CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00700 (776)

Formula C₂₄H₃₀O₆

MW 414.5

InChIKey JUKPWJGBANNWMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 3.1245

PSA 82.2

MR 107.735

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.81528

PM7_Total_Energy_ev -5124.4526

PM7_Electronic_Energy_ev -48946.42313

PM7_Dipole_Debye 1.38921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.954

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 374.14

PM7_COSMO_Volue_cubic_ang 496.18

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 9.954

PM7_Energy_Gap_ev 9.718

PM7_Global_Hardness_ev 4.859

PM7_Global_Softness_ev 0.20580366330520683

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -1.21475

PM7_Electrophilicity_ev 2.6712312204157236

OPENEYE_Name methyl (1~{R},2~{S},9~{R},10~{R},11~{S},14~{R},15~{S},17~{R})-2,15-dimethyl-5,5'-dioxo-spiro[18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadec-6-ene-14,2'-tetrahydrofuran]-9-carboxylate

SMILES C1=C2CC(C3C4CCC5(C4(CC6C3(C2(CCC1=O)C)O6)C)CCC(=O)O5)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@]23[C@@H]1[C@@H]1CC[C@]4([C@@]1(C)C[C@H]3O2)CCC(=O)O4)C

InChI 1/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3

InChI_3D 1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1

AuxInfo 1/0/N:22,23,24,7,11,8,9,12,10,1,6,13,2,3,14,15,17,4,16,5,18,19,20,21,25,26,27,30,29,28/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s7;s8;;s11;;s5s6;s11;s14s15;s13;s2s9;s13s15;s10s12s19;s16s17s18;s18;s19;;d3;d4;d5;s4s20;s17s21;s5s24;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.8682,-.5072,0;1.7463,-.0048,0;;6.3556,4.0596,0;4.4718,.1559,0;2.6107,-.5106,0;.0051,1.0111,0;5.4104,4.4182,0;.8785,1.515,0;4.7776,3.63,0;5.3096,1.1592,0;5.9087,1.9618,0;3.5102,2.9962,0;3.4865,-.015,0;4.3611,1.481,0;3.4863,.9897,0;2.6307,2.5057,0;1.7522,1.0022,0;4.374,2.4824,0;5.3314,2.7844,0;2.6193,1.5004,0;.8829,.5078,0;3.5016,1.9936,0;4.7679,-1.5506,0;-.8686,-.4956,0;7.1921,4.6075,0;4.8164,1.0947,0;6.3067,3.05,0;1.7543,2.0129,0;5.1125,-.6119,0;.8659,-1.0072,0;2.9291,-.8961,0;2.2867,-.8914,0;-.4876,.926,0;-.165,1.4813,0;4.99,4.6888,0;5.6356,4.8646,0;.5581,1.8988,0;1.2018,1.8964,0;4.3903,3.3138,0;4.4226,3.9821,0;5.7393,.9036,0;5.1003,.7051,0;6.2853,2.2907,0;6.2755,1.622,0;3.1943,3.3838,0;3.8368,3.3748,0;3.6548,-.4858,0;4.7694,1.7696,0;3.0522,.7415,0;2.3864,2.9419,0;1.1301,.0732,0;.6358,.9425,0;.4483,.2607,0;3.746,1.5574,0;3.2572,2.4299,0;3.0654,1.7493,0;5.2372,-1.7229,0;4.2985,-1.3783,0;4.5956,-2.02,0;

Duplicates DB00700

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00700.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00700.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00700.sdf

Formula	C₂₄H₃₀O₆
MW	414.5
InChIKey	JUKPWJGBANNWMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	3.1245
PSA	82.2
MR	107.735
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.81528
PM7_Total_Energy_ev	-5124.4526
PM7_Electronic_Energy_ev	-48946.42313
PM7_Dipole_Debye	1.38921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.954
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	374.14
PM7_COSMO_Volue_cubic_ang	496.18
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	9.954
PM7_Energy_Gap_ev	9.718
PM7_Global_Hardness_ev	4.859
PM7_Global_Softness_ev	0.20580366330520683
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-1.21475
PM7_Electrophilicity_ev	2.6712312204157236
OPENEYE_Name	methyl (1~{R},2~{S},9~{R},10~{R},11~{S},14~{R},15~{S},17~{R})-2,15-dimethyl-5,5'-dioxo-spiro[18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadec-6-ene-14,2'-tetrahydrofuran]-9-carboxylate
SMILES	C1=C2CC(C3C4CCC5(C4(CC6C3(C2(CCC1=O)C)O6)C)CCC(=O)O5)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@]23[C@@H]1[C@@H]1CC[C@]4([C@@]1(C)C[C@H]3O2)CCC(=O)O4)C
InChI	1/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3
InChI_3D	1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
AuxInfo	1/0/N:22,23,24,7,11,8,9,12,10,1,6,13,2,3,14,15,17,4,16,5,18,19,20,21,25,26,27,30,29,28/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s7;s8;;s11;;s5s6;s11;s14s15;s13;s2s9;s13s15;s10s12s19;s16s17s18;s18;s19;;d3;d4;d5;s4s20;s17s21;s5s24;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.8682,-.5072,0;1.7463,-.0048,0;;6.3556,4.0596,0;4.4718,.1559,0;2.6107,-.5106,0;.0051,1.0111,0;5.4104,4.4182,0;.8785,1.515,0;4.7776,3.63,0;5.3096,1.1592,0;5.9087,1.9618,0;3.5102,2.9962,0;3.4865,-.015,0;4.3611,1.481,0;3.4863,.9897,0;2.6307,2.5057,0;1.7522,1.0022,0;4.374,2.4824,0;5.3314,2.7844,0;2.6193,1.5004,0;.8829,.5078,0;3.5016,1.9936,0;4.7679,-1.5506,0;-.8686,-.4956,0;7.1921,4.6075,0;4.8164,1.0947,0;6.3067,3.05,0;1.7543,2.0129,0;5.1125,-.6119,0;.8659,-1.0072,0;2.9291,-.8961,0;2.2867,-.8914,0;-.4876,.926,0;-.165,1.4813,0;4.99,4.6888,0;5.6356,4.8646,0;.5581,1.8988,0;1.2018,1.8964,0;4.3903,3.3138,0;4.4226,3.9821,0;5.7393,.9036,0;5.1003,.7051,0;6.2853,2.2907,0;6.2755,1.622,0;3.1943,3.3838,0;3.8368,3.3748,0;3.6548,-.4858,0;4.7694,1.7696,0;3.0522,.7415,0;2.3864,2.9419,0;1.1301,.0732,0;.6358,.9425,0;.4483,.2607,0;3.746,1.5574,0;3.2572,2.4299,0;3.0654,1.7493,0;5.2372,-1.7229,0;4.2985,-1.3783,0;4.5956,-2.02,0;
Duplicates	DB00700
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00700.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00700.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00700.sdf