CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13087 (10846)

Formula C₁₆H₂₄N₂O₆

MW 340.38

InChIKey HZLAWYIBLZNRFZ-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP 0.5738

PSA 115.22

MR 92.3636

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.54281

PM7_Total_Energy_ev -4435.31716

PM7_Electronic_Energy_ev -31871.09417

PM7_Dipole_Debye 3.41779

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev 0.692

PM7_COSMO_Area_square_ang 365.17

PM7_COSMO_Volue_cubic_ang 408.65

PM7_Electron_Affinity_ev -0.692

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 10.227

PM7_Global_Hardness_ev 5.1135

PM7_Global_Softness_ev 0.1955607705094358

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -1.278375

PM7_Electrophilicity_ev 1.9115735064046153

OPENEYE_Name (2~{R})-1-[6-[(2~{R})-2-carboxypyrrolidin-1-yl]-6-oxo-hexanoyl]pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CCCN1C(=O)CCCCC(=O)N2CCCC2C(=O)O)O

Canonical_SMILES OC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O

InChI 1/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1

AuxInfo 1/1/N:15,16,5,6,7,8,13,14,9,10,11,12,3,4,1,2,17,18,21,22,19,23,20,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/gE:(1,2)/F:15,16,5,6,7,8,13,14,9,10,11,12,3,4,1,2,17,18,21,22,23,19,24,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/rA:48cCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s7;s2s8;s3;s4;s13;s14s15;s3s9s11;s4s10s12;d1;d2;d3;d4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s23;s24;/rC:2.9108,.2372,0;-6.2462,7.3413,0;.4993,2.5426,0;-3.8347,5.036,0;;-3.3354,7.5786,0;1.0015,0,0;-4.3369,7.5786,0;-.3065,.9518,0;-3.0289,6.6268,0;1.3133,.9518,0;-4.6487,6.6268,0;-.3675,3.0413,0;-2.9679,4.5373,0;-1.2343,3.54,0;-2.1011,4.0386,0;.5008,1.5426,0;-3.8362,6.036,0;3.7208,.8236,0;-7.0562,6.755,0;1.3645,3.0439,0;-4.6999,4.5347,0;3.0136,-.7575,0;-6.349,8.336,0;.0518,-.4973,0;-.4893,-.1031,0;-3.3872,8.0759,0;-2.8461,7.6817,0;1.4904,-.1047,0;.9488,-.4972,0;-4.8258,7.6833,0;-4.2842,8.0758,0;-.7634,.7487,0;-.5571,1.3845,0;-2.572,6.8299,0;-2.7783,6.1941,0;1.5638,1.3845,0;-4.8992,6.194,0;-.1182,3.4747,0;-.6169,2.6079,0;-3.2172,4.1039,0;-2.7185,4.9707,0;-.985,3.9733,0;-1.4836,3.1066,0;-2.3504,3.6052,0;-1.8518,4.472,0;3.47,-.9616,0;-6.8054,8.5402,0;

Duplicates DB13087

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13087.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13087.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13087.sdf

Formula	C₁₆H₂₄N₂O₆
MW	340.38
InChIKey	HZLAWYIBLZNRFZ-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	0.5738
PSA	115.22
MR	92.3636
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.54281
PM7_Total_Energy_ev	-4435.31716
PM7_Electronic_Energy_ev	-31871.09417
PM7_Dipole_Debye	3.41779
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	0.692
PM7_COSMO_Area_square_ang	365.17
PM7_COSMO_Volue_cubic_ang	408.65
PM7_Electron_Affinity_ev	-0.692
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	10.227
PM7_Global_Hardness_ev	5.1135
PM7_Global_Softness_ev	0.1955607705094358
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-1.278375
PM7_Electrophilicity_ev	1.9115735064046153
OPENEYE_Name	(2~{R})-1-[6-[(2~{R})-2-carboxypyrrolidin-1-yl]-6-oxo-hexanoyl]pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CCCN1C(=O)CCCCC(=O)N2CCCC2C(=O)O)O
Canonical_SMILES	OC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O
InChI	1/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1
AuxInfo	1/1/N:15,16,5,6,7,8,13,14,9,10,11,12,3,4,1,2,17,18,21,22,19,23,20,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/gE:(1,2)/F:15,16,5,6,7,8,13,14,9,10,11,12,3,4,1,2,17,18,21,22,23,19,24,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/rA:48cCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s7;s2s8;s3;s4;s13;s14s15;s3s9s11;s4s10s12;d1;d2;d3;d4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s23;s24;/rC:2.9108,.2372,0;-6.2462,7.3413,0;.4993,2.5426,0;-3.8347,5.036,0;;-3.3354,7.5786,0;1.0015,0,0;-4.3369,7.5786,0;-.3065,.9518,0;-3.0289,6.6268,0;1.3133,.9518,0;-4.6487,6.6268,0;-.3675,3.0413,0;-2.9679,4.5373,0;-1.2343,3.54,0;-2.1011,4.0386,0;.5008,1.5426,0;-3.8362,6.036,0;3.7208,.8236,0;-7.0562,6.755,0;1.3645,3.0439,0;-4.6999,4.5347,0;3.0136,-.7575,0;-6.349,8.336,0;.0518,-.4973,0;-.4893,-.1031,0;-3.3872,8.0759,0;-2.8461,7.6817,0;1.4904,-.1047,0;.9488,-.4972,0;-4.8258,7.6833,0;-4.2842,8.0758,0;-.7634,.7487,0;-.5571,1.3845,0;-2.572,6.8299,0;-2.7783,6.1941,0;1.5638,1.3845,0;-4.8992,6.194,0;-.1182,3.4747,0;-.6169,2.6079,0;-3.2172,4.1039,0;-2.7185,4.9707,0;-.985,3.9733,0;-1.4836,3.1066,0;-2.3504,3.6052,0;-1.8518,4.472,0;3.47,-.9616,0;-6.8054,8.5402,0;
Duplicates	DB13087
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13087.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13087.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13087.sdf