CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16176_p7 (12888)

Formula C₁₆H₂₆N₃O₆

MW 356.4

InChIKey CNDMSQXUUIBFPE-HUKPBKJENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.94

logP -0.1005

PSA 160.44

MR 90.4241

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.46386

PM7_Total_Energy_ev -4650.48502

PM7_Electronic_Energy_ev -38253.06123

PM7_Dipole_Debye 11.54966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.07

PM7_LUMO_Energy_ev 3.527

PM7_COSMO_Area_square_ang 343.25

PM7_COSMO_Volue_cubic_ang 413.78

PM7_Electron_Affinity_ev -3.527

PM7_Ionization_Energy_ev 6.07

PM7_Energy_Gap_ev 9.597

PM7_Global_Hardness_ev 4.7985

PM7_Global_Softness_ev 0.2083984578514119

PM7_Chemical_Potential_ev -1.2715

PM7_Electronigativity_ev 1.2715

PM7_Back_Donation_Energy_ev -1.199625

PM7_Electrophilicity_ev 0.16846016984474316

OPENEYE_Name (4~{R})-4-[[(2~{R})-2-azaniumyl-3-cyclohexyl-propanoyl]amino]-5-(carboxylatomethylamino)-5-oxo-pentanoate

SMILES C(=O)(C(CCC(=O)[O-])NC(=O)C(CC1CCCCC1)[NH3+])NCC(=O)[O-]

Canonical_SMILES OC(=O)CC[C@H](C(=O)NCC(=O)O)NC(=O)[C@@H](CC1CCCCC1)[NH3+]

InChI 1/C16H27N3O6/c17-11(8-10-4-2-1-3-5-10)15(24)19-12(6-7-13(20)21)16(25)18-9-14(22)23/h10-12H,1-9,17H2,(H,18,25)(H,19,24)(H,20,21)(H,22,23)/p-1/fC16H26N3O6/h17-19H/q-1

InChI_3D 1S/C16H27N3O6/c17-11(8-10-4-2-1-3-5-10)15(24)19-12(6-7-13(20)21)16(25)18-9-14(22)23/h10-12H,1-9,17H2,(H,18,25)(H,19,24)(H,20,21)(H,22,23)/p+1/t11-,12-/m1/s1

AuxInfo 1/1/N:5,6,7,8,9,14,11,13,12,10,16,15,3,4,2,1,17,18,19,22,24,23,25,21,20/E:(2,3)(4,5)(20,21)(22,23)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCN+NNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3;s4;s10;s11;s1s14;s2s13;s16;s1s12;s2s15;d1;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s17;/rC:-1.0621,7.1514,0;-1.007,4.7578,0;1.8765,8.3195,0;-3.3352,8.5053,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.1117,7.6752,0;-2.6909,7.7406,0;-1.1275,3.3488,0;.3469,7.0309,0;-.4178,6.3866,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-2.0466,6.9758,0;-1.1826,5.7423,0;-.722,8.0917,0;-.0667,4.4177,0;2.8169,7.9793,0;-2.995,9.4457,0;1.7009,9.3039,0;-4.3196,8.3298,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.4339,7.2928,0;.7896,8.0576,0;-2.3085,8.0627,0;-3.0733,7.4184,0;-1.5099,3.0266,0;-.7451,3.6709,0;.6691,6.6485,0;.0248,7.4133,0;-.0957,6.0042,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.2167,6.5056,0;-1.6528,5.9124,0;-2.7382,5.2607,0;

Duplicates DB16176_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16176_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16176_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16176_p7.sdf

Formula	C₁₆H₂₆N₃O₆
MW	356.4
InChIKey	CNDMSQXUUIBFPE-HUKPBKJENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.94
logP	-0.1005
PSA	160.44
MR	90.4241
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.46386
PM7_Total_Energy_ev	-4650.48502
PM7_Electronic_Energy_ev	-38253.06123
PM7_Dipole_Debye	11.54966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.07
PM7_LUMO_Energy_ev	3.527
PM7_COSMO_Area_square_ang	343.25
PM7_COSMO_Volue_cubic_ang	413.78
PM7_Electron_Affinity_ev	-3.527
PM7_Ionization_Energy_ev	6.07
PM7_Energy_Gap_ev	9.597
PM7_Global_Hardness_ev	4.7985
PM7_Global_Softness_ev	0.2083984578514119
PM7_Chemical_Potential_ev	-1.2715
PM7_Electronigativity_ev	1.2715
PM7_Back_Donation_Energy_ev	-1.199625
PM7_Electrophilicity_ev	0.16846016984474316
OPENEYE_Name	(4~{R})-4-[[(2~{R})-2-azaniumyl-3-cyclohexyl-propanoyl]amino]-5-(carboxylatomethylamino)-5-oxo-pentanoate
SMILES	C(=O)(C(CCC(=O)[O-])NC(=O)C(CC1CCCCC1)[NH3+])NCC(=O)[O-]
Canonical_SMILES	OC(=O)CC[C@H](C(=O)NCC(=O)O)NC(=O)[C@@H](CC1CCCCC1)[NH3+]
InChI	1/C16H27N3O6/c17-11(8-10-4-2-1-3-5-10)15(24)19-12(6-7-13(20)21)16(25)18-9-14(22)23/h10-12H,1-9,17H2,(H,18,25)(H,19,24)(H,20,21)(H,22,23)/p-1/fC16H26N3O6/h17-19H/q-1
InChI_3D	1S/C16H27N3O6/c17-11(8-10-4-2-1-3-5-10)15(24)19-12(6-7-13(20)21)16(25)18-9-14(22)23/h10-12H,1-9,17H2,(H,18,25)(H,19,24)(H,20,21)(H,22,23)/p+1/t11-,12-/m1/s1
AuxInfo	1/1/N:5,6,7,8,9,14,11,13,12,10,16,15,3,4,2,1,17,18,19,22,24,23,25,21,20/E:(2,3)(4,5)(20,21)(22,23)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCN+NNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3;s4;s10;s11;s1s14;s2s13;s16;s1s12;s2s15;d1;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s17;/rC:-1.0621,7.1514,0;-1.007,4.7578,0;1.8765,8.3195,0;-3.3352,8.5053,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.1117,7.6752,0;-2.6909,7.7406,0;-1.1275,3.3488,0;.3469,7.0309,0;-.4178,6.3866,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-2.0466,6.9758,0;-1.1826,5.7423,0;-.722,8.0917,0;-.0667,4.4177,0;2.8169,7.9793,0;-2.995,9.4457,0;1.7009,9.3039,0;-4.3196,8.3298,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.4339,7.2928,0;.7896,8.0576,0;-2.3085,8.0627,0;-3.0733,7.4184,0;-1.5099,3.0266,0;-.7451,3.6709,0;.6691,6.6485,0;.0248,7.4133,0;-.0957,6.0042,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.2167,6.5056,0;-1.6528,5.9124,0;-2.7382,5.2607,0;
Duplicates	DB16176_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16176_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16176_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16176_p7.sdf