM7_Total_Energy_ev	-7367.20499
PM7_Electronic_Energy_ev	-67971.43538
PM7_Dipole_Debye	5.36432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.114
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	430.52
PM7_COSMO_Volue_cubic_ang	551.46
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	10.114
PM7_Energy_Gap_ev	10.916
PM7_Global_Hardness_ev	5.458
PM7_Global_Softness_ev	0.18321729571271528
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-1.3645
PM7_Electrophilicity_ev	1.9859230487358006
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)COC3C(C(C(C(O3)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2
InChI_3D	1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
AuxInfo	1/0/N:15,17,16,18,9,11,10,4,3,5,2,1,7,6,8,13,12,14,30,31,32,25,24,26,23,22,28,27,29,34,20,19,21,33/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s2;s5;s4;s3;s5;s6;s7;s8;s9;s10;s11;s14;s10s12;s9s13;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s18;s12s14;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;-6.2943,.8339,0;-.8675,.4975,0;-6.3031,1.8339,0;3.4168,4.3576,0;.8675,.4975,0;-5.4268,.3365,0;2.717,3.6411,0;-5.4356,2.3417,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;-4.5592,.8443,0;1.8182,4.0831,0;-4.324,3.6932,0;-2.5903,1.1954,0;2.4796,6.9275,0;.849,4.3295,0;0,2.0104,0;-4.5592,1.8494,0;1.9633,5.0772,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;4.5352,3.0116,0;2.5912,.7997,0;-4.2953,-.9985,0;2.1836,2.7953,0;-3.6887,4.4656,0;2.2108,7.8907,0;-.1201,4.5759,0;1.2132,2.441,0;-3.5748,1.0198,0;-.321,-.3833,0;-6.7873,.9174,0;-1.36,.5838,0;-6.4774,2.3026,0;3.8324,4.6356,0;1.0376,.0273,0;-5.7467,-.0478,0;3.1095,3.3314,0;-5.76,2.7221,0;-1.0404,1.9719,0;3.4145,5.4269,0;1.3597,1.4149,0;-4.3864,.3751,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;5.028,3.0961,0;2.9122,.4164,0;-4.464,-1.4692,0;2.4166,2.3528,0;-3.8644,4.9337,0;2.5607,8.2479,0;-.2557,5.0572,0;
Duplicates	DB16839
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16839.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16839.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16839.sdf