CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195983_s0 (2538737)

Formula C₂₁H₃₆O₅

MW 368.51

InChIKey ZUVWCYNSJVLGCW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 4.3325

PSA 64.99

MR 102.792

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.46896

PM7_Total_Energy_ev -4540.63809

PM7_Electronic_Energy_ev -40173.57313

PM7_Dipole_Debye 5.08439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev 0.714

PM7_COSMO_Area_square_ang 403.93

PM7_COSMO_Volue_cubic_ang 489.58

PM7_Electron_Affinity_ev -0.714

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 10.112

PM7_Global_Hardness_ev 5.056

PM7_Global_Softness_ev 0.19778481012658228

PM7_Chemical_Potential_ev -4.342

PM7_Electronigativity_ev 4.342

PM7_Back_Donation_Energy_ev -1.264

PM7_Electrophilicity_ev 1.8644149525316456

OPENEYE_Name methyl (2~{S})-2-[(3~{S},6~{S})-6-[3-[(1~{R})-1-hydroxy-2,2-dimethyl-6-methylene-cyclohexyl]propyl]-6-methyl-dioxan-3-yl]propanoate

SMILES C1(=C)CCCC(C1(CCCC2(CCC(OO2)C(C(=O)OC)C)C)O)(C)C

Canonical_SMILES COC(=O)[C@H]([C@@H]1CC[C@](OO1)(C)CCC[C@]1(O)C(=C)CCCC1(C)C)C

InChI 1/C21H36O5/c1-15-9-7-11-19(3,4)21(15,23)13-8-12-20(5)14-10-17(25-26-20)16(2)18(22)24-6/h16-17,23H,1,7-14H2,2-6H3

InChI_3D 1S/C21H36O5/c1-15-9-7-11-19(3,4)21(15,23)13-8-12-20(5)14-10-17(25-26-20)16(2)18(22)24-6/h16-17,23H,1,7-14H2,2-6H3/t16-,17-,20-,21-/m0/s1

AuxInfo 1/0/N:2,16,13,14,15,17,5,20,4,6,7,19,18,8,1,21,9,3,11,12,10,22,25,26,23,24/E:(3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;s5;s6;s6;s1;s7s10;s8;s11;s11;s12;;;s10;s12;s18s19;s3s9s16;d3;s9;s12s23;s10;s3s17;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:2.6214,-5.3446,0;1.5016,-3.9997,0;-1.8984,1.6824,0;2.2731,-6.282,0;2.9163,-7.0544,0;;3.9078,-6.8895,0;.8674,-.4976,0;0,1.0051,0;3.6064,-5.1718,0;4.2496,-5.9442,0;1.7348,0,0;5.7653,-6.819,0;4.8938,-5.1794,0;2.7198,.1727,0;-2.7073,.5224,0;-1.3091,3.3111,0;3.0109,-3.5262,0;2.3303,-1.6456,0;2.6706,-2.5859,0;-1.7228,.6979,0;-2.8387,2.0226,0;.8674,1.5126,0;1.7348,1.0051,0;5.1244,-4.301,0;-1.1336,2.3266,0;1.6744,-3.5305,0;1.0089,-4.0847,0;1.8415,-6.0295,0;1.9499,-6.6635,0;2.4819,-7.3019,0;3.0837,-7.5256,0;-.1701,-.4702,0;-.4925,.0864,0;3.9049,-7.3895,0;4.4001,-6.9772,0;1.1884,-.8809,0;.5464,-.8809,0;-.1728,1.4743,0;5.5153,-7.252,0;6.0152,-6.3859,0;6.1983,-7.0689,0;5.2762,-5.5014,0;4.5113,-4.8573,0;5.2159,-4.7969,0;2.6334,.6652,0;2.8061,-.3197,0;3.2123,.2591,0;-2.7951,1.0146,0;-3.1995,.4346,0;-2.6195,.0301,0;-.8169,3.3989,0;-1.8013,3.2233,0;-1.3969,3.8033,0;3.481,-3.3561,0;2.5407,-3.6963,0;2.8005,-1.4754,0;1.8601,-1.8157,0;2.2004,-2.756,0;3.1408,-2.4157,0;-1.6351,.2057,0;5.1258,-3.801,0;

Duplicates CHEMBL5195983_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195983_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195983_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195983_s0.sdf

Formula	C₂₁H₃₆O₅
MW	368.51
InChIKey	ZUVWCYNSJVLGCW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	4.3325
PSA	64.99
MR	102.792
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.46896
PM7_Total_Energy_ev	-4540.63809
PM7_Electronic_Energy_ev	-40173.57313
PM7_Dipole_Debye	5.08439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	0.714
PM7_COSMO_Area_square_ang	403.93
PM7_COSMO_Volue_cubic_ang	489.58
PM7_Electron_Affinity_ev	-0.714
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	10.112
PM7_Global_Hardness_ev	5.056
PM7_Global_Softness_ev	0.19778481012658228
PM7_Chemical_Potential_ev	-4.342
PM7_Electronigativity_ev	4.342
PM7_Back_Donation_Energy_ev	-1.264
PM7_Electrophilicity_ev	1.8644149525316456
OPENEYE_Name	methyl (2~{S})-2-[(3~{S},6~{S})-6-[3-[(1~{R})-1-hydroxy-2,2-dimethyl-6-methylene-cyclohexyl]propyl]-6-methyl-dioxan-3-yl]propanoate
SMILES	C1(=C)CCCC(C1(CCCC2(CCC(OO2)C(C(=O)OC)C)C)O)(C)C
Canonical_SMILES	COC(=O)[C@H]([C@@H]1CC[C@](OO1)(C)CCC[C@]1(O)C(=C)CCCC1(C)C)C
InChI	1/C21H36O5/c1-15-9-7-11-19(3,4)21(15,23)13-8-12-20(5)14-10-17(25-26-20)16(2)18(22)24-6/h16-17,23H,1,7-14H2,2-6H3
InChI_3D	1S/C21H36O5/c1-15-9-7-11-19(3,4)21(15,23)13-8-12-20(5)14-10-17(25-26-20)16(2)18(22)24-6/h16-17,23H,1,7-14H2,2-6H3/t16-,17-,20-,21-/m0/s1
AuxInfo	1/0/N:2,16,13,14,15,17,5,20,4,6,7,19,18,8,1,21,9,3,11,12,10,22,25,26,23,24/E:(3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;s5;s6;s6;s1;s7s10;s8;s11;s11;s12;;;s10;s12;s18s19;s3s9s16;d3;s9;s12s23;s10;s3s17;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:2.6214,-5.3446,0;1.5016,-3.9997,0;-1.8984,1.6824,0;2.2731,-6.282,0;2.9163,-7.0544,0;;3.9078,-6.8895,0;.8674,-.4976,0;0,1.0051,0;3.6064,-5.1718,0;4.2496,-5.9442,0;1.7348,0,0;5.7653,-6.819,0;4.8938,-5.1794,0;2.7198,.1727,0;-2.7073,.5224,0;-1.3091,3.3111,0;3.0109,-3.5262,0;2.3303,-1.6456,0;2.6706,-2.5859,0;-1.7228,.6979,0;-2.8387,2.0226,0;.8674,1.5126,0;1.7348,1.0051,0;5.1244,-4.301,0;-1.1336,2.3266,0;1.6744,-3.5305,0;1.0089,-4.0847,0;1.8415,-6.0295,0;1.9499,-6.6635,0;2.4819,-7.3019,0;3.0837,-7.5256,0;-.1701,-.4702,0;-.4925,.0864,0;3.9049,-7.3895,0;4.4001,-6.9772,0;1.1884,-.8809,0;.5464,-.8809,0;-.1728,1.4743,0;5.5153,-7.252,0;6.0152,-6.3859,0;6.1983,-7.0689,0;5.2762,-5.5014,0;4.5113,-4.8573,0;5.2159,-4.7969,0;2.6334,.6652,0;2.8061,-.3197,0;3.2123,.2591,0;-2.7951,1.0146,0;-3.1995,.4346,0;-2.6195,.0301,0;-.8169,3.3989,0;-1.8013,3.2233,0;-1.3969,3.8033,0;3.481,-3.3561,0;2.5407,-3.6963,0;2.8005,-1.4754,0;1.8601,-1.8157,0;2.2004,-2.756,0;3.1408,-2.4157,0;-1.6351,.2057,0;5.1258,-3.801,0;
Duplicates	CHEMBL5195983_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195983_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195983_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195983_s0.sdf