CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111387_t0 (12400)

Formula C₂₄H₃₆O₆

MW 420.54

InChIKey NGUNKFRQCRSBAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 19

Unbranched_Chain 19

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 4.87

logP 4.8489

PSA 93.06

MR 118.776

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.4176

PM7_Total_Energy_ev -5204.96004

PM7_Electronic_Energy_ev -45483.93297

PM7_Dipole_Debye 1.11799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 457.63

PM7_COSMO_Volue_cubic_ang 566.31

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 3.1362611058320464

OPENEYE_Name [(9~{E},12~{E},15~{E})-octadeca-9,12,15-trienyl] (5~{R})-2-hydroxy-5-(hydroxymethyl)-4-oxo-furan-3-carboxylate

SMILES C1(=C(OC(C1=O)CO)O)C(=O)OCCCCCCCCC=CCC=CCC=CCC

Canonical_SMILES CC/C=C/C/C=C/C/C=C/CCCCCCCCOC(=O)C1=C(O)O[C@@H](C1=O)CO

InChI 1/C24H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23(27)21-22(26)20(19-25)30-24(21)28/h3-4,6-7,9-10,20,25,28H,2,5,8,11-19H2,1H3

InChI_3D 1S/C24H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23(27)21-22(26)20(19-25)30-24(21)28/h3-4,6-7,9-10,20,25,28H,2,5,8,11-19H2,1H3/b4-3+,7-6+,10-9+/t20-/m1/s1

AuxInfo 1/0/N:12,15,8,6,13,4,5,14,7,9,16,18,19,20,21,22,23,24,17,11,1,3,10,2,29,25,26,28,30,27/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;;w6;w7;s1;s3;;s4s6;s5s7;s8s12;s9;s11;s16;s18;s19;s20;s21;s22;s23;d3;d10;s2s11;s2;s17;s10s24;s4;s5;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;/rC:;-.3065,.9518,0;1.0015,0,0;-7.2495,-11.4213,0;-7.655,-10.5072,0;-8.4272,-13.0378,0;-6.4773,-8.8907,0;-8.0216,-13.9518,0;-5.4829,-8.9965,0;-.5888,-.8082,0;1.3133,.9518,0;-6.0328,-14.1635,0;-7.8383,-12.2295,0;-7.0662,-9.6989,0;-7.0272,-14.0577,0;-4.8941,-8.1883,0;2.1899,2.4664,0;-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;-6.7523,-11.4742,0;-8.1522,-10.4543,0;-8.9243,-12.9848,0;-6.6801,-8.4337,0;-8.316,-14.356,0;-5.2802,-9.4536,0;1.7697,.7476,0;-5.9799,-13.6663,0;-6.0858,-14.6607,0;-5.5357,-14.2164,0;-8.2424,-11.9351,0;-7.4342,-12.5239,0;-7.4703,-9.4045,0;-6.662,-9.9934,0;-6.9743,-13.5605,0;-7.0801,-14.5549,0;-5.2982,-7.8939,0;-4.49,-8.4827,0;1.7572,2.7169,0;2.6227,2.216,0;-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 CHEMBL111387_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111387_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111387_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111387_t0.sdf

Formula	C₂₄H₃₆O₆
MW	420.54
InChIKey	NGUNKFRQCRSBAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	19
Unbranched_Chain	19
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	4.87
logP	4.8489
PSA	93.06
MR	118.776
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.4176
PM7_Total_Energy_ev	-5204.96004
PM7_Electronic_Energy_ev	-45483.93297
PM7_Dipole_Debye	1.11799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	457.63
PM7_COSMO_Volue_cubic_ang	566.31
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	3.1362611058320464
OPENEYE_Name	[(9~{E},12~{E},15~{E})-octadeca-9,12,15-trienyl] (5~{R})-2-hydroxy-5-(hydroxymethyl)-4-oxo-furan-3-carboxylate
SMILES	C1(=C(OC(C1=O)CO)O)C(=O)OCCCCCCCCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=C/C/C=C/C/C=C/CCCCCCCCOC(=O)C1=C(O)O[C@@H](C1=O)CO
InChI	1/C24H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23(27)21-22(26)20(19-25)30-24(21)28/h3-4,6-7,9-10,20,25,28H,2,5,8,11-19H2,1H3
InChI_3D	1S/C24H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23(27)21-22(26)20(19-25)30-24(21)28/h3-4,6-7,9-10,20,25,28H,2,5,8,11-19H2,1H3/b4-3+,7-6+,10-9+/t20-/m1/s1
AuxInfo	1/0/N:12,15,8,6,13,4,5,14,7,9,16,18,19,20,21,22,23,24,17,11,1,3,10,2,29,25,26,28,30,27/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;;w6;w7;s1;s3;;s4s6;s5s7;s8s12;s9;s11;s16;s18;s19;s20;s21;s22;s23;d3;d10;s2s11;s2;s17;s10s24;s4;s5;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;/rC:;-.3065,.9518,0;1.0015,0,0;-7.2495,-11.4213,0;-7.655,-10.5072,0;-8.4272,-13.0378,0;-6.4773,-8.8907,0;-8.0216,-13.9518,0;-5.4829,-8.9965,0;-.5888,-.8082,0;1.3133,.9518,0;-6.0328,-14.1635,0;-7.8383,-12.2295,0;-7.0662,-9.6989,0;-7.0272,-14.0577,0;-4.8941,-8.1883,0;2.1899,2.4664,0;-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;-6.7523,-11.4742,0;-8.1522,-10.4543,0;-8.9243,-12.9848,0;-6.6801,-8.4337,0;-8.316,-14.356,0;-5.2802,-9.4536,0;1.7697,.7476,0;-5.9799,-13.6663,0;-6.0858,-14.6607,0;-5.5357,-14.2164,0;-8.2424,-11.9351,0;-7.4342,-12.5239,0;-7.4703,-9.4045,0;-6.662,-9.9934,0;-6.9743,-13.5605,0;-7.0801,-14.5549,0;-5.2982,-7.8939,0;-4.49,-8.4827,0;1.7572,2.7169,0;2.6227,2.216,0;-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	CHEMBL111387_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111387_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111387_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111387_t0.sdf