CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110983_t1 (11896)

Formula C₂₆H₄₃NO₈

MW 497.63

InChIKey IIPADWVWRZBWKO-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 27

Unbranched_Chain 18

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 5.79

logP 6.1044

PSA 138.46

MR 135.496

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.19717

PM7_Total_Energy_ev -6323.02413

PM7_Electronic_Energy_ev -50548.71273

PM7_Dipole_Debye 3.55716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 597.54

PM7_COSMO_Volue_cubic_ang 632.7

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 2.414515255792613

OPENEYE_Name 16-(allyloxycarbonylamino)hexadecyl 2,4-dihydroxy-5-(hydroxymethyl)furan-3-carboxylate

SMILES c1(c(oc(c1O)CO)O)C(=O)OCCCCCCCCCCCCCCCCNC(=O)OCC=C

Canonical_SMILES C=CCOC(=O)NCCCCCCCCCCCCCCCCOC(=O)c1c(O)oc(c1O)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/h2,28-29,31H,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/h2,28-29,31H,1,3-20H2,(H,27,32)

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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s1;;d3;s5;s8;;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s7s25;s3;d6;d7;s2s8;s2;s10;s6s26;s7s9;s4;s4;s5;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;s28;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;2.2648,1.2595,0;-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;3.2163,1.5672,0;-.1833,-1.7223,0;-11.7769,-16.1649,0;-14.6684,-14.9862,0;-13.8768,-14.635,0;-14.0601,-16.3574,0;-12.7184,-15.5619,0;-12.8242,-16.5563,0;2.1109,1.7352,0;2.4186,.7837,0;-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;2.0856,-.7581,0;-1.6291,.9257,0;3.3209,2.0561,0;

Duplicates CHEMBL110983_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110983_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110983_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110983_t1.sdf

Formula	C₂₆H₄₃NO₈
MW	497.63
InChIKey	IIPADWVWRZBWKO-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	27
Unbranched_Chain	18
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	5.79
logP	6.1044
PSA	138.46
MR	135.496
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.19717
PM7_Total_Energy_ev	-6323.02413
PM7_Electronic_Energy_ev	-50548.71273
PM7_Dipole_Debye	3.55716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	597.54
PM7_COSMO_Volue_cubic_ang	632.7
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	2.414515255792613
OPENEYE_Name	16-(allyloxycarbonylamino)hexadecyl 2,4-dihydroxy-5-(hydroxymethyl)furan-3-carboxylate
SMILES	c1(c(oc(c1O)CO)O)C(=O)OCCCCCCCCCCCCCCCCNC(=O)OCC=C
Canonical_SMILES	C=CCOC(=O)NCCCCCCCCCCCCCCCCOC(=O)c1c(O)oc(c1O)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/h2,28-29,31H,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/h2,28-29,31H,1,3-20H2,(H,27,32)
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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s1;;d3;s5;s8;;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s7s25;s3;d6;d7;s2s8;s2;s10;s6s26;s7s9;s4;s4;s5;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;s28;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;2.2648,1.2595,0;-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;3.2163,1.5672,0;-.1833,-1.7223,0;-11.7769,-16.1649,0;-14.6684,-14.9862,0;-13.8768,-14.635,0;-14.0601,-16.3574,0;-12.7184,-15.5619,0;-12.8242,-16.5563,0;2.1109,1.7352,0;2.4186,.7837,0;-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;2.0856,-.7581,0;-1.6291,.9257,0;3.3209,2.0561,0;
Duplicates	CHEMBL110983_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110983_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110983_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110983_t1.sdf