CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08323_t0 (7909)

Formula C₁₆H₂₈N₂O₃

MW 296.41

InChIKey VEYZCVBECUYIJZ-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 2.8107

PSA 75.27

MR 87.0304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.85919

PM7_Total_Energy_ev -3603.45966

PM7_Electronic_Energy_ev -25131.08362

PM7_Dipole_Debye 2.89087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.084

PM7_LUMO_Energy_ev 0.348

PM7_COSMO_Area_square_ang 372.04

PM7_COSMO_Volue_cubic_ang 391.43

PM7_Electron_Affinity_ev -0.348

PM7_Ionization_Energy_ev 10.084

PM7_Energy_Gap_ev 10.432

PM7_Global_Hardness_ev 5.216

PM7_Global_Softness_ev 0.19171779141104295

PM7_Chemical_Potential_ev -4.868

PM7_Electronigativity_ev 4.868

PM7_Back_Donation_Energy_ev -1.304

PM7_Electrophilicity_ev 2.2716088957055214

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

SMILES C1(=O)C(CCN1)NC(=O)CC(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O

InChI 1/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/f/h17-18H

InChI_3D 1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1

AuxInfo 1/1/N:7,10,12,14,16,15,13,11,9,4,5,8,2,6,3,1,17,18,20,21,19/F:m/rA:49cCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s2s3;s2;s7;s9;s10;s11;s12;s13;s14s15;s1s5;s3s6;d1;d2;d3;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;s18;/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;-.5007,1.5426,0;-1.98,-.2062,0;-2.2592,1.2604,0;-4.9155,-.8248,0;-1.6229,-1.901,0;.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;-.5015,2.0426,0;-2.3139,.166,0;

Duplicates DB08323_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08323_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08323_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08323_t0.sdf

Formula	C₁₆H₂₈N₂O₃
MW	296.41
InChIKey	VEYZCVBECUYIJZ-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	2.8107
PSA	75.27
MR	87.0304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.85919
PM7_Total_Energy_ev	-3603.45966
PM7_Electronic_Energy_ev	-25131.08362
PM7_Dipole_Debye	2.89087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.084
PM7_LUMO_Energy_ev	0.348
PM7_COSMO_Area_square_ang	372.04
PM7_COSMO_Volue_cubic_ang	391.43
PM7_Electron_Affinity_ev	-0.348
PM7_Ionization_Energy_ev	10.084
PM7_Energy_Gap_ev	10.432
PM7_Global_Hardness_ev	5.216
PM7_Global_Softness_ev	0.19171779141104295
PM7_Chemical_Potential_ev	-4.868
PM7_Electronigativity_ev	4.868
PM7_Back_Donation_Energy_ev	-1.304
PM7_Electrophilicity_ev	2.2716088957055214
OPENEYE_Name	3-oxo-~{N}-[(3~{S})-2-oxopyrrolidin-3-yl]dodecanamide
SMILES	C1(=O)C(CCN1)NC(=O)CC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O
InChI	1/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/f/h17-18H
InChI_3D	1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1
AuxInfo	1/1/N:7,10,12,14,16,15,13,11,9,4,5,8,2,6,3,1,17,18,20,21,19/F:m/rA:49cCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s2s3;s2;s7;s9;s10;s11;s12;s13;s14s15;s1s5;s3s6;d1;d2;d3;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;s18;/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;-.5007,1.5426,0;-1.98,-.2062,0;-2.2592,1.2604,0;-4.9155,-.8248,0;-1.6229,-1.901,0;.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;-.5015,2.0426,0;-2.3139,.166,0;
Duplicates	DB08323_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08323_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08323_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08323_t0.sdf