CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185213 (2526976)

Formula C₂₃H₂₈O₅

MW 384.47

InChIKey VOSQGNDCGZTSGS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

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 4.96

logP 4.2437

PSA 72.83

MR 108.897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.39692

PM7_Total_Energy_ev -4680.11685

PM7_Electronic_Energy_ev -39826.74794

PM7_Dipole_Debye 2.50412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -0.048

PM7_COSMO_Area_square_ang 401.13

PM7_COSMO_Volue_cubic_ang 509.88

PM7_Electron_Affinity_ev 0.048

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 9.312

PM7_Global_Hardness_ev 4.656

PM7_Global_Softness_ev 0.21477663230240548

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -1.164

PM7_Electrophilicity_ev 2.3762474226804122

OPENEYE_Name [2-acetoxy-4-[(3~{S})-3-hydroxy-7-phenyl-heptyl]phenyl] acetate

SMILES c1ccc(cc1)CCCCC(CCc2ccc(c(c2)OC(=O)C)OC(=O)C)O

Canonical_SMILES O[C@H](CCc1ccc(c(c1)OC(=O)C)OC(=O)C)CCCCc1ccccc1

InChI 1/C23H28O5/c1-17(24)27-22-15-13-20(16-23(22)28-18(2)25)12-14-21(26)11-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,13,15-16,21,26H,6-7,10-12,14H2,1-2H3

InChI_3D 1S/C23H28O5/c1-17(24)27-22-15-13-20(16-23(22)28-18(2)25)12-14-21(26)11-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,13,15-16,21,26H,6-7,10-12,14H2,1-2H3/t21-/m0/s1

AuxInfo 1/0/N:15,16,1,2,3,19,21,4,5,17,22,18,6,20,7,8,13,14,9,10,23,11,12,24,25,26,27,28/E:(4,5)(8,9)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s13;s14;s9;s10;s17;s18;s19;s21;s20s22;d13;d14;s23;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5013,5.8757,0;-6.5013,5.8801,0;-5.5039,4.1406,0;0,2.0104,0;-5,5.0104,0;-7.0052,5.0103,0;-6.509,4.1361,0;-8.5013,5.8829,0;-8.0103,3.2723,0;-9.5013,5.8873,0;-8.5115,2.407,0;0,3.0104,0;-4,5.0104,0;0,4.0104,0;-3,5.0104,0;0,5.0104,0;-1,5.0104,0;-2,5.0104,0;-7.9975,6.7467,0;-8.509,4.139,0;-2,4.0104,0;-8.0051,5.0147,0;-7.0103,3.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2506,6.3084,0;-6.75,6.3138,0;-5.2532,3.708,0;-9.4991,6.3873,0;-9.5035,5.3873,0;-10.0013,5.8895,0;-8.9442,2.6576,0;-8.0789,2.1564,0;-8.7621,1.9743,0;-.5,3.0104,0;.5,3.0104,0;-4,4.5104,0;-4,5.5104,0;-.5,4.0104,0;.5,4.0104,0;-3,4.5104,0;-3,5.5104,0;.5,5.0104,0;0,5.5104,0;-1,4.5104,0;-1,5.5104,0;-2,5.5104,0;-2.433,3.7604,0;

Duplicates CHEMBL5185213

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185213.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185213.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185213.sdf

Formula	C₂₃H₂₈O₅
MW	384.47
InChIKey	VOSQGNDCGZTSGS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
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	4.96
logP	4.2437
PSA	72.83
MR	108.897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.39692
PM7_Total_Energy_ev	-4680.11685
PM7_Electronic_Energy_ev	-39826.74794
PM7_Dipole_Debye	2.50412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-0.048
PM7_COSMO_Area_square_ang	401.13
PM7_COSMO_Volue_cubic_ang	509.88
PM7_Electron_Affinity_ev	0.048
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	9.312
PM7_Global_Hardness_ev	4.656
PM7_Global_Softness_ev	0.21477663230240548
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-1.164
PM7_Electrophilicity_ev	2.3762474226804122
OPENEYE_Name	[2-acetoxy-4-[(3~{S})-3-hydroxy-7-phenyl-heptyl]phenyl] acetate
SMILES	c1ccc(cc1)CCCCC(CCc2ccc(c(c2)OC(=O)C)OC(=O)C)O
Canonical_SMILES	O[C@H](CCc1ccc(c(c1)OC(=O)C)OC(=O)C)CCCCc1ccccc1
InChI	1/C23H28O5/c1-17(24)27-22-15-13-20(16-23(22)28-18(2)25)12-14-21(26)11-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,13,15-16,21,26H,6-7,10-12,14H2,1-2H3
InChI_3D	1S/C23H28O5/c1-17(24)27-22-15-13-20(16-23(22)28-18(2)25)12-14-21(26)11-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,13,15-16,21,26H,6-7,10-12,14H2,1-2H3/t21-/m0/s1
AuxInfo	1/0/N:15,16,1,2,3,19,21,4,5,17,22,18,6,20,7,8,13,14,9,10,23,11,12,24,25,26,27,28/E:(4,5)(8,9)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s13;s14;s9;s10;s17;s18;s19;s21;s20s22;d13;d14;s23;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5013,5.8757,0;-6.5013,5.8801,0;-5.5039,4.1406,0;0,2.0104,0;-5,5.0104,0;-7.0052,5.0103,0;-6.509,4.1361,0;-8.5013,5.8829,0;-8.0103,3.2723,0;-9.5013,5.8873,0;-8.5115,2.407,0;0,3.0104,0;-4,5.0104,0;0,4.0104,0;-3,5.0104,0;0,5.0104,0;-1,5.0104,0;-2,5.0104,0;-7.9975,6.7467,0;-8.509,4.139,0;-2,4.0104,0;-8.0051,5.0147,0;-7.0103,3.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2506,6.3084,0;-6.75,6.3138,0;-5.2532,3.708,0;-9.4991,6.3873,0;-9.5035,5.3873,0;-10.0013,5.8895,0;-8.9442,2.6576,0;-8.0789,2.1564,0;-8.7621,1.9743,0;-.5,3.0104,0;.5,3.0104,0;-4,4.5104,0;-4,5.5104,0;-.5,4.0104,0;.5,4.0104,0;-3,4.5104,0;-3,5.5104,0;.5,5.0104,0;0,5.5104,0;-1,4.5104,0;-1,5.5104,0;-2,5.5104,0;-2.433,3.7604,0;
Duplicates	CHEMBL5185213
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185213.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185213.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185213.sdf