CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109997_s0 (10782)

Formula C₂₃H₃₂O₅

MW 388.5

InChIKey NVDNKALVXGGYJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 14

Unbranched_Chain 9

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 4.58

logP 4.1273

PSA 72.83

MR 109.502

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.83214

PM7_Total_Energy_ev -4734.06355

PM7_Electronic_Energy_ev -37472.67839

PM7_Dipole_Debye 2.94485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 461.78

PM7_COSMO_Volue_cubic_ang 507.11

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 9.406

PM7_Global_Hardness_ev 4.703

PM7_Global_Softness_ev 0.212630236019562

PM7_Chemical_Potential_ev -4.938

PM7_Electronigativity_ev 4.938

PM7_Back_Donation_Energy_ev -1.17575

PM7_Electrophilicity_ev 2.5923712523920903

OPENEYE_Name [(2~{S},4~{Z})-2-(hydroxymethyl)-4-nonylidene-5-oxo-tetrahydrofuran-2-yl]methyl 2-phenylacetate

SMILES c1ccc(cc1)CC(=O)OCC2(CC(=CCCCCCCCC)C(=O)O2)CO

Canonical_SMILES CCCCCCCC/C=C1/C[C@](OC1=O)(CO)COC(=O)Cc1ccccc1

InChI 1/C23H32O5/c1-2-3-4-5-6-7-11-14-20-16-23(17-24,28-22(20)26)18-27-21(25)15-19-12-9-8-10-13-19/h8-10,12-14,24H,2-7,11,15-18H2,1H3

InChI_3D 1S/C23H32O5/c1-2-3-4-5-6-7-11-14-20-16-23(17-24,28-22(20)26)18-27-21(25)15-19-12-9-8-10-13-19/h8-10,12-14,24H,2-7,11,15-18H2,1H3/b20-14-/t23-/m0/s1

AuxInfo 1/0/N:13,18,20,22,23,21,19,1,2,3,15,4,5,9,14,11,16,17,6,7,10,8,12,27,25,24,28,26/E:(9,10)(12,13)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;w7;;s7;s11;;s6s10;s9;s12;s12;s13;s15;s18;s19;s20;s21s22;d8;d10;s8s12;s16;s10s17;s1;s2;s3;s4;s5;s9;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:8.2945,-1.2223,0;7.4861,-1.811,0;8.1946,-.2272,0;6.5685,-1.4006,0;7.277,.1832,0;6.4593,-.4014,0;;-.3065,.9518,0;-.5888,-.8082,0;4.6336,.4153,0;1.0015,0,0;1.3133,.9518,0;-8.5439,.0384,0;5.5465,.007,0;-1.5832,-.7024,0;1.8142,1.8173,0;2.9108,.2372,0;-7.5495,-.0674,0;-2.5776,-.5966,0;-6.5551,-.1732,0;-3.572,-.4907,0;-5.5608,-.2791,0;-4.5664,-.3849,0;-1.2577,1.2604,0;4.5308,1.41,0;.5008,1.5426,0;2.3151,2.6828,0;3.8236,-.1711,0;8.7509,-1.4264,0;7.5382,-2.3083,0;8.6,.0654,0;6.1644,-1.6949,0;7.2271,.6807,0;-.3861,-1.2653,0;1.4904,-.1047,0;.9488,-.4972,0;-8.491,.5356,0;-8.5968,-.4588,0;-9.0411,.0913,0;5.3423,-.4495,0;5.7506,.4634,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;1.3815,2.0678,0;2.247,1.5668,0;3.1149,.6937,0;2.7066,-.2192,0;-7.6024,-.5646,0;-7.4966,.4298,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-6.6081,-.6704,0;-6.5022,.3239,0;-3.5191,.0064,0;-3.6249,-.9879,0;-5.6137,-.7763,0;-5.5078,.2181,0;-4.5135,.1123,0;-4.6193,-.8821,0;2.0656,3.1161,0;

Duplicates CHEMBL109997_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109997_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109997_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109997_s0.sdf

Formula	C₂₃H₃₂O₅
MW	388.5
InChIKey	NVDNKALVXGGYJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	14
Unbranched_Chain	9
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	4.58
logP	4.1273
PSA	72.83
MR	109.502
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.83214
PM7_Total_Energy_ev	-4734.06355
PM7_Electronic_Energy_ev	-37472.67839
PM7_Dipole_Debye	2.94485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	461.78
PM7_COSMO_Volue_cubic_ang	507.11
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	9.406
PM7_Global_Hardness_ev	4.703
PM7_Global_Softness_ev	0.212630236019562
PM7_Chemical_Potential_ev	-4.938
PM7_Electronigativity_ev	4.938
PM7_Back_Donation_Energy_ev	-1.17575
PM7_Electrophilicity_ev	2.5923712523920903
OPENEYE_Name	[(2~{S},4~{Z})-2-(hydroxymethyl)-4-nonylidene-5-oxo-tetrahydrofuran-2-yl]methyl 2-phenylacetate
SMILES	c1ccc(cc1)CC(=O)OCC2(CC(=CCCCCCCCC)C(=O)O2)CO
Canonical_SMILES	CCCCCCCC/C=C1/C[C@](OC1=O)(CO)COC(=O)Cc1ccccc1
InChI	1/C23H32O5/c1-2-3-4-5-6-7-11-14-20-16-23(17-24,28-22(20)26)18-27-21(25)15-19-12-9-8-10-13-19/h8-10,12-14,24H,2-7,11,15-18H2,1H3
InChI_3D	1S/C23H32O5/c1-2-3-4-5-6-7-11-14-20-16-23(17-24,28-22(20)26)18-27-21(25)15-19-12-9-8-10-13-19/h8-10,12-14,24H,2-7,11,15-18H2,1H3/b20-14-/t23-/m0/s1
AuxInfo	1/0/N:13,18,20,22,23,21,19,1,2,3,15,4,5,9,14,11,16,17,6,7,10,8,12,27,25,24,28,26/E:(9,10)(12,13)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;w7;;s7;s11;;s6s10;s9;s12;s12;s13;s15;s18;s19;s20;s21s22;d8;d10;s8s12;s16;s10s17;s1;s2;s3;s4;s5;s9;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:8.2945,-1.2223,0;7.4861,-1.811,0;8.1946,-.2272,0;6.5685,-1.4006,0;7.277,.1832,0;6.4593,-.4014,0;;-.3065,.9518,0;-.5888,-.8082,0;4.6336,.4153,0;1.0015,0,0;1.3133,.9518,0;-8.5439,.0384,0;5.5465,.007,0;-1.5832,-.7024,0;1.8142,1.8173,0;2.9108,.2372,0;-7.5495,-.0674,0;-2.5776,-.5966,0;-6.5551,-.1732,0;-3.572,-.4907,0;-5.5608,-.2791,0;-4.5664,-.3849,0;-1.2577,1.2604,0;4.5308,1.41,0;.5008,1.5426,0;2.3151,2.6828,0;3.8236,-.1711,0;8.7509,-1.4264,0;7.5382,-2.3083,0;8.6,.0654,0;6.1644,-1.6949,0;7.2271,.6807,0;-.3861,-1.2653,0;1.4904,-.1047,0;.9488,-.4972,0;-8.491,.5356,0;-8.5968,-.4588,0;-9.0411,.0913,0;5.3423,-.4495,0;5.7506,.4634,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;1.3815,2.0678,0;2.247,1.5668,0;3.1149,.6937,0;2.7066,-.2192,0;-7.6024,-.5646,0;-7.4966,.4298,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-6.6081,-.6704,0;-6.5022,.3239,0;-3.5191,.0064,0;-3.6249,-.9879,0;-5.6137,-.7763,0;-5.5078,.2181,0;-4.5135,.1123,0;-4.6193,-.8821,0;2.0656,3.1161,0;
Duplicates	CHEMBL109997_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109997_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109997_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109997_s0.sdf