CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110983_t0 (11895)

Formula C₂₆H₄₃NO₈

MW 497.63

InChIKey YEIGRGPPDOBAOL-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 78

Rotat_Bonds 26

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 6.01

logP 5.0239

PSA 131.39

MR 133.813

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.1657

PM7_Total_Energy_ev -6323.3182

PM7_Electronic_Energy_ev -50530.24042

PM7_Dipole_Debye 2.43902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.779

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 598.25

PM7_COSMO_Volue_cubic_ang 641.44

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 9.779

PM7_Energy_Gap_ev 8.876

PM7_Global_Hardness_ev 4.438

PM7_Global_Softness_ev 0.22532672374943669

PM7_Chemical_Potential_ev -5.341

PM7_Electronigativity_ev 5.341

PM7_Back_Donation_Energy_ev -1.1095

PM7_Electrophilicity_ev 3.213866719242902

OPENEYE_Name 16-(allyloxycarbonylamino)hexadecyl (5~{R})-2-hydroxy-5-(hydroxymethyl)-4-oxo-furan-3-carboxylate

SMILES C1(=C(OC(C1=O)CO)O)C(=O)OCCCCCCCCCCCCCCCCNC(=O)OCC=C

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

InChI 1/C26H43NO8/c1-2-18-34-26(32)27-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-33-24(30)22-23(29)21(20-28)35-25(22)31/h2,21,28,31H,1,3-20H2,(H,27,32)/f/h27H

InChI_3D 1S/C26H43NO8/c1-2-18-34-26(32)27-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-33-24(30)22-23(29)21(20-28)35-25(22)31/h2,21,28,31H,1,3-20H2,(H,27,32)/t21-/m1/s1

AuxInfo 1/1/N:4,5,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,9,26,10,8,1,3,6,2,7,27,33,28,29,32,30,34,35,31/F:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s1;;s3;s5;s8;;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s7s25;d3;d6;d7;s2s8;s2;s10;s6s26;s7s9;s4;s4;s5;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;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;/rC:;-.3065,.9518,0;1.0015,0,0;-14.1712,-15.0392,0;-13.7657,-15.9532,0;-.5888,-.8082,0;-11.1881,-15.3567,0;1.3133,.9518,0;-12.7713,-16.0591,0;2.1899,2.4664,0;-5.4829,-8.9965,0;-4.8941,-8.1883,0;-6.0718,-9.8048,0;-4.3052,-7.38,0;-6.6606,-10.613,0;-3.7164,-6.5718,0;-7.2495,-11.4213,0;-3.1275,-5.7635,0;-7.8383,-12.2295,0;-2.5387,-4.9553,0;-8.4272,-13.0378,0;-1.9498,-4.1471,0;-9.016,-13.846,0;-1.361,-3.3388,0;-9.6048,-14.6542,0;-.7722,-2.5306,0;-10.1937,-15.4625,0;1.5883,-.8097,0;-1.5832,-.7024,0;-11.5936,-14.4426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.6908,3.3319,0;-.1833,-1.7223,0;-11.7769,-16.1649,0;-14.6684,-14.9862,0;-13.8768,-14.635,0;-14.0601,-16.3574,0;1.7697,.7476,0;-12.7184,-15.5619,0;-12.8242,-16.5563,0;1.7572,2.7169,0;2.6227,2.216,0;-5.0788,-9.291,0;-5.887,-8.7021,0;-5.2982,-7.8939,0;-4.49,-8.4827,0;-5.6676,-10.0992,0;-6.4759,-9.5104,0;-4.7094,-7.0856,0;-3.9011,-7.6745,0;-6.2565,-10.9074,0;-7.0647,-10.3186,0;-4.1205,-6.2774,0;-3.3123,-6.8662,0;-6.8453,-11.7157,0;-7.6536,-11.1268,0;-3.5317,-5.4691,0;-2.7234,-6.058,0;-7.4342,-12.5239,0;-8.2424,-11.9351,0;-2.9428,-4.6609,0;-2.1346,-5.2497,0;-8.023,-13.3322,0;-8.8313,-12.7433,0;-2.354,-3.8526,0;-1.5457,-4.4415,0;-8.6119,-14.1404,0;-9.4201,-13.5516,0;-1.7651,-3.0444,0;-.9569,-3.6332,0;-9.2007,-14.9487,0;-10.009,-14.3598,0;-1.1763,-2.2361,0;-.368,-2.825,0;-9.9909,-15.9195,0;-1.6291,.9257,0;2.4413,3.7652,0;

Duplicates CHEMBL110983_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110983_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110983_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110983_t0.sdf

Formula	C₂₆H₄₃NO₈
MW	497.63
InChIKey	YEIGRGPPDOBAOL-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	78
Rotat_Bonds	26
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	6.01
logP	5.0239
PSA	131.39
MR	133.813
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.1657
PM7_Total_Energy_ev	-6323.3182
PM7_Electronic_Energy_ev	-50530.24042
PM7_Dipole_Debye	2.43902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.779
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	598.25
PM7_COSMO_Volue_cubic_ang	641.44
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	9.779
PM7_Energy_Gap_ev	8.876
PM7_Global_Hardness_ev	4.438
PM7_Global_Softness_ev	0.22532672374943669
PM7_Chemical_Potential_ev	-5.341
PM7_Electronigativity_ev	5.341
PM7_Back_Donation_Energy_ev	-1.1095
PM7_Electrophilicity_ev	3.213866719242902
OPENEYE_Name	16-(allyloxycarbonylamino)hexadecyl (5~{R})-2-hydroxy-5-(hydroxymethyl)-4-oxo-furan-3-carboxylate
SMILES	C1(=C(OC(C1=O)CO)O)C(=O)OCCCCCCCCCCCCCCCCNC(=O)OCC=C
Canonical_SMILES	C=CCOC(=O)NCCCCCCCCCCCCCCCCOC(=O)C1=C(O)O[C@@H](C1=O)CO
InChI	1/C26H43NO8/c1-2-18-34-26(32)27-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-33-24(30)22-23(29)21(20-28)35-25(22)31/h2,21,28,31H,1,3-20H2,(H,27,32)/f/h27H
InChI_3D	1S/C26H43NO8/c1-2-18-34-26(32)27-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-33-24(30)22-23(29)21(20-28)35-25(22)31/h2,21,28,31H,1,3-20H2,(H,27,32)/t21-/m1/s1
AuxInfo	1/1/N:4,5,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,9,26,10,8,1,3,6,2,7,27,33,28,29,32,30,34,35,31/F:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s1;;s3;s5;s8;;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s7s25;d3;d6;d7;s2s8;s2;s10;s6s26;s7s9;s4;s4;s5;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;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;/rC:;-.3065,.9518,0;1.0015,0,0;-14.1712,-15.0392,0;-13.7657,-15.9532,0;-.5888,-.8082,0;-11.1881,-15.3567,0;1.3133,.9518,0;-12.7713,-16.0591,0;2.1899,2.4664,0;-5.4829,-8.9965,0;-4.8941,-8.1883,0;-6.0718,-9.8048,0;-4.3052,-7.38,0;-6.6606,-10.613,0;-3.7164,-6.5718,0;-7.2495,-11.4213,0;-3.1275,-5.7635,0;-7.8383,-12.2295,0;-2.5387,-4.9553,0;-8.4272,-13.0378,0;-1.9498,-4.1471,0;-9.016,-13.846,0;-1.361,-3.3388,0;-9.6048,-14.6542,0;-.7722,-2.5306,0;-10.1937,-15.4625,0;1.5883,-.8097,0;-1.5832,-.7024,0;-11.5936,-14.4426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.6908,3.3319,0;-.1833,-1.7223,0;-11.7769,-16.1649,0;-14.6684,-14.9862,0;-13.8768,-14.635,0;-14.0601,-16.3574,0;1.7697,.7476,0;-12.7184,-15.5619,0;-12.8242,-16.5563,0;1.7572,2.7169,0;2.6227,2.216,0;-5.0788,-9.291,0;-5.887,-8.7021,0;-5.2982,-7.8939,0;-4.49,-8.4827,0;-5.6676,-10.0992,0;-6.4759,-9.5104,0;-4.7094,-7.0856,0;-3.9011,-7.6745,0;-6.2565,-10.9074,0;-7.0647,-10.3186,0;-4.1205,-6.2774,0;-3.3123,-6.8662,0;-6.8453,-11.7157,0;-7.6536,-11.1268,0;-3.5317,-5.4691,0;-2.7234,-6.058,0;-7.4342,-12.5239,0;-8.2424,-11.9351,0;-2.9428,-4.6609,0;-2.1346,-5.2497,0;-8.023,-13.3322,0;-8.8313,-12.7433,0;-2.354,-3.8526,0;-1.5457,-4.4415,0;-8.6119,-14.1404,0;-9.4201,-13.5516,0;-1.7651,-3.0444,0;-.9569,-3.6332,0;-9.2007,-14.9487,0;-10.009,-14.3598,0;-1.1763,-2.2361,0;-.368,-2.825,0;-9.9909,-15.9195,0;-1.6291,.9257,0;2.4413,3.7652,0;
Duplicates	CHEMBL110983_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110983_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110983_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110983_t0.sdf