CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06693 (6007)

Formula C₂₃H₃₄O₅

MW 390.52

InChIKey AJLFOPYRIVGYMJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.9495

PSA 72.83

MR 109.117

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.70617

PM7_Total_Energy_ev -4761.64931

PM7_Electronic_Energy_ev -43607.6608

PM7_Dipole_Debye 5.86764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev 0.361

PM7_COSMO_Area_square_ang 402.09

PM7_COSMO_Volue_cubic_ang 508.32

PM7_Electron_Affinity_ev -0.361

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -4.202

PM7_Electronigativity_ev 4.202

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 1.9347801884724962

OPENEYE_Name [(1~{S},7~{S},8~{S},8~{a}~{R})-8-[2-[(2~{R},4~{R})-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-7-methyl-1,2,3,7,8,8~{a}-hexahydronaphthalen-1-yl] (2~{S})-2-methylbutanoate

SMILES C1=CC(C(C2C1=CCCC2OC(=O)C(C)CC)CCC3CC(CC(=O)O3)O)C

Canonical_SMILES CC[C@@H](C(=O)O[C@H]1CCC=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C

InChI 1/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3

InChI_3D 1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1

AuxInfo 1/0/N:18,19,17,22,7,3,9,2,1,21,20,10,8,23,11,4,14,16,13,15,5,12,6,27,24,25,26,28/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s3;s5;s7;;s2;s4;s11s12;s8s10;s9s12;s10;s11;;;s13;s16s20;s18;s6s19s22;d5;d6;s5s16;s14;s6s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;/rC:1.4798,6.9129,0;.833,6.1495,0;3.1118,7.5043,0;2.4665,6.7404,0;-.8675,1.5027,0;3.8237,3.2013,0;4.1013,7.3294,0;-.8675,.4975,0;4.4422,6.3832,0;.8675,.4975,0;1.1751,5.2038,0;2.8074,5.7942,0;2.1639,5.0215,0;;3.7935,5.6121,0;.8675,1.5027,0;-.5495,4.9067,0;5.3516,1.5687,0;3.1288,1.326,0;1.5589,3.3794,0;1.2132,2.441,0;4.4139,1.9162,0;3.4763,2.2637,0;-1.735,2.0001,0;4.8095,3.3693,0;0,2.0104,0;1.1236,-1.3417,0;3.1854,3.9711,0;1.3096,7.383,0;.3409,6.238,0;2.9417,7.9745,0;4.594,7.415,0;4.1021,7.8294,0;-1.0376,.0273,0;-1.36,.5838,0;4.7629,5.9995,0;4.8759,6.6321,0;1.36,.5838,0;1.0376,.0273,0;1.1721,4.7038,0;2.3149,5.8809,0;2.5969,4.7714,0;-.321,-.3833,0;4.2256,5.3605,0;1.3597,1.4149,0;-.4647,4.4139,0;-.6344,5.3994,0;-1.0423,4.8218,0;5.1779,1.0998,0;5.5254,2.0375,0;5.8205,1.3949,0;3.5976,1.1522,0;2.6599,1.4997,0;2.955,.8571,0;2.0281,3.2065,0;1.0898,3.5522,0;1.6824,2.2682,0;.744,2.6139,0;4.5877,2.385,0;4.2402,1.4473,0;3.0074,2.4374,0;.9521,-1.8113,0;

Duplicates DB06693

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06693.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06693.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06693.sdf

Formula	C₂₃H₃₄O₅
MW	390.52
InChIKey	AJLFOPYRIVGYMJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.9495
PSA	72.83
MR	109.117
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.70617
PM7_Total_Energy_ev	-4761.64931
PM7_Electronic_Energy_ev	-43607.6608
PM7_Dipole_Debye	5.86764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	0.361
PM7_COSMO_Area_square_ang	402.09
PM7_COSMO_Volue_cubic_ang	508.32
PM7_Electron_Affinity_ev	-0.361
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-4.202
PM7_Electronigativity_ev	4.202
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	1.9347801884724962
OPENEYE_Name	[(1~{S},7~{S},8~{S},8~{a}~{R})-8-[2-[(2~{R},4~{R})-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-7-methyl-1,2,3,7,8,8~{a}-hexahydronaphthalen-1-yl] (2~{S})-2-methylbutanoate
SMILES	C1=CC(C(C2C1=CCCC2OC(=O)C(C)CC)CCC3CC(CC(=O)O3)O)C
Canonical_SMILES	CC[C@@H](C(=O)O[C@H]1CCC=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C
InChI	1/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3
InChI_3D	1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1
AuxInfo	1/0/N:18,19,17,22,7,3,9,2,1,21,20,10,8,23,11,4,14,16,13,15,5,12,6,27,24,25,26,28/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s3;s5;s7;;s2;s4;s11s12;s8s10;s9s12;s10;s11;;;s13;s16s20;s18;s6s19s22;d5;d6;s5s16;s14;s6s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;/rC:1.4798,6.9129,0;.833,6.1495,0;3.1118,7.5043,0;2.4665,6.7404,0;-.8675,1.5027,0;3.8237,3.2013,0;4.1013,7.3294,0;-.8675,.4975,0;4.4422,6.3832,0;.8675,.4975,0;1.1751,5.2038,0;2.8074,5.7942,0;2.1639,5.0215,0;;3.7935,5.6121,0;.8675,1.5027,0;-.5495,4.9067,0;5.3516,1.5687,0;3.1288,1.326,0;1.5589,3.3794,0;1.2132,2.441,0;4.4139,1.9162,0;3.4763,2.2637,0;-1.735,2.0001,0;4.8095,3.3693,0;0,2.0104,0;1.1236,-1.3417,0;3.1854,3.9711,0;1.3096,7.383,0;.3409,6.238,0;2.9417,7.9745,0;4.594,7.415,0;4.1021,7.8294,0;-1.0376,.0273,0;-1.36,.5838,0;4.7629,5.9995,0;4.8759,6.6321,0;1.36,.5838,0;1.0376,.0273,0;1.1721,4.7038,0;2.3149,5.8809,0;2.5969,4.7714,0;-.321,-.3833,0;4.2256,5.3605,0;1.3597,1.4149,0;-.4647,4.4139,0;-.6344,5.3994,0;-1.0423,4.8218,0;5.1779,1.0998,0;5.5254,2.0375,0;5.8205,1.3949,0;3.5976,1.1522,0;2.6599,1.4997,0;2.955,.8571,0;2.0281,3.2065,0;1.0898,3.5522,0;1.6824,2.2682,0;.744,2.6139,0;4.5877,2.385,0;4.2402,1.4473,0;3.0074,2.4374,0;.9521,-1.8113,0;
Duplicates	DB06693
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06693.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06693.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06693.sdf