CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08324_t0 (7911)

Formula C₁₆H₂₇NO₄

MW 297.39

InChIKey PHSRRHGYXQCRPU-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 2.9089

PSA 72.47

MR 81.3987

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.60224

PM7_Total_Energy_ev -3698.66537

PM7_Electronic_Energy_ev -25266.75226

PM7_Dipole_Debye 2.77208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.39

PM7_LUMO_Energy_ev 0.173

PM7_COSMO_Area_square_ang 368.77

PM7_COSMO_Volue_cubic_ang 388.56

PM7_Electron_Affinity_ev -0.173

PM7_Ionization_Energy_ev 10.39

PM7_Energy_Gap_ev 10.563

PM7_Global_Hardness_ev 5.2815

PM7_Global_Softness_ev 0.18934014957871817

PM7_Chemical_Potential_ev -5.1085

PM7_Electronigativity_ev 5.1085

PM7_Back_Donation_Energy_ev -1.320375

PM7_Electrophilicity_ev 2.4705833806683706

OPENEYE_Name 3-oxo-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]dodecanamide

SMILES C1(=O)C(CCO1)NC(=O)CC(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O

InChI 1/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1

AuxInfo 1/1/N:7,10,12,14,16,15,13,11,9,4,5,8,2,6,3,1,17,19,20,18,21/F:m/rA:48cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s2s3;s2;s7;s9;s10;s11;s12;s13;s14s15;s3s6;d1;d2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-1.308,.9518,0;-4.2477,-1.5691,0;-2.2907,-1.1567,0;;.3118,.9518,0;-1.0015,0,0;1.7845,-5.6449,0;-3.2692,-1.3629,0;-4.5584,-2.5196,0;.834,-5.3342,0;-4.8691,-3.4701,0;-.1165,-5.0235,0;-3.9186,-3.7808,0;-1.067,-4.7129,0;-2.968,-4.0915,0;-2.0175,-4.4022,0;-1.98,-.2062,0;-2.2592,1.2604,0;-4.9155,-.8248,0;-1.6229,-1.901,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-.9497,-.4973,0;1.9399,-5.1697,0;1.6292,-6.1202,0;2.2598,-5.8002,0;-3.3723,-.8737,0;-3.1661,-1.8522,0;-4.0831,-2.675,0;-5.0336,-2.3643,0;.6787,-5.8095,0;.9894,-4.859,0;-5.0244,-3.9454,0;-5.3443,-3.3148,0;-.2718,-5.4988,0;.0388,-4.5483,0;-3.7632,-3.3056,0;-4.0739,-4.2561,0;-1.2224,-5.1881,0;-.9117,-4.2376,0;-2.8127,-3.6162,0;-3.1234,-4.5668,0;-2.1729,-4.8774,0;-1.8622,-3.9269,0;-2.3139,.166,0;

Duplicates DB08324_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08324_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08324_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08324_t0.sdf

Formula	C₁₆H₂₇NO₄
MW	297.39
InChIKey	PHSRRHGYXQCRPU-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	2.9089
PSA	72.47
MR	81.3987
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.60224
PM7_Total_Energy_ev	-3698.66537
PM7_Electronic_Energy_ev	-25266.75226
PM7_Dipole_Debye	2.77208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.39
PM7_LUMO_Energy_ev	0.173
PM7_COSMO_Area_square_ang	368.77
PM7_COSMO_Volue_cubic_ang	388.56
PM7_Electron_Affinity_ev	-0.173
PM7_Ionization_Energy_ev	10.39
PM7_Energy_Gap_ev	10.563
PM7_Global_Hardness_ev	5.2815
PM7_Global_Softness_ev	0.18934014957871817
PM7_Chemical_Potential_ev	-5.1085
PM7_Electronigativity_ev	5.1085
PM7_Back_Donation_Energy_ev	-1.320375
PM7_Electrophilicity_ev	2.4705833806683706
OPENEYE_Name	3-oxo-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]dodecanamide
SMILES	C1(=O)C(CCO1)NC(=O)CC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChI	1/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1
AuxInfo	1/1/N:7,10,12,14,16,15,13,11,9,4,5,8,2,6,3,1,17,19,20,18,21/F:m/rA:48cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s2s3;s2;s7;s9;s10;s11;s12;s13;s14s15;s3s6;d1;d2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-1.308,.9518,0;-4.2477,-1.5691,0;-2.2907,-1.1567,0;;.3118,.9518,0;-1.0015,0,0;1.7845,-5.6449,0;-3.2692,-1.3629,0;-4.5584,-2.5196,0;.834,-5.3342,0;-4.8691,-3.4701,0;-.1165,-5.0235,0;-3.9186,-3.7808,0;-1.067,-4.7129,0;-2.968,-4.0915,0;-2.0175,-4.4022,0;-1.98,-.2062,0;-2.2592,1.2604,0;-4.9155,-.8248,0;-1.6229,-1.901,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-.9497,-.4973,0;1.9399,-5.1697,0;1.6292,-6.1202,0;2.2598,-5.8002,0;-3.3723,-.8737,0;-3.1661,-1.8522,0;-4.0831,-2.675,0;-5.0336,-2.3643,0;.6787,-5.8095,0;.9894,-4.859,0;-5.0244,-3.9454,0;-5.3443,-3.3148,0;-.2718,-5.4988,0;.0388,-4.5483,0;-3.7632,-3.3056,0;-4.0739,-4.2561,0;-1.2224,-5.1881,0;-.9117,-4.2376,0;-2.8127,-3.6162,0;-3.1234,-4.5668,0;-2.1729,-4.8774,0;-1.8622,-3.9269,0;-2.3139,.166,0;
Duplicates	DB08324_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08324_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08324_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08324_t0.sdf