CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08323_t1 (7910)

Formula C₁₆H₂₈N₂O₃

MW 296.41

InChIKey CGHHSVBRBFFEKU-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 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.2934

PSA 78.43

MR 87.9282

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.27325

PM7_Total_Energy_ev -3603.3727

PM7_Electronic_Energy_ev -24868.82901

PM7_Dipole_Debye 2.52879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev 0.176

PM7_COSMO_Area_square_ang 374.05

PM7_COSMO_Volue_cubic_ang 387.55

PM7_Electron_Affinity_ev -0.176

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 9.912

PM7_Global_Hardness_ev 4.956

PM7_Global_Softness_ev 0.20177562550443906

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -1.239

PM7_Electrophilicity_ev 2.3051251008878126

OPENEYE_Name (~{Z})-3-hydroxy-~{N}-[(3~{S})-2-oxopyrrolidin-3-yl]dodec-2-enamide

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

Canonical_SMILES CCCCCCCCC/C(=C/C(=O)N[C@H]1CCNC1=O)/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/h12,14,19H,2-11H2,1H3,(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/h12,14,19H,2-11H2,1H3,(H,17,21)(H,18,20)/b13-12-/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;;w2s3;s2;s7;s9;s10;s11;s12;s13;s14s15;s1s5;s3s6;d1;s2;d3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;/rC:-1.308,.9518,0;-2.3355,-3.9093,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-1.4026,-12.8609,0;-1.526,-3.3223,0;-2.2318,-4.904,0;-1.5062,-11.8662,0;-2.1282,-5.8986,0;-1.6099,-10.8716,0;-2.0245,-6.8932,0;-1.7136,-9.877,0;-1.9209,-7.8878,0;-1.8172,-8.8824,0;-.5007,1.5426,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-3.2487,-3.5018,0;-2.5428,-1.9201,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-.9053,-12.809,0;-1.8999,-12.9127,0;-1.3507,-13.3582,0;-1.0694,-3.526,0;-1.7345,-4.8521,0;-2.7291,-4.9558,0;-2.0035,-11.9181,0;-1.0089,-11.8144,0;-1.6309,-5.8467,0;-2.6255,-5.9504,0;-2.1072,-10.9235,0;-1.1126,-10.8198,0;-1.5272,-6.8414,0;-2.5218,-6.945,0;-2.2109,-9.9288,0;-1.2162,-9.8252,0;-1.4236,-7.836,0;-2.4182,-7.9396,0;-2.3145,-8.9342,0;-1.3199,-8.8306,0;-.5015,2.0426,0;-.3635,-1.9443,0;-3.3005,-3.0045,0;

Duplicates DB08323_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08323_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08323_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08323_t1.sdf

Formula	C₁₆H₂₈N₂O₃
MW	296.41
InChIKey	CGHHSVBRBFFEKU-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	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.2934
PSA	78.43
MR	87.9282
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.27325
PM7_Total_Energy_ev	-3603.3727
PM7_Electronic_Energy_ev	-24868.82901
PM7_Dipole_Debye	2.52879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	0.176
PM7_COSMO_Area_square_ang	374.05
PM7_COSMO_Volue_cubic_ang	387.55
PM7_Electron_Affinity_ev	-0.176
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	9.912
PM7_Global_Hardness_ev	4.956
PM7_Global_Softness_ev	0.20177562550443906
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-1.239
PM7_Electrophilicity_ev	2.3051251008878126
OPENEYE_Name	(~{Z})-3-hydroxy-~{N}-[(3~{S})-2-oxopyrrolidin-3-yl]dodec-2-enamide
SMILES	C1(=O)C(CCN1)NC(=O)C=C(CCCCCCCCC)O
Canonical_SMILES	CCCCCCCCC/C(=C/C(=O)N[C@H]1CCNC1=O)/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/h12,14,19H,2-11H2,1H3,(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/h12,14,19H,2-11H2,1H3,(H,17,21)(H,18,20)/b13-12-/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;;w2s3;s2;s7;s9;s10;s11;s12;s13;s14s15;s1s5;s3s6;d1;s2;d3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;/rC:-1.308,.9518,0;-2.3355,-3.9093,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-1.4026,-12.8609,0;-1.526,-3.3223,0;-2.2318,-4.904,0;-1.5062,-11.8662,0;-2.1282,-5.8986,0;-1.6099,-10.8716,0;-2.0245,-6.8932,0;-1.7136,-9.877,0;-1.9209,-7.8878,0;-1.8172,-8.8824,0;-.5007,1.5426,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-3.2487,-3.5018,0;-2.5428,-1.9201,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-.9053,-12.809,0;-1.8999,-12.9127,0;-1.3507,-13.3582,0;-1.0694,-3.526,0;-1.7345,-4.8521,0;-2.7291,-4.9558,0;-2.0035,-11.9181,0;-1.0089,-11.8144,0;-1.6309,-5.8467,0;-2.6255,-5.9504,0;-2.1072,-10.9235,0;-1.1126,-10.8198,0;-1.5272,-6.8414,0;-2.5218,-6.945,0;-2.2109,-9.9288,0;-1.2162,-9.8252,0;-1.4236,-7.836,0;-2.4182,-7.9396,0;-2.3145,-8.9342,0;-1.3199,-8.8306,0;-.5015,2.0426,0;-.3635,-1.9443,0;-3.3005,-3.0045,0;
Duplicates	DB08323_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08323_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08323_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08323_t1.sdf