CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09274 (8923)

Formula C₁₉H₂₈O₈

MW 384.43

InChIKey FIHJKUPKCHIPAT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.6024

PSA 100.52

MR 92.4638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.04818

PM7_Total_Energy_ev -5072.63045

PM7_Electronic_Energy_ev -43407.73845

PM7_Dipole_Debye 3.97708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev 0.321

PM7_COSMO_Area_square_ang 371.93

PM7_COSMO_Volue_cubic_ang 447.39

PM7_Electron_Affinity_ev -0.321

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 9.816

PM7_Global_Hardness_ev 4.908

PM7_Global_Softness_ev 0.20374898125509372

PM7_Chemical_Potential_ev -4.587

PM7_Electronigativity_ev 4.587

PM7_Back_Donation_Energy_ev -1.227

PM7_Electrophilicity_ev 2.143497249388753

OPENEYE_Name 4-oxo-4-[[(1~{R},4~{S},5~{R},8~{S},9~{R},10~{S},12~{R},13~{R})-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]oxy]butanoic acid

SMILES C(=O)(CCC(=O)OC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C)O

Canonical_SMILES OC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3

InChI 1/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1

AuxInfo 1/1/N:15,16,17,5,3,18,19,4,6,9,10,8,7,1,2,12,11,14,13,20,26,21,27,22,23,25,24/E:(20,21)/F:15,16,17,5,3,18,19,4,6,9,10,8,7,1,2,12,11,14,13,26,20,21,27,22,23,25,24/rA:55cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5s8;s7;;s10;s7s8s11;s6;s9;s10;s14;s1;s2s18;d1;d2;s11s12;s11s14;s13;s14s24;s1;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s26;/rC:;-1.5,-2.5981,0;3.3954,-3.4228,0;3.0232,-6.3922,0;4.1615,-4.0656,0;2.2261,-6.996,0;2.4557,-3.7649,0;3.0481,-5.3925,0;3.9878,-5.0504,0;1.6897,-3.1221,0;1.3019,-4.9478,0;.75,-3.4641,0;2.2821,-4.7497,0;1.257,-6.7492,0;5.7378,-5.0504,0;1.1897,-2.2561,0;1.6037,-8.4645,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;.6402,-4.198,0;.8457,-5.8377,0;2.4557,-3.7649,0;3.334,-3.2866,0;-.5,.866,0;-1,-3.4641,0;3.7785,-3.1015,0;3.1454,-2.9898,0;3.2288,-6.8479,0;3.5133,-6.2931,0;4.6313,-4.2366,0;4.4115,-3.6326,0;1.998,-7.4409,0;2.6091,-7.3174,0;2.8388,-4.0863,0;2.5924,-5.5981,0;4.0746,-5.5428,0;2.0727,-2.8007,0;1.6038,-5.3464,0;.6632,-2.9717,0;5.7378,-5.5504,0;6.2378,-5.0504,0;5.7378,-4.5504,0;1.6227,-2.0061,0;.7567,-2.5061,0;.9397,-1.823,0;2.0938,-8.3654,0;1.1137,-8.5636,0;1.7028,-8.9546,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;

Duplicates DB09274

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09274.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09274.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09274.sdf

Formula	C₁₉H₂₈O₈
MW	384.43
InChIKey	FIHJKUPKCHIPAT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.6024
PSA	100.52
MR	92.4638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.04818
PM7_Total_Energy_ev	-5072.63045
PM7_Electronic_Energy_ev	-43407.73845
PM7_Dipole_Debye	3.97708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	0.321
PM7_COSMO_Area_square_ang	371.93
PM7_COSMO_Volue_cubic_ang	447.39
PM7_Electron_Affinity_ev	-0.321
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	9.816
PM7_Global_Hardness_ev	4.908
PM7_Global_Softness_ev	0.20374898125509372
PM7_Chemical_Potential_ev	-4.587
PM7_Electronigativity_ev	4.587
PM7_Back_Donation_Energy_ev	-1.227
PM7_Electrophilicity_ev	2.143497249388753
OPENEYE_Name	4-oxo-4-[[(1~{R},4~{S},5~{R},8~{S},9~{R},10~{S},12~{R},13~{R})-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]oxy]butanoic acid
SMILES	C(=O)(CCC(=O)OC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C)O
Canonical_SMILES	OC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
InChI	1/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1
AuxInfo	1/1/N:15,16,17,5,3,18,19,4,6,9,10,8,7,1,2,12,11,14,13,20,26,21,27,22,23,25,24/E:(20,21)/F:15,16,17,5,3,18,19,4,6,9,10,8,7,1,2,12,11,14,13,26,20,21,27,22,23,25,24/rA:55cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5s8;s7;;s10;s7s8s11;s6;s9;s10;s14;s1;s2s18;d1;d2;s11s12;s11s14;s13;s14s24;s1;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s26;/rC:;-1.5,-2.5981,0;3.3954,-3.4228,0;3.0232,-6.3922,0;4.1615,-4.0656,0;2.2261,-6.996,0;2.4557,-3.7649,0;3.0481,-5.3925,0;3.9878,-5.0504,0;1.6897,-3.1221,0;1.3019,-4.9478,0;.75,-3.4641,0;2.2821,-4.7497,0;1.257,-6.7492,0;5.7378,-5.0504,0;1.1897,-2.2561,0;1.6037,-8.4645,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;.6402,-4.198,0;.8457,-5.8377,0;2.4557,-3.7649,0;3.334,-3.2866,0;-.5,.866,0;-1,-3.4641,0;3.7785,-3.1015,0;3.1454,-2.9898,0;3.2288,-6.8479,0;3.5133,-6.2931,0;4.6313,-4.2366,0;4.4115,-3.6326,0;1.998,-7.4409,0;2.6091,-7.3174,0;2.8388,-4.0863,0;2.5924,-5.5981,0;4.0746,-5.5428,0;2.0727,-2.8007,0;1.6038,-5.3464,0;.6632,-2.9717,0;5.7378,-5.5504,0;6.2378,-5.0504,0;5.7378,-4.5504,0;1.6227,-2.0061,0;.7567,-2.5061,0;.9397,-1.823,0;2.0938,-8.3654,0;1.1137,-8.5636,0;1.7028,-8.9546,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;
Duplicates	DB09274
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09274.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09274.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09274.sdf