CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110642 (11512)

Formula C₂₁H₃₄O₄

MW 350.5

InChIKey AHTDOSYUWQFCFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 16

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.19

logP 5.9194

PSA 63.6

MR 103.056

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.97019

PM7_Total_Energy_ev -4219.86069

PM7_Electronic_Energy_ev -30395.15333

PM7_Dipole_Debye 4.55312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.186

PM7_LUMO_Energy_ev -1.835

PM7_COSMO_Area_square_ang 450.22

PM7_COSMO_Volue_cubic_ang 475.44

PM7_Electron_Affinity_ev 1.835

PM7_Ionization_Energy_ev 10.186

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -6.0105

PM7_Electronigativity_ev 6.0105

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 4.325962190156868

OPENEYE_Name 3-hexadecanoyl-4-hydroxy-5-methylene-furan-2-one

SMILES C1(=C(C(=C)OC1=O)O)C(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)C1=C(O)C(=C)OC1=O

InChI 1/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h23H,2-16H2,1H3

InChI_3D 1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h23H,2-16H2,1H3

AuxInfo 1/0/N:7,5,9,11,13,15,17,19,21,20,18,16,14,12,10,8,3,6,1,2,4,23,25,22,24/rA:59nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;s1;;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;d4;d6;s3s4;s2;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;5.4942,-14.5194,0;-.1833,-1.7223,0;5.0887,-13.6053,0;.2222,-2.6364,0;4.6831,-12.6913,0;.6278,-3.5505,0;4.2776,-11.7772,0;1.0333,-4.4646,0;3.8721,-10.8631,0;1.4388,-5.3786,0;3.4665,-9.949,0;1.8444,-6.2927,0;3.061,-9.035,0;2.2499,-7.2068,0;2.6555,-8.1209,0;-1.2577,1.2604,0;-1.5832,-.7024,0;.5008,1.5426,0;1.5883,-.8097,0;2.3694,1.7484,0;2.6359,.9244,0;5.0372,-14.7222,0;5.9513,-14.3167,0;5.697,-14.9765,0;.2737,-1.5196,0;-.6403,-1.9251,0;5.5457,-13.4026,0;4.6316,-13.8081,0;.6793,-2.4336,0;-.2348,-2.8392,0;5.1402,-12.4885,0;4.2261,-12.894,0;1.0848,-3.3477,0;.1707,-3.7532,0;4.7346,-11.5744,0;3.8206,-11.98,0;1.4903,-4.2618,0;.5763,-4.6673,0;4.3291,-10.6603,0;3.415,-11.0659,0;.9818,-5.5814,0;1.8959,-5.1759,0;3.9236,-9.7463,0;3.0095,-10.1518,0;1.3873,-6.4955,0;2.3014,-6.0899,0;3.518,-8.8322,0;2.604,-9.2377,0;1.7929,-7.4096,0;2.707,-7.004,0;3.1125,-7.9181,0;2.1984,-8.3236,0;2.0856,-.7581,0;

Duplicates CHEMBL110642

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110642.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110642.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110642.sdf

Formula	C₂₁H₃₄O₄
MW	350.5
InChIKey	AHTDOSYUWQFCFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	16
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.19
logP	5.9194
PSA	63.6
MR	103.056
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.97019
PM7_Total_Energy_ev	-4219.86069
PM7_Electronic_Energy_ev	-30395.15333
PM7_Dipole_Debye	4.55312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.186
PM7_LUMO_Energy_ev	-1.835
PM7_COSMO_Area_square_ang	450.22
PM7_COSMO_Volue_cubic_ang	475.44
PM7_Electron_Affinity_ev	1.835
PM7_Ionization_Energy_ev	10.186
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-6.0105
PM7_Electronigativity_ev	6.0105
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	4.325962190156868
OPENEYE_Name	3-hexadecanoyl-4-hydroxy-5-methylene-furan-2-one
SMILES	C1(=C(C(=C)OC1=O)O)C(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)C1=C(O)C(=C)OC1=O
InChI	1/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h23H,2-16H2,1H3
InChI_3D	1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h23H,2-16H2,1H3
AuxInfo	1/0/N:7,5,9,11,13,15,17,19,21,20,18,16,14,12,10,8,3,6,1,2,4,23,25,22,24/rA:59nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;s1;;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;d4;d6;s3s4;s2;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;5.4942,-14.5194,0;-.1833,-1.7223,0;5.0887,-13.6053,0;.2222,-2.6364,0;4.6831,-12.6913,0;.6278,-3.5505,0;4.2776,-11.7772,0;1.0333,-4.4646,0;3.8721,-10.8631,0;1.4388,-5.3786,0;3.4665,-9.949,0;1.8444,-6.2927,0;3.061,-9.035,0;2.2499,-7.2068,0;2.6555,-8.1209,0;-1.2577,1.2604,0;-1.5832,-.7024,0;.5008,1.5426,0;1.5883,-.8097,0;2.3694,1.7484,0;2.6359,.9244,0;5.0372,-14.7222,0;5.9513,-14.3167,0;5.697,-14.9765,0;.2737,-1.5196,0;-.6403,-1.9251,0;5.5457,-13.4026,0;4.6316,-13.8081,0;.6793,-2.4336,0;-.2348,-2.8392,0;5.1402,-12.4885,0;4.2261,-12.894,0;1.0848,-3.3477,0;.1707,-3.7532,0;4.7346,-11.5744,0;3.8206,-11.98,0;1.4903,-4.2618,0;.5763,-4.6673,0;4.3291,-10.6603,0;3.415,-11.0659,0;.9818,-5.5814,0;1.8959,-5.1759,0;3.9236,-9.7463,0;3.0095,-10.1518,0;1.3873,-6.4955,0;2.3014,-6.0899,0;3.518,-8.8322,0;2.604,-9.2377,0;1.7929,-7.4096,0;2.707,-7.004,0;3.1125,-7.9181,0;2.1984,-8.3236,0;2.0856,-.7581,0;
Duplicates	CHEMBL110642
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110642.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110642.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110642.sdf