CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04735 (5062)

Formula C₃₈H₇₂O₁₀

MW 688.98

InChIKey FIJGNIAJTZSERN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 48

Number_Rings 1

Number_Bonds 120

Rotat_Bonds 38

Unbranched_Chain 15

Chiral_Centers 6

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 10.11

logP 7.0502

PSA 151.98

MR 192.053

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -578.88916

PM7_Total_Energy_ev -8595.91925

PM7_Electronic_Energy_ev -115483.42328

PM7_Dipole_Debye 2.3299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.326

PM7_LUMO_Energy_ev 0.603

PM7_COSMO_Area_square_ang 613.79

PM7_COSMO_Volue_cubic_ang 974.91

PM7_Electron_Affinity_ev -0.603

PM7_Ionization_Energy_ev 10.326

PM7_Energy_Gap_ev 10.929

PM7_Global_Hardness_ev 5.4645

PM7_Global_Softness_ev 0.18299935950224175

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -1.366125

PM7_Electrophilicity_ev 2.1625201070546254

OPENEYE_Name [(1~{S})-1-(tridecanoyloxymethyl)-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl] hexadecanoate

SMILES C(=O)(CCCCCCCCCCCC)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)COC(=O)CCCCCCCCCCCC

InChI 1/C38H72O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35-39,42-44H,3-30H2,1-2H3

InChI_3D 1S/C38H72O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35-39,42-44H,3-30H2,1-2H3/t31-,32+,35+,36+,37+,38-/m1/s1

AuxInfo 1/0/N:9,8,14,13,18,17,22,21,26,25,30,29,33,31,35,34,32,27,28,23,24,19,20,15,16,10,11,12,36,37,38,6,1,2,4,3,5,7,45,39,40,43,42,44,46,48,47,41/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;;s1;s2;s6;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s29;s28;s30;s32;s33s34;;;s36s37;d1;d2;s6s7;s3;s4;s5;s12;s1s36;s2s38;s7s37;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;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;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s42;s43;s44;s45;/rC:1.9563,6.963,0;3.6115,4.6118,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.1049,18.223,0;2.278,-7.6854,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;5.7592,17.2847,0;2.6237,-6.7471,0;2.6477,8.8396,0;5.4882,3.9203,0;5.4134,16.3464,0;2.9694,-5.8088,0;2.9934,9.778,0;6.4266,3.5746,0;5.0677,15.408,0;3.3151,-4.8704,0;3.3392,10.7163,0;6.0809,2.6363,0;4.722,14.4697,0;3.6609,-3.9321,0;3.6849,11.6547,0;5.7351,1.698,0;4.3763,13.5313,0;4.0066,-2.9937,0;4.0306,12.593,0;5.3894,.7596,0;4.3523,-2.0554,0;5.0437,-.1787,0;4.698,-1.1171,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;.9708,6.7932,0;3.4418,5.5973,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;2.843,3.972,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.6357,18.3959,0;6.574,18.0502,0;6.2777,18.6922,0;1.8088,-7.5126,0;2.7472,-7.8583,0;2.1052,-8.1546,0;1.8328,8.0742,0;2.7712,7.7285,0;4.377,3.7969,0;4.7227,4.7352,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.2283,17.1118,0;5.29,17.4576,0;3.0929,-6.92,0;2.1546,-6.5743,0;2.1786,9.0125,0;3.1169,8.6668,0;5.3154,3.4512,0;5.6611,4.3895,0;5.8826,16.1735,0;4.9443,16.5192,0;3.4386,-5.9816,0;2.5003,-5.6359,0;2.5243,9.9508,0;3.4626,9.6051,0;6.5994,4.0438,0;6.8957,3.4018,0;5.5369,15.2352,0;4.5986,15.5809,0;3.7843,-5.0433,0;2.846,-4.6976,0;2.87,10.8892,0;3.8083,10.5435,0;5.6117,2.8092,0;6.55,2.4634,0;5.1912,14.2968,0;4.2528,14.6425,0;4.13,-4.1049,0;3.1917,-3.7592,0;3.2157,11.8275,0;4.154,11.4818,0;5.266,1.8708,0;6.2043,1.5251,0;4.8455,13.3585,0;3.9071,13.7042,0;4.4757,-3.1666,0;3.5374,-2.8209,0;3.5614,12.7659,0;4.4998,12.4202,0;4.9203,.9325,0;5.8586,.5868,0;4.8215,-2.2283,0;3.8831,-1.8826,0;4.5745,-.0059,0;5.5129,-.3516,0;5.1672,-1.2899,0;4.2288,-.9442,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates DB04735

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04735.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04735.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04735.sdf

Formula	C₃₈H₇₂O₁₀
MW	688.98
InChIKey	FIJGNIAJTZSERN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	48
Number_Rings	1
Number_Bonds	120
Rotat_Bonds	38
Unbranched_Chain	15
Chiral_Centers	6
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	10.11
logP	7.0502
PSA	151.98
MR	192.053
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-578.88916
PM7_Total_Energy_ev	-8595.91925
PM7_Electronic_Energy_ev	-115483.42328
PM7_Dipole_Debye	2.3299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.326
PM7_LUMO_Energy_ev	0.603
PM7_COSMO_Area_square_ang	613.79
PM7_COSMO_Volue_cubic_ang	974.91
PM7_Electron_Affinity_ev	-0.603
PM7_Ionization_Energy_ev	10.326
PM7_Energy_Gap_ev	10.929
PM7_Global_Hardness_ev	5.4645
PM7_Global_Softness_ev	0.18299935950224175
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-1.366125
PM7_Electrophilicity_ev	2.1625201070546254
OPENEYE_Name	[(1~{S})-1-(tridecanoyloxymethyl)-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl] hexadecanoate
SMILES	C(=O)(CCCCCCCCCCCC)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)COC(=O)CCCCCCCCCCCC
InChI	1/C38H72O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35-39,42-44H,3-30H2,1-2H3
InChI_3D	1S/C38H72O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35-39,42-44H,3-30H2,1-2H3/t31-,32+,35+,36+,37+,38-/m1/s1
AuxInfo	1/0/N:9,8,14,13,18,17,22,21,26,25,30,29,33,31,35,34,32,27,28,23,24,19,20,15,16,10,11,12,36,37,38,6,1,2,4,3,5,7,45,39,40,43,42,44,46,48,47,41/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;;s1;s2;s6;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s29;s28;s30;s32;s33s34;;;s36s37;d1;d2;s6s7;s3;s4;s5;s12;s1s36;s2s38;s7s37;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;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;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s42;s43;s44;s45;/rC:1.9563,6.963,0;3.6115,4.6118,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.1049,18.223,0;2.278,-7.6854,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;5.7592,17.2847,0;2.6237,-6.7471,0;2.6477,8.8396,0;5.4882,3.9203,0;5.4134,16.3464,0;2.9694,-5.8088,0;2.9934,9.778,0;6.4266,3.5746,0;5.0677,15.408,0;3.3151,-4.8704,0;3.3392,10.7163,0;6.0809,2.6363,0;4.722,14.4697,0;3.6609,-3.9321,0;3.6849,11.6547,0;5.7351,1.698,0;4.3763,13.5313,0;4.0066,-2.9937,0;4.0306,12.593,0;5.3894,.7596,0;4.3523,-2.0554,0;5.0437,-.1787,0;4.698,-1.1171,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;.9708,6.7932,0;3.4418,5.5973,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;2.843,3.972,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.6357,18.3959,0;6.574,18.0502,0;6.2777,18.6922,0;1.8088,-7.5126,0;2.7472,-7.8583,0;2.1052,-8.1546,0;1.8328,8.0742,0;2.7712,7.7285,0;4.377,3.7969,0;4.7227,4.7352,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.2283,17.1118,0;5.29,17.4576,0;3.0929,-6.92,0;2.1546,-6.5743,0;2.1786,9.0125,0;3.1169,8.6668,0;5.3154,3.4512,0;5.6611,4.3895,0;5.8826,16.1735,0;4.9443,16.5192,0;3.4386,-5.9816,0;2.5003,-5.6359,0;2.5243,9.9508,0;3.4626,9.6051,0;6.5994,4.0438,0;6.8957,3.4018,0;5.5369,15.2352,0;4.5986,15.5809,0;3.7843,-5.0433,0;2.846,-4.6976,0;2.87,10.8892,0;3.8083,10.5435,0;5.6117,2.8092,0;6.55,2.4634,0;5.1912,14.2968,0;4.2528,14.6425,0;4.13,-4.1049,0;3.1917,-3.7592,0;3.2157,11.8275,0;4.154,11.4818,0;5.266,1.8708,0;6.2043,1.5251,0;4.8455,13.3585,0;3.9071,13.7042,0;4.4757,-3.1666,0;3.5374,-2.8209,0;3.5614,12.7659,0;4.4998,12.4202,0;4.9203,.9325,0;5.8586,.5868,0;4.8215,-2.2283,0;3.8831,-1.8826,0;4.5745,-.0059,0;5.5129,-.3516,0;5.1672,-1.2899,0;4.2288,-.9442,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	DB04735
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04735.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04735.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04735.sdf