CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191179_s0 (2533472)

Formula C₁₈H₂₀O₅

MW 316.35

InChIKey NZLSDTOBHLWPNU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 12

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 3.43

logP 1.539

PSA 72.83

MR 87.2738

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.63307

PM7_Total_Energy_ev -3954.30967

PM7_Electronic_Energy_ev -25168.39172

PM7_Dipole_Debye 4.18291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 398.6

PM7_COSMO_Volue_cubic_ang 406.99

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 3.0917777537930182

OPENEYE_Name [(3~{R},4~{E},6~{E},12~{E})-3-acetoxy-14-hydroxy-tetradeca-4,6,12-trien-8,10-diynyl] acetate

SMILES C(#CC=CC=CC(CCOC(=O)C)OC(=O)C)C#CC=CCO

Canonical_SMILES OC/C=C/C#CC#C/C=C/C=C/[C@H](OC(=O)C)CCOC(=O)C

InChI 1/C18H20O5/c1-16(20)22-15-13-18(23-17(2)21)12-10-8-6-4-3-5-7-9-11-14-19/h6,8-12,18-19H,13-15H2,1-2H3

InChI_3D 1S/C18H20O5/c1-16(20)22-15-13-18(23-17(2)21)12-10-8-6-4-3-5-7-9-11-14-19/h6,8-12,18-19H,13-15H2,1-2H3/b8-6+,11-9+,12-10+/t18-/m0/s1

AuxInfo 1/0/N:13,14,1,3,2,5,4,7,6,8,9,10,16,15,17,11,12,18,21,19,20,22,23/rA:43cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;s4;w5;s7;w6;w8;;;s11;s12;s9;;s16;s10s16;d11;d12;s15;s11s17;s12s18;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2.5,.866,0;-3.5,.866,0;3.5,.866,0;-4,1.7321,0;-8.5,2.5981,0;-4.134,3.2321,0;-9.5,2.5981,0;-4.134,4.2321,0;4.5,.866,0;-6,1.7321,0;-7,1.7321,0;-5,1.7321,0;-8,3.4641,0;-3.2679,2.7321,0;5.5,.866,0;-8,1.732,0;-5,2.7321,0;-2.25,-.433,0;3.25,-.433,0;-2.25,1.299,0;-3.75,.433,0;3.25,1.299,0;-3.75,2.1651,0;-9.5,3.0981,0;-9.5,2.0981,0;-10,2.5981,0;-3.634,4.2321,0;-4.634,4.2321,0;-4.134,4.7321,0;4.5,1.366,0;4.5,.366,0;-6,1.2321,0;-6,2.2321,0;-7,2.2321,0;-7,1.2321,0;-5,1.2321,0;5.75,1.299,0;

Duplicates CHEMBL5191179_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191179_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191179_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191179_s0.sdf

Formula	C₁₈H₂₀O₅
MW	316.35
InChIKey	NZLSDTOBHLWPNU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	12
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	3.43
logP	1.539
PSA	72.83
MR	87.2738
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.63307
PM7_Total_Energy_ev	-3954.30967
PM7_Electronic_Energy_ev	-25168.39172
PM7_Dipole_Debye	4.18291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	398.6
PM7_COSMO_Volue_cubic_ang	406.99
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	3.0917777537930182
OPENEYE_Name	[(3~{R},4~{E},6~{E},12~{E})-3-acetoxy-14-hydroxy-tetradeca-4,6,12-trien-8,10-diynyl] acetate
SMILES	C(#CC=CC=CC(CCOC(=O)C)OC(=O)C)C#CC=CCO
Canonical_SMILES	OC/C=C/C#CC#C/C=C/C=C/[C@H](OC(=O)C)CCOC(=O)C
InChI	1/C18H20O5/c1-16(20)22-15-13-18(23-17(2)21)12-10-8-6-4-3-5-7-9-11-14-19/h6,8-12,18-19H,13-15H2,1-2H3
InChI_3D	1S/C18H20O5/c1-16(20)22-15-13-18(23-17(2)21)12-10-8-6-4-3-5-7-9-11-14-19/h6,8-12,18-19H,13-15H2,1-2H3/b8-6+,11-9+,12-10+/t18-/m0/s1
AuxInfo	1/0/N:13,14,1,3,2,5,4,7,6,8,9,10,16,15,17,11,12,18,21,19,20,22,23/rA:43cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;s4;w5;s7;w6;w8;;;s11;s12;s9;;s16;s10s16;d11;d12;s15;s11s17;s12s18;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2.5,.866,0;-3.5,.866,0;3.5,.866,0;-4,1.7321,0;-8.5,2.5981,0;-4.134,3.2321,0;-9.5,2.5981,0;-4.134,4.2321,0;4.5,.866,0;-6,1.7321,0;-7,1.7321,0;-5,1.7321,0;-8,3.4641,0;-3.2679,2.7321,0;5.5,.866,0;-8,1.732,0;-5,2.7321,0;-2.25,-.433,0;3.25,-.433,0;-2.25,1.299,0;-3.75,.433,0;3.25,1.299,0;-3.75,2.1651,0;-9.5,3.0981,0;-9.5,2.0981,0;-10,2.5981,0;-3.634,4.2321,0;-4.634,4.2321,0;-4.134,4.7321,0;4.5,1.366,0;4.5,.366,0;-6,1.2321,0;-6,2.2321,0;-7,2.2321,0;-7,1.2321,0;-5,1.2321,0;5.75,1.299,0;
Duplicates	CHEMBL5191179_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191179_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191179_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191179_s0.sdf