CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110095_t0 (10884)

Formula C₁₈H₃₀O₆

MW 342.43

InChIKey BVJBQWPELQRMKG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 3.1803

PSA 93.06

MR 91.3556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.82605

PM7_Total_Energy_ev -4388.29803

PM7_Electronic_Energy_ev -31628.9243

PM7_Dipole_Debye 2.81376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.556

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 413.96

PM7_COSMO_Volue_cubic_ang 438.14

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 10.556

PM7_Energy_Gap_ev 9.654

PM7_Global_Hardness_ev 4.827

PM7_Global_Softness_ev 0.20716801325875284

PM7_Chemical_Potential_ev -5.729

PM7_Electronigativity_ev 5.729

PM7_Back_Donation_Energy_ev -1.20675

PM7_Electrophilicity_ev 3.3997763621296873

OPENEYE_Name dodecyl (5~{R})-2-hydroxy-5-(hydroxymethyl)-4-oxo-furan-3-carboxylate

SMILES C1(=C(OC(C1=O)CO)O)C(=O)OCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCOC(=O)C1=C(O)O[C@@H](C1=O)CO

InChI 1/C18H30O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-17(21)15-16(20)14(13-19)24-18(15)22/h14,19,22H,2-13H2,1H3

InChI_3D 1S/C18H30O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-17(21)15-16(20)14(13-19)24-18(15)22/h14,19,22H,2-13H2,1H3/t14-/m1/s1

AuxInfo 1/0/N:6,8,9,10,11,12,13,14,15,16,17,18,7,5,1,3,4,2,23,19,20,22,24,21/rA:54cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s3;;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;d3;d4;s2s5;s2;s7;s4s18;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-7.2495,-11.4213,0;2.1899,2.4664,0;-6.6606,-10.613,0;-6.0718,-9.8048,0;-5.4829,-8.9965,0;-4.8941,-8.1883,0;-4.3052,-7.38,0;-3.7164,-6.5718,0;-3.1275,-5.7635,0;-2.5387,-4.9553,0;-1.9498,-4.1471,0;-1.361,-3.3388,0;-.7722,-2.5306,0;1.5883,-.8097,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.2577,1.2604,0;2.6908,3.3319,0;-.1833,-1.7223,0;1.7697,.7476,0;-6.8453,-11.7157,0;-7.6536,-11.1268,0;-7.5439,-11.8254,0;1.7572,2.7169,0;2.6227,2.216,0;-7.0647,-10.3186,0;-6.2565,-10.9074,0;-6.4759,-9.5104,0;-5.6676,-10.0992,0;-5.887,-8.7021,0;-5.0788,-9.291,0;-5.2982,-7.8939,0;-4.49,-8.4827,0;-4.7094,-7.0856,0;-3.9011,-7.6745,0;-4.1205,-6.2774,0;-3.3123,-6.8662,0;-3.5317,-5.4691,0;-2.7234,-6.058,0;-2.9428,-4.6609,0;-2.1346,-5.2497,0;-2.354,-3.8526,0;-1.5457,-4.4415,0;-1.7651,-3.0444,0;-.9569,-3.6332,0;-1.1763,-2.2361,0;-.368,-2.825,0;-1.6291,.9257,0;2.4413,3.7652,0;

Duplicates CHEMBL110095_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110095_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110095_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110095_t0.sdf

Formula	C₁₈H₃₀O₆
MW	342.43
InChIKey	BVJBQWPELQRMKG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	3.1803
PSA	93.06
MR	91.3556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.82605
PM7_Total_Energy_ev	-4388.29803
PM7_Electronic_Energy_ev	-31628.9243
PM7_Dipole_Debye	2.81376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.556
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	413.96
PM7_COSMO_Volue_cubic_ang	438.14
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	10.556
PM7_Energy_Gap_ev	9.654
PM7_Global_Hardness_ev	4.827
PM7_Global_Softness_ev	0.20716801325875284
PM7_Chemical_Potential_ev	-5.729
PM7_Electronigativity_ev	5.729
PM7_Back_Donation_Energy_ev	-1.20675
PM7_Electrophilicity_ev	3.3997763621296873
OPENEYE_Name	dodecyl (5~{R})-2-hydroxy-5-(hydroxymethyl)-4-oxo-furan-3-carboxylate
SMILES	C1(=C(OC(C1=O)CO)O)C(=O)OCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCOC(=O)C1=C(O)O[C@@H](C1=O)CO
InChI	1/C18H30O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-17(21)15-16(20)14(13-19)24-18(15)22/h14,19,22H,2-13H2,1H3
InChI_3D	1S/C18H30O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-17(21)15-16(20)14(13-19)24-18(15)22/h14,19,22H,2-13H2,1H3/t14-/m1/s1
AuxInfo	1/0/N:6,8,9,10,11,12,13,14,15,16,17,18,7,5,1,3,4,2,23,19,20,22,24,21/rA:54cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s3;;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;d3;d4;s2s5;s2;s7;s4s18;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-7.2495,-11.4213,0;2.1899,2.4664,0;-6.6606,-10.613,0;-6.0718,-9.8048,0;-5.4829,-8.9965,0;-4.8941,-8.1883,0;-4.3052,-7.38,0;-3.7164,-6.5718,0;-3.1275,-5.7635,0;-2.5387,-4.9553,0;-1.9498,-4.1471,0;-1.361,-3.3388,0;-.7722,-2.5306,0;1.5883,-.8097,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.2577,1.2604,0;2.6908,3.3319,0;-.1833,-1.7223,0;1.7697,.7476,0;-6.8453,-11.7157,0;-7.6536,-11.1268,0;-7.5439,-11.8254,0;1.7572,2.7169,0;2.6227,2.216,0;-7.0647,-10.3186,0;-6.2565,-10.9074,0;-6.4759,-9.5104,0;-5.6676,-10.0992,0;-5.887,-8.7021,0;-5.0788,-9.291,0;-5.2982,-7.8939,0;-4.49,-8.4827,0;-4.7094,-7.0856,0;-3.9011,-7.6745,0;-4.1205,-6.2774,0;-3.3123,-6.8662,0;-3.5317,-5.4691,0;-2.7234,-6.058,0;-2.9428,-4.6609,0;-2.1346,-5.2497,0;-2.354,-3.8526,0;-1.5457,-4.4415,0;-1.7651,-3.0444,0;-.9569,-3.6332,0;-1.1763,-2.2361,0;-.368,-2.825,0;-1.6291,.9257,0;2.4413,3.7652,0;
Duplicates	CHEMBL110095_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110095_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110095_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110095_t0.sdf