CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107614_s0 (8132)

Formula C₂₅H₄₄O₅

MW 424.62

InChIKey CNIXVXXLFHNKNC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 74

Rotat_Bonds 17

Unbranched_Chain 10

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 1

XLogP3 0

XLogP 6.03

logP 5.593

PSA 72.83

MR 123.471

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.35903

PM7_Total_Energy_ev -5142.98021

PM7_Electronic_Energy_ev -50741.60691

PM7_Dipole_Debye 5.3391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.189

PM7_LUMO_Energy_ev -0.08

PM7_COSMO_Area_square_ang 450.82

PM7_COSMO_Volue_cubic_ang 596

PM7_Electron_Affinity_ev 0.08

PM7_Ionization_Energy_ev 10.189

PM7_Energy_Gap_ev 10.109

PM7_Global_Hardness_ev 5.0545

PM7_Global_Softness_ev 0.19784350578692256

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -1.263625

PM7_Electrophilicity_ev 2.607883099218518

OPENEYE_Name [(2~{S},4~{Z})-4-decylidene-2-(hydroxymethyl)-5-oxo-tetrahydrofuran-2-yl]methyl 3-isopropyl-4-methyl-pentanoate

SMILES C1(=CCCCCCCCCC)C(=O)OC(C1)(CO)COC(=O)CC(C(C)C)C(C)C

Canonical_SMILES CCCCCCCCC/C=C1/C[C@](OC1=O)(CO)COC(=O)CC(C(C)C)C(C)C

InChI 1/C25H44O5/c1-6-7-8-9-10-11-12-13-14-21-16-25(17-26,30-24(21)28)18-29-23(27)15-22(19(2)3)20(4)5/h14,19-20,22,26H,6-13,15-18H2,1-5H3

InChI_3D 1S/C25H44O5/c1-6-7-8-9-10-11-12-13-14-21-16-25(17-26,30-24(21)28)18-29-23(27)15-22(19(2)3)20(4)5/h14,19-20,22,26H,6-13,15-18H2,1-5H3/b21-14-/t25-/m0/s1

AuxInfo 1/0/N:7,8,9,10,11,16,18,20,22,21,19,17,12,3,13,5,14,15,23,24,1,25,4,2,6,29,27,26,30,28/E:(2,3,4,5)(19,20)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;s1;s5;;;;;;s3;s4;s6;s6;s7;s12;s16;s17;s18;s19;s20s21;s8s9;s10s11;s13s23s24;d2;d4;s2s6;s14;s4s15;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s29;/rC:;-.3065,.9518,0;-.5888,-.8082,0;4.6336,.4153,0;1.0015,0,0;1.3133,.9518,0;-9.5383,.1443,0;6.9638,-1.7225,0;5.6427,-2.227,0;7.7805,.1031,0;7.276,1.4243,0;-1.5832,-.7024,0;5.5465,.007,0;1.8142,1.8173,0;2.9108,.2372,0;-8.5439,.0384,0;-2.5776,-.5966,0;-7.5495,-.0674,0;-3.572,-.4907,0;-6.5551,-.1732,0;-4.5664,-.3849,0;-5.5608,-.2791,0;6.051,-1.3142,0;6.8676,.5115,0;6.4593,-.4014,0;-1.2577,1.2604,0;4.5308,1.41,0;.5008,1.5426,0;2.3151,2.6828,0;3.8236,-.1711,0;-.3861,-1.2653,0;1.4904,-.1047,0;.9488,-.4972,0;-9.4854,.6414,0;-9.5912,-.3529,0;-10.0355,.1972,0;6.7597,-2.1789,0;7.4202,-1.9267,0;7.168,-1.2661,0;6.0991,-2.4312,0;5.1862,-2.0229,0;5.4385,-2.6835,0;7.5763,-.3533,0;7.9846,.5596,0;8.2369,-.101,0;7.7324,1.2201,0;6.8195,1.6285,0;7.4801,1.8807,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;5.3423,-.4495,0;5.7506,.4634,0;1.3815,2.0678,0;2.247,1.5668,0;2.7066,-.2192,0;3.1149,.6937,0;-8.5968,-.4588,0;-8.491,.5356,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-7.6024,-.5646,0;-7.4966,.4298,0;-3.5191,.0064,0;-3.6249,-.9879,0;-6.6081,-.6704,0;-6.5022,.3239,0;-4.5135,.1123,0;-4.6193,-.8821,0;-5.6137,-.7763,0;-5.5078,.2181,0;5.5946,-1.11,0;6.4112,.7156,0;6.9157,-.6055,0;2.0656,3.1161,0;

Duplicates CHEMBL107614_s0;CHEMBL369061_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107614_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107614_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107614_s0.sdf

Formula	C₂₅H₄₄O₅
MW	424.62
InChIKey	CNIXVXXLFHNKNC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	74
Rotat_Bonds	17
Unbranched_Chain	10
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	1
XLogP3	0
XLogP	6.03
logP	5.593
PSA	72.83
MR	123.471
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.35903
PM7_Total_Energy_ev	-5142.98021
PM7_Electronic_Energy_ev	-50741.60691
PM7_Dipole_Debye	5.3391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.189
PM7_LUMO_Energy_ev	-0.08
PM7_COSMO_Area_square_ang	450.82
PM7_COSMO_Volue_cubic_ang	596
PM7_Electron_Affinity_ev	0.08
PM7_Ionization_Energy_ev	10.189
PM7_Energy_Gap_ev	10.109
PM7_Global_Hardness_ev	5.0545
PM7_Global_Softness_ev	0.19784350578692256
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-1.263625
PM7_Electrophilicity_ev	2.607883099218518
OPENEYE_Name	[(2~{S},4~{Z})-4-decylidene-2-(hydroxymethyl)-5-oxo-tetrahydrofuran-2-yl]methyl 3-isopropyl-4-methyl-pentanoate
SMILES	C1(=CCCCCCCCCC)C(=O)OC(C1)(CO)COC(=O)CC(C(C)C)C(C)C
Canonical_SMILES	CCCCCCCCC/C=C1/C[C@](OC1=O)(CO)COC(=O)CC(C(C)C)C(C)C
InChI	1/C25H44O5/c1-6-7-8-9-10-11-12-13-14-21-16-25(17-26,30-24(21)28)18-29-23(27)15-22(19(2)3)20(4)5/h14,19-20,22,26H,6-13,15-18H2,1-5H3
InChI_3D	1S/C25H44O5/c1-6-7-8-9-10-11-12-13-14-21-16-25(17-26,30-24(21)28)18-29-23(27)15-22(19(2)3)20(4)5/h14,19-20,22,26H,6-13,15-18H2,1-5H3/b21-14-/t25-/m0/s1
AuxInfo	1/0/N:7,8,9,10,11,16,18,20,22,21,19,17,12,3,13,5,14,15,23,24,1,25,4,2,6,29,27,26,30,28/E:(2,3,4,5)(19,20)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;s1;s5;;;;;;s3;s4;s6;s6;s7;s12;s16;s17;s18;s19;s20s21;s8s9;s10s11;s13s23s24;d2;d4;s2s6;s14;s4s15;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s29;/rC:;-.3065,.9518,0;-.5888,-.8082,0;4.6336,.4153,0;1.0015,0,0;1.3133,.9518,0;-9.5383,.1443,0;6.9638,-1.7225,0;5.6427,-2.227,0;7.7805,.1031,0;7.276,1.4243,0;-1.5832,-.7024,0;5.5465,.007,0;1.8142,1.8173,0;2.9108,.2372,0;-8.5439,.0384,0;-2.5776,-.5966,0;-7.5495,-.0674,0;-3.572,-.4907,0;-6.5551,-.1732,0;-4.5664,-.3849,0;-5.5608,-.2791,0;6.051,-1.3142,0;6.8676,.5115,0;6.4593,-.4014,0;-1.2577,1.2604,0;4.5308,1.41,0;.5008,1.5426,0;2.3151,2.6828,0;3.8236,-.1711,0;-.3861,-1.2653,0;1.4904,-.1047,0;.9488,-.4972,0;-9.4854,.6414,0;-9.5912,-.3529,0;-10.0355,.1972,0;6.7597,-2.1789,0;7.4202,-1.9267,0;7.168,-1.2661,0;6.0991,-2.4312,0;5.1862,-2.0229,0;5.4385,-2.6835,0;7.5763,-.3533,0;7.9846,.5596,0;8.2369,-.101,0;7.7324,1.2201,0;6.8195,1.6285,0;7.4801,1.8807,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;5.3423,-.4495,0;5.7506,.4634,0;1.3815,2.0678,0;2.247,1.5668,0;2.7066,-.2192,0;3.1149,.6937,0;-8.5968,-.4588,0;-8.491,.5356,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-7.6024,-.5646,0;-7.4966,.4298,0;-3.5191,.0064,0;-3.6249,-.9879,0;-6.6081,-.6704,0;-6.5022,.3239,0;-4.5135,.1123,0;-4.6193,-.8821,0;-5.6137,-.7763,0;-5.5078,.2181,0;5.5946,-1.11,0;6.4112,.7156,0;6.9157,-.6055,0;2.0656,3.1161,0;
Duplicates	CHEMBL107614_s0;CHEMBL369061_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107614_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107614_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107614_s0.sdf