CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01998 (2247)

Formula C₂₀H₃₈O₁₁

MW 454.51

InChIKey IMFJFQAURAFEAH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 20

Unbranched_Chain 7

Chiral_Centers 10

ONatoms 11

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.04

logP -2.2764

PSA 189.53

MR 106.613

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -516.35325

PM7_Total_Energy_ev -6218.69188

PM7_Electronic_Energy_ev -57188.58565

PM7_Dipole_Debye 5.76091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.271

PM7_LUMO_Energy_ev 0.895

PM7_COSMO_Area_square_ang 444.79

PM7_COSMO_Volue_cubic_ang 546.11

PM7_Electron_Affinity_ev -0.895

PM7_Ionization_Energy_ev 10.271

PM7_Energy_Gap_ev 11.166

PM7_Global_Hardness_ev 5.583

PM7_Global_Softness_ev 0.17911517105498836

PM7_Chemical_Potential_ev -4.688

PM7_Electronigativity_ev 4.688

PM7_Back_Donation_Energy_ev -1.39575

PM7_Electrophilicity_ev 1.968237864947161

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

SMILES C1(C(C(OC(C1O)OC2(C(C(C(O2)CC(CCCCCCC)O)O)O)CO)CO)O)O

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

InChI 1/C20H38O11/c1-2-3-4-5-6-7-11(23)8-12-15(25)18(28)20(10-22,30-12)31-19-17(27)16(26)14(24)13(9-21)29-19/h11-19,21-28H,2-10H2,1H3

InChI_3D 1S/C20H38O11/c1-2-3-4-5-6-7-11(23)8-12-15(25)18(28)20(10-22,30-12)31-19-17(27)16(26)14(24)13(9-21)29-19/h11-19,21-28H,2-10H2,1H3/t11-,12-,13-,14-,15-,16+,17-,18+,19-,20+/m1/s1

AuxInfo 1/0/N:10,14,15,16,17,18,19,11,12,13,20,6,7,2,3,1,4,5,8,9,28,29,30,24,25,23,26,27,21,22,31/rA:69cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s3;s2;s4;s5;;s6;s7;s9;s10;s14;s15;s16;s17;s18;s11s19;s7s8;s6s9;s1;s2;s3;s4;s5;s12;s13;s20;s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;-.8675,.4975,0;3.4168,4.3576,0;.8675,.4975,0;2.717,3.6411,0;2.95,5.2419,0;-.8675,1.5027,0;.8675,1.5027,0;1.8182,4.0831,0;.3291,14.6331,0;2.4796,6.9275,0;-1.4725,3.1448,0;.849,4.3295,0;.5979,13.6699,0;.8667,12.7067,0;1.1355,11.7435,0;1.4044,10.7803,0;1.6732,9.8171,0;1.942,8.8539,0;2.2108,7.8907,0;0,2.0104,0;1.9633,5.0772,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.5352,3.0116,0;2.5912,.7997,0;2.1836,2.7953,0;-1.8182,4.0831,0;-.1201,4.5759,0;1.2476,7.6219,0;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;3.4145,5.4269,0;-1.3597,1.4149,0;1.3597,1.4149,0;.8107,14.7675,0;-.1525,14.4987,0;.1947,15.1147,0;1.998,6.7931,0;2.9612,7.0619,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9722,4.8141,0;.7258,3.8449,0;1.0795,13.8043,0;.1163,13.5355,0;1.3483,12.8411,0;.3851,12.5723,0;1.6171,11.8779,0;.6539,11.6091,0;1.886,10.9147,0;.9228,10.6459,0;2.1548,9.9515,0;1.1916,9.6827,0;2.4236,8.9883,0;1.4604,8.7195,0;2.6924,8.0251,0;.9521,-1.8113,0;-1.9551,-1.2359,0;5.028,3.0961,0;2.9122,.4164,0;2.4166,2.3528,0;-2.311,4.168,0;-.2557,5.0572,0;1.1232,7.1376,0;

Duplicates DB01998

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01998.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01998.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01998.sdf

Formula	C₂₀H₃₈O₁₁
MW	454.51
InChIKey	IMFJFQAURAFEAH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	20
Unbranched_Chain	7
Chiral_Centers	10
ONatoms	11
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.04
logP	-2.2764
PSA	189.53
MR	106.613
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-516.35325
PM7_Total_Energy_ev	-6218.69188
PM7_Electronic_Energy_ev	-57188.58565
PM7_Dipole_Debye	5.76091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.271
PM7_LUMO_Energy_ev	0.895
PM7_COSMO_Area_square_ang	444.79
PM7_COSMO_Volue_cubic_ang	546.11
PM7_Electron_Affinity_ev	-0.895
PM7_Ionization_Energy_ev	10.271
PM7_Energy_Gap_ev	11.166
PM7_Global_Hardness_ev	5.583
PM7_Global_Softness_ev	0.17911517105498836
PM7_Chemical_Potential_ev	-4.688
PM7_Electronigativity_ev	4.688
PM7_Back_Donation_Energy_ev	-1.39575
PM7_Electrophilicity_ev	1.968237864947161
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2-(hydroxymethyl)-5-[(2~{R})-2-hydroxynonyl]tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2(C(C(C(O2)CC(CCCCCCC)O)O)O)CO)CO)O)O
Canonical_SMILES	CCCCCCC[C@H](C[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C20H38O11/c1-2-3-4-5-6-7-11(23)8-12-15(25)18(28)20(10-22,30-12)31-19-17(27)16(26)14(24)13(9-21)29-19/h11-19,21-28H,2-10H2,1H3
InChI_3D	1S/C20H38O11/c1-2-3-4-5-6-7-11(23)8-12-15(25)18(28)20(10-22,30-12)31-19-17(27)16(26)14(24)13(9-21)29-19/h11-19,21-28H,2-10H2,1H3/t11-,12-,13-,14-,15-,16+,17-,18+,19-,20+/m1/s1
AuxInfo	1/0/N:10,14,15,16,17,18,19,11,12,13,20,6,7,2,3,1,4,5,8,9,28,29,30,24,25,23,26,27,21,22,31/rA:69cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s3;s2;s4;s5;;s6;s7;s9;s10;s14;s15;s16;s17;s18;s11s19;s7s8;s6s9;s1;s2;s3;s4;s5;s12;s13;s20;s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;-.8675,.4975,0;3.4168,4.3576,0;.8675,.4975,0;2.717,3.6411,0;2.95,5.2419,0;-.8675,1.5027,0;.8675,1.5027,0;1.8182,4.0831,0;.3291,14.6331,0;2.4796,6.9275,0;-1.4725,3.1448,0;.849,4.3295,0;.5979,13.6699,0;.8667,12.7067,0;1.1355,11.7435,0;1.4044,10.7803,0;1.6732,9.8171,0;1.942,8.8539,0;2.2108,7.8907,0;0,2.0104,0;1.9633,5.0772,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.5352,3.0116,0;2.5912,.7997,0;2.1836,2.7953,0;-1.8182,4.0831,0;-.1201,4.5759,0;1.2476,7.6219,0;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;3.4145,5.4269,0;-1.3597,1.4149,0;1.3597,1.4149,0;.8107,14.7675,0;-.1525,14.4987,0;.1947,15.1147,0;1.998,6.7931,0;2.9612,7.0619,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9722,4.8141,0;.7258,3.8449,0;1.0795,13.8043,0;.1163,13.5355,0;1.3483,12.8411,0;.3851,12.5723,0;1.6171,11.8779,0;.6539,11.6091,0;1.886,10.9147,0;.9228,10.6459,0;2.1548,9.9515,0;1.1916,9.6827,0;2.4236,8.9883,0;1.4604,8.7195,0;2.6924,8.0251,0;.9521,-1.8113,0;-1.9551,-1.2359,0;5.028,3.0961,0;2.9122,.4164,0;2.4166,2.3528,0;-2.311,4.168,0;-.2557,5.0572,0;1.1232,7.1376,0;
Duplicates	DB01998
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01998.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01998.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01998.sdf