CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03279 (3556)

Formula C₂₄H₄₆O₁₁

MW 510.62

InChIKey NLEBIOOXCVAHBD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 82

Rotat_Bonds 23

Unbranched_Chain 13

Chiral_Centers 10

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.64

logP -0.452

PSA 178.53

MR 125.727

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -528.51714

PM7_Total_Energy_ev -6818.25267

PM7_Electronic_Energy_ev -65286.09315

PM7_Dipole_Debye 2.15577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.454

PM7_LUMO_Energy_ev 0.897

PM7_COSMO_Area_square_ang 539.56

PM7_COSMO_Volue_cubic_ang 634.06

PM7_Electron_Affinity_ev -0.897

PM7_Ionization_Energy_ev 10.454

PM7_Energy_Gap_ev 11.351

PM7_Global_Hardness_ev 5.6755

PM7_Global_Softness_ev 0.1761959298740199

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -1.418875

PM7_Electrophilicity_ev 2.0116344154700028

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

SMILES C1(C(C(OC(C1O)OC2C(C(C(OC2CO)OCCCCCCCCCCCC)O)O)CO)O)O

Canonical_SMILES CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3

InChI_3D 1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16-,17-,18+,19-,20-,21-,22-,23+,24-/m1/s1

AuxInfo 1/0/N:11,14,15,16,17,18,19,20,21,22,23,24,12,13,7,8,3,1,2,5,6,4,10,9,32,33,29,27,28,30,31,35,25,26,34/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;;s7;s8;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s7s9;s8s10;s1;s2;s3;s5;s6;s12;s13;s4s9;s10s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;s31;s32;s33;/rC:;.8342,4.2616,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;.4914,5.201,0;-.8675,1.5027,0;2.4659,4.8519,0;.8675,1.5027,0;1.139,5.9698,0;5.5616,18.1944,0;-2.5903,1.1954,0;3.9866,5.7179,0;5.2214,17.254,0;4.8812,16.3136,0;4.541,15.3733,0;4.2008,14.4329,0;3.8606,13.4926,0;3.5204,12.5522,0;3.1802,11.6119,0;2.84,10.6715,0;2.4998,9.7312,0;2.1596,8.7908,0;1.8194,7.8505,0;0,2.0104,0;2.1296,5.7991,0;1.1236,-1.3417,0;-.1507,4.089,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.6321,6.5428,0;-3.5748,1.0198,0;4.8556,6.2127,0;1.2132,2.441,0;1.4792,6.9101,0;-.321,-.3833,0;.8328,3.7616,0;-1.36,.5838,0;2.2505,3.8319,0;1.0376,.0273,0;.0583,4.9511,0;-1.0404,1.9719,0;2.7858,4.4676,0;1.3597,1.4149,0;.706,6.2198,0;6.0318,18.0243,0;5.0915,18.3645,0;5.7317,18.6645,0;-2.5025,.7032,0;-2.6781,1.6877,0;4.234,5.2834,0;3.7392,6.1524,0;4.7513,17.4241,0;5.6916,17.0839,0;4.4111,16.4837,0;5.3514,16.1435,0;4.0709,15.5434,0;5.0112,15.2032,0;3.7307,14.603,0;4.671,14.2628,0;3.3905,13.6627,0;4.3308,13.3225,0;3.0503,12.7223,0;3.9906,12.3821,0;2.7101,11.782,0;3.6504,11.4418,0;2.3699,10.8416,0;3.3102,10.5014,0;2.0297,9.9013,0;2.97,9.5611,0;1.6895,8.9609,0;2.6298,8.6207,0;1.3493,8.0206,0;2.2896,7.6804,0;.9521,-1.8113,0;-.3222,3.6193,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.1246,6.4564,0;-3.7449,.5497,0;5.2871,5.9602,0;

Duplicates DB03279

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03279.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03279.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03279.sdf

Formula	C₂₄H₄₆O₁₁
MW	510.62
InChIKey	NLEBIOOXCVAHBD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	82
Rotat_Bonds	23
Unbranched_Chain	13
Chiral_Centers	10
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.64
logP	-0.452
PSA	178.53
MR	125.727
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-528.51714
PM7_Total_Energy_ev	-6818.25267
PM7_Electronic_Energy_ev	-65286.09315
PM7_Dipole_Debye	2.15577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.454
PM7_LUMO_Energy_ev	0.897
PM7_COSMO_Area_square_ang	539.56
PM7_COSMO_Volue_cubic_ang	634.06
PM7_Electron_Affinity_ev	-0.897
PM7_Ionization_Energy_ev	10.454
PM7_Energy_Gap_ev	11.351
PM7_Global_Hardness_ev	5.6755
PM7_Global_Softness_ev	0.1761959298740199
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-1.418875
PM7_Electrophilicity_ev	2.0116344154700028
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2CO)OCCCCCCCCCCCC)O)O)CO)O)O
Canonical_SMILES	CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3
InChI_3D	1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16-,17-,18+,19-,20-,21-,22-,23+,24-/m1/s1
AuxInfo	1/0/N:11,14,15,16,17,18,19,20,21,22,23,24,12,13,7,8,3,1,2,5,6,4,10,9,32,33,29,27,28,30,31,35,25,26,34/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;;s7;s8;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s7s9;s8s10;s1;s2;s3;s5;s6;s12;s13;s4s9;s10s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;s31;s32;s33;/rC:;.8342,4.2616,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;.4914,5.201,0;-.8675,1.5027,0;2.4659,4.8519,0;.8675,1.5027,0;1.139,5.9698,0;5.5616,18.1944,0;-2.5903,1.1954,0;3.9866,5.7179,0;5.2214,17.254,0;4.8812,16.3136,0;4.541,15.3733,0;4.2008,14.4329,0;3.8606,13.4926,0;3.5204,12.5522,0;3.1802,11.6119,0;2.84,10.6715,0;2.4998,9.7312,0;2.1596,8.7908,0;1.8194,7.8505,0;0,2.0104,0;2.1296,5.7991,0;1.1236,-1.3417,0;-.1507,4.089,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.6321,6.5428,0;-3.5748,1.0198,0;4.8556,6.2127,0;1.2132,2.441,0;1.4792,6.9101,0;-.321,-.3833,0;.8328,3.7616,0;-1.36,.5838,0;2.2505,3.8319,0;1.0376,.0273,0;.0583,4.9511,0;-1.0404,1.9719,0;2.7858,4.4676,0;1.3597,1.4149,0;.706,6.2198,0;6.0318,18.0243,0;5.0915,18.3645,0;5.7317,18.6645,0;-2.5025,.7032,0;-2.6781,1.6877,0;4.234,5.2834,0;3.7392,6.1524,0;4.7513,17.4241,0;5.6916,17.0839,0;4.4111,16.4837,0;5.3514,16.1435,0;4.0709,15.5434,0;5.0112,15.2032,0;3.7307,14.603,0;4.671,14.2628,0;3.3905,13.6627,0;4.3308,13.3225,0;3.0503,12.7223,0;3.9906,12.3821,0;2.7101,11.782,0;3.6504,11.4418,0;2.3699,10.8416,0;3.3102,10.5014,0;2.0297,9.9013,0;2.97,9.5611,0;1.6895,8.9609,0;2.6298,8.6207,0;1.3493,8.0206,0;2.2896,7.6804,0;.9521,-1.8113,0;-.3222,3.6193,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.1246,6.4564,0;-3.7449,.5497,0;5.2871,5.9602,0;
Duplicates	DB03279
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03279.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03279.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03279.sdf