CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02346 (2610)

Formula C₂₀H₃₆O₁₂

MW 468.5

InChIKey NMVDZWILYFXVBZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 20

Unbranched_Chain 7

Chiral_Centers 9

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.06

logP -2.4842

PSA 195.6

MR 106.737

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -553.32157

PM7_Total_Energy_ev -6486.95122

PM7_Electronic_Energy_ev -60436.2048

PM7_Dipole_Debye 4.04053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.18

PM7_LUMO_Energy_ev 0.706

PM7_COSMO_Area_square_ang 446.32

PM7_COSMO_Volue_cubic_ang 550.28

PM7_Electron_Affinity_ev -0.706

PM7_Ionization_Energy_ev 10.18

PM7_Energy_Gap_ev 10.886

PM7_Global_Hardness_ev 5.443

PM7_Global_Softness_ev 0.18372221201543268

PM7_Chemical_Potential_ev -4.737

PM7_Electronigativity_ev 4.737

PM7_Back_Donation_Energy_ev -1.36075

PM7_Electrophilicity_ev 2.061286882234062

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

SMILES C(=O)(CCCCCCC)OC1C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)CO)O

Canonical_SMILES CCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H]([C@@H]1O)O[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO

InChI 1/C20H36O12/c1-2-3-4-5-6-7-13(24)30-17-14(25)11(8-21)29-19(16(17)27)32-20(10-23)18(28)15(26)12(9-22)31-20/h11-12,14-19,21-23,25-28H,2-10H2,1H3

InChI_3D 1S/C20H36O12/c1-2-3-4-5-6-7-13(24)30-17-14(25)11(8-21)29-19(16(17)27)32-20(10-23)18(28)15(26)12(9-22)31-20/h11-12,14-19,21-23,25-28H,2-10H2,1H3/t11-,12-,14-,15-,16-,17+,18+,19-,20+/m1/s1

AuxInfo 1/0/N:11,16,18,20,19,17,12,13,14,15,7,8,1,3,4,5,2,6,9,10,28,29,30,21,24,25,26,27,22,31,23,32/rA:68cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s4;s3;s4;s5;s6;;s1;s7;s8;s10;s11;s12;s16;s17;s18s19;d1;s7s9;s8s10;s3;s4;s5;s6;s13;s14;s15;s1s2;s9s10;s2;s3;s4;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;/rC:.7807,-2.281,0;;-.8675,.4975,0;3.4168,4.3576,0;.8675,.4975,0;2.717,3.6411,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;1.8182,4.0831,0;5.275,-7.6477,0;1.4227,-3.0477,0;-1.4725,3.1448,0;2.4796,6.9275,0;.849,4.3295,0;4.6329,-6.881,0;2.0647,-3.8144,0;3.9909,-6.1144,0;2.7068,-4.581,0;3.3488,-5.3477,0;-.2043,-2.4537,0;0,2.0104,0;1.9633,5.0772,0;-1.4629,-1.1481,0;4.5352,3.0116,0;2.5912,.7997,0;2.1836,2.7953,0;-1.8182,4.0831,0;2.2108,7.8907,0;-.1201,4.5759,0;1.1236,-1.3417,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;3.8324,4.6356,0;1.0376,.0273,0;3.1095,3.3314,0;-1.3597,1.4149,0;3.4145,5.4269,0;1.3597,1.4149,0;4.8916,-7.9687,0;5.6583,-7.3267,0;5.596,-8.031,0;1.0394,-3.3687,0;1.806,-2.7267,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;5.0163,-6.56,0;4.2496,-7.202,0;1.6814,-4.1354,0;2.4481,-3.4933,0;4.3742,-5.7933,0;3.6075,-6.4354,0;2.3235,-4.902,0;3.0901,-4.26,0;3.7322,-5.0267,0;2.9655,-5.6687,0;-1.9551,-1.2359,0;5.028,3.0961,0;2.9122,.4164,0;2.4166,2.3528,0;-2.311,4.168,0;2.5607,8.2479,0;-.2557,5.0572,0;

Duplicates DB02346

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02346.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02346.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02346.sdf

Formula	C₂₀H₃₆O₁₂
MW	468.5
InChIKey	NMVDZWILYFXVBZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	20
Unbranched_Chain	7
Chiral_Centers	9
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.06
logP	-2.4842
PSA	195.6
MR	106.737
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-553.32157
PM7_Total_Energy_ev	-6486.95122
PM7_Electronic_Energy_ev	-60436.2048
PM7_Dipole_Debye	4.04053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.18
PM7_LUMO_Energy_ev	0.706
PM7_COSMO_Area_square_ang	446.32
PM7_COSMO_Volue_cubic_ang	550.28
PM7_Electron_Affinity_ev	-0.706
PM7_Ionization_Energy_ev	10.18
PM7_Energy_Gap_ev	10.886
PM7_Global_Hardness_ev	5.443
PM7_Global_Softness_ev	0.18372221201543268
PM7_Chemical_Potential_ev	-4.737
PM7_Electronigativity_ev	4.737
PM7_Back_Donation_Energy_ev	-1.36075
PM7_Electrophilicity_ev	2.061286882234062
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] octanoate
SMILES	C(=O)(CCCCCCC)OC1C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)CO)O
Canonical_SMILES	CCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H]([C@@H]1O)O[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO
InChI	1/C20H36O12/c1-2-3-4-5-6-7-13(24)30-17-14(25)11(8-21)29-19(16(17)27)32-20(10-23)18(28)15(26)12(9-22)31-20/h11-12,14-19,21-23,25-28H,2-10H2,1H3
InChI_3D	1S/C20H36O12/c1-2-3-4-5-6-7-13(24)30-17-14(25)11(8-21)29-19(16(17)27)32-20(10-23)18(28)15(26)12(9-22)31-20/h11-12,14-19,21-23,25-28H,2-10H2,1H3/t11-,12-,14-,15-,16-,17+,18+,19-,20+/m1/s1
AuxInfo	1/0/N:11,16,18,20,19,17,12,13,14,15,7,8,1,3,4,5,2,6,9,10,28,29,30,21,24,25,26,27,22,31,23,32/rA:68cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s4;s3;s4;s5;s6;;s1;s7;s8;s10;s11;s12;s16;s17;s18s19;d1;s7s9;s8s10;s3;s4;s5;s6;s13;s14;s15;s1s2;s9s10;s2;s3;s4;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;/rC:.7807,-2.281,0;;-.8675,.4975,0;3.4168,4.3576,0;.8675,.4975,0;2.717,3.6411,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;1.8182,4.0831,0;5.275,-7.6477,0;1.4227,-3.0477,0;-1.4725,3.1448,0;2.4796,6.9275,0;.849,4.3295,0;4.6329,-6.881,0;2.0647,-3.8144,0;3.9909,-6.1144,0;2.7068,-4.581,0;3.3488,-5.3477,0;-.2043,-2.4537,0;0,2.0104,0;1.9633,5.0772,0;-1.4629,-1.1481,0;4.5352,3.0116,0;2.5912,.7997,0;2.1836,2.7953,0;-1.8182,4.0831,0;2.2108,7.8907,0;-.1201,4.5759,0;1.1236,-1.3417,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;3.8324,4.6356,0;1.0376,.0273,0;3.1095,3.3314,0;-1.3597,1.4149,0;3.4145,5.4269,0;1.3597,1.4149,0;4.8916,-7.9687,0;5.6583,-7.3267,0;5.596,-8.031,0;1.0394,-3.3687,0;1.806,-2.7267,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;5.0163,-6.56,0;4.2496,-7.202,0;1.6814,-4.1354,0;2.4481,-3.4933,0;4.3742,-5.7933,0;3.6075,-6.4354,0;2.3235,-4.902,0;3.0901,-4.26,0;3.7322,-5.0267,0;2.9655,-5.6687,0;-1.9551,-1.2359,0;5.028,3.0961,0;2.9122,.4164,0;2.4166,2.3528,0;-2.311,4.168,0;2.5607,8.2479,0;-.2557,5.0572,0;
Duplicates	DB02346
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02346.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02346.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02346.sdf