CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12642 (10418)

Formula C₂₆H₄₃NO₇

MW 481.63

InChIKey FYJLDICZGDFWKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 77

Rotat_Bonds 23

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 6.47

logP 5.5378

PSA 95.28

MR 132.194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.68234

PM7_Total_Energy_ev -6027.63838

PM7_Electronic_Energy_ev -48659.99321

PM7_Dipole_Debye 3.15449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 586.36

PM7_COSMO_Volue_cubic_ang 632.66

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -4.7245

PM7_Electronigativity_ev 4.7245

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 2.528707403421321

OPENEYE_Name [2-[(2-ethoxy-2-oxo-ethyl)-methyl-amino]-2-oxo-ethyl] 5-tetradecoxyfuran-2-carboxylate

SMILES c1cc(oc1C(=O)OCC(=O)N(C)CC(=O)OCC)OCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCOc1ccc(o1)C(=O)OCC(=O)N(CC(=O)OCC)C

InChI 1/C26H43NO7/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-32-25-18-17-22(34-25)26(30)33-21-23(28)27(3)20-24(29)31-5-2/h17-18H,4-16,19-21H2,1-3H3

InChI_3D 1S/C26H43NO7/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-32-25-18-17-22(34-25)26(30)33-21-23(28)27(3)20-24(29)31-5-2/h17-18H,4-16,19-21H2,1-3H3

AuxInfo 1/0/N:8,9,10,13,25,14,15,16,17,18,19,20,21,22,23,24,1,2,26,12,11,3,6,7,4,5,27,29,30,28,34,32,33,31/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;;;;;s6;s7;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s9;s24;s6s10s12;d5;d6;d7;s3s4;s4s26;s5s11;s7s25;s1;s2;s8;s8;s8;s9;s9;s9;s10;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;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-3.3684,2.8557,0;-5.479,4.4511,0;5.1947,14.9495,0;-7.5897,6.0464,0;-2.8338,4.5032,0;-2.4172,2.5471,0;-4.5279,4.1424,0;4.9855,13.9716,0;4.7762,12.9937,0;4.5669,12.0159,0;4.3576,11.038,0;4.1483,10.0602,0;3.939,9.0823,0;3.7298,8.1045,0;3.5205,7.1266,0;3.3112,6.1488,0;3.1019,5.1709,0;2.8926,4.193,0;2.6834,3.2152,0;-6.6385,5.7377,0;2.4741,2.2373,0;-3.5767,3.8338,0;-2.0006,.591,0;-4.1112,2.1863,0;-6.2219,3.7816,0;.5008,1.5426,0;2.2648,1.2595,0;-1.466,2.2385,0;-5.6874,5.4291,0;-.2944,-.4041,0;1.2949,-.4049,0;5.6837,14.8448,0;4.7058,15.0541,0;5.2994,15.4384,0;-7.4354,6.522,0;-7.744,5.5708,0;-8.0653,6.2007,0;-2.4991,4.1318,0;-3.1685,4.8747,0;-2.4624,4.838,0;-2.5715,2.0715,0;-2.2629,3.0227,0;-4.6822,3.6668,0;-4.3736,4.618,0;4.4965,14.0762,0;5.4744,13.867,0;4.2872,13.0984,0;5.2651,12.8891,0;5.0558,11.9113,0;4.078,12.1205,0;4.8465,10.9334,0;3.8687,11.1427,0;4.6373,9.9555,0;3.6594,10.1648,0;4.428,8.9777,0;3.4501,9.187,0;4.2187,7.9998,0;3.2408,8.2091,0;4.0094,7.022,0;3.0316,7.2313,0;3.8001,6.0441,0;2.8223,6.2534,0;3.5908,5.0663,0;2.613,5.2755,0;3.3816,4.0884,0;2.4037,4.2977,0;3.1723,3.1106,0;2.1944,3.3198,0;-6.7929,5.2621,0;-6.4842,6.2133,0;2.963,2.1327,0;1.9851,2.342,0;

Duplicates DB12642

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12642.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12642.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12642.sdf

Formula	C₂₆H₄₃NO₇
MW	481.63
InChIKey	FYJLDICZGDFWKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	77
Rotat_Bonds	23
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	6.47
logP	5.5378
PSA	95.28
MR	132.194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.68234
PM7_Total_Energy_ev	-6027.63838
PM7_Electronic_Energy_ev	-48659.99321
PM7_Dipole_Debye	3.15449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	586.36
PM7_COSMO_Volue_cubic_ang	632.66
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-4.7245
PM7_Electronigativity_ev	4.7245
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	2.528707403421321
OPENEYE_Name	[2-[(2-ethoxy-2-oxo-ethyl)-methyl-amino]-2-oxo-ethyl] 5-tetradecoxyfuran-2-carboxylate
SMILES	c1cc(oc1C(=O)OCC(=O)N(C)CC(=O)OCC)OCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCOc1ccc(o1)C(=O)OCC(=O)N(CC(=O)OCC)C
InChI	1/C26H43NO7/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-32-25-18-17-22(34-25)26(30)33-21-23(28)27(3)20-24(29)31-5-2/h17-18H,4-16,19-21H2,1-3H3
InChI_3D	1S/C26H43NO7/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-32-25-18-17-22(34-25)26(30)33-21-23(28)27(3)20-24(29)31-5-2/h17-18H,4-16,19-21H2,1-3H3
AuxInfo	1/0/N:8,9,10,13,25,14,15,16,17,18,19,20,21,22,23,24,1,2,26,12,11,3,6,7,4,5,27,29,30,28,34,32,33,31/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;;;;;s6;s7;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s9;s24;s6s10s12;d5;d6;d7;s3s4;s4s26;s5s11;s7s25;s1;s2;s8;s8;s8;s9;s9;s9;s10;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;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-3.3684,2.8557,0;-5.479,4.4511,0;5.1947,14.9495,0;-7.5897,6.0464,0;-2.8338,4.5032,0;-2.4172,2.5471,0;-4.5279,4.1424,0;4.9855,13.9716,0;4.7762,12.9937,0;4.5669,12.0159,0;4.3576,11.038,0;4.1483,10.0602,0;3.939,9.0823,0;3.7298,8.1045,0;3.5205,7.1266,0;3.3112,6.1488,0;3.1019,5.1709,0;2.8926,4.193,0;2.6834,3.2152,0;-6.6385,5.7377,0;2.4741,2.2373,0;-3.5767,3.8338,0;-2.0006,.591,0;-4.1112,2.1863,0;-6.2219,3.7816,0;.5008,1.5426,0;2.2648,1.2595,0;-1.466,2.2385,0;-5.6874,5.4291,0;-.2944,-.4041,0;1.2949,-.4049,0;5.6837,14.8448,0;4.7058,15.0541,0;5.2994,15.4384,0;-7.4354,6.522,0;-7.744,5.5708,0;-8.0653,6.2007,0;-2.4991,4.1318,0;-3.1685,4.8747,0;-2.4624,4.838,0;-2.5715,2.0715,0;-2.2629,3.0227,0;-4.6822,3.6668,0;-4.3736,4.618,0;4.4965,14.0762,0;5.4744,13.867,0;4.2872,13.0984,0;5.2651,12.8891,0;5.0558,11.9113,0;4.078,12.1205,0;4.8465,10.9334,0;3.8687,11.1427,0;4.6373,9.9555,0;3.6594,10.1648,0;4.428,8.9777,0;3.4501,9.187,0;4.2187,7.9998,0;3.2408,8.2091,0;4.0094,7.022,0;3.0316,7.2313,0;3.8001,6.0441,0;2.8223,6.2534,0;3.5908,5.0663,0;2.613,5.2755,0;3.3816,4.0884,0;2.4037,4.2977,0;3.1723,3.1106,0;2.1944,3.3198,0;-6.7929,5.2621,0;-6.4842,6.2133,0;2.963,2.1327,0;1.9851,2.342,0;
Duplicates	DB12642
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12642.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12642.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12642.sdf