CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04368 (4681)

Formula C₁₆H₃₁N₃O₄

MW 329.44

InChIKey AVDLWYHBABSSHC-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.2863

PSA 89.95

MR 89.0782

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.94727

PM7_Total_Energy_ev -4123.81911

PM7_Electronic_Energy_ev -34699.19414

PM7_Dipole_Debye 2.93272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 354.44

PM7_COSMO_Volue_cubic_ang 438.74

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 2.283502731046537

OPENEYE_Name (2~{R})-~{N}-[(1~{S})-1-(dimethylcarbamoyl)-2,2-dimethyl-propyl]-2-[[formyl(hydroxy)amino]methyl]hexanamide

SMILES C(=O)N(CC(C(=O)NC(C(=O)N(C)C)C(C)(C)C)CCCC)O

Canonical_SMILES CCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N(C)C)CN(C=O)O

InChI 1/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/f/h17H

InChI_3D 1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1

AuxInfo 1/1/N:4,5,6,7,8,9,10,11,12,13,1,14,15,2,3,16,17,19,18,20,21,22,23/E:(2,3,4)(5,6)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s11;;s2s12s13;s3;s5s6s7s15;s2s15;s1s13;s3s8s9;d1;d2;d3;s18;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s23;/rC:;-2.5,-1.866,0;-2.366,-3.366,0;-3.5,2.134,0;-5.366,-3.366,0;-4.366,-4.366,0;-4.366,-2.366,0;-2.366,-5.0981,0;-.866,-4.2321,0;-3.5,1.134,0;-3.5,.134,0;-3.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-3.366,-3.366,0;-4.366,-3.366,0;-3.366,-2.366,0;-.5,-.866,0;-1.866,-4.2321,0;1,0,0;-1.634,-2.366,0;-1.866,-2.5,0;0,-1.7321,0;-.25,.433,0;-4,2.134,0;-3,2.134,0;-3.5,2.634,0;-5.366,-2.866,0;-5.366,-3.866,0;-5.866,-3.366,0;-4.866,-4.366,0;-3.866,-4.366,0;-4.366,-4.866,0;-3.866,-2.366,0;-4.866,-2.366,0;-4.366,-1.866,0;-1.933,-5.3481,0;-2.616,-5.5311,0;-2.799,-4.8481,0;-.866,-4.7321,0;-.866,-3.7321,0;-.366,-4.2321,0;-3,1.134,0;-4,1.134,0;-3,.134,0;-4,.134,0;-3.5,-1.366,0;-4,-.866,0;-1.5,-1.366,0;-1.5,-.366,0;-2.5,-.366,0;-3.366,-3.866,0;-3.799,-2.116,0;-.25,-2.1651,0;

Duplicates DB04368

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04368.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04368.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04368.sdf

Formula	C₁₆H₃₁N₃O₄
MW	329.44
InChIKey	AVDLWYHBABSSHC-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.2863
PSA	89.95
MR	89.0782
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.94727
PM7_Total_Energy_ev	-4123.81911
PM7_Electronic_Energy_ev	-34699.19414
PM7_Dipole_Debye	2.93272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	354.44
PM7_COSMO_Volue_cubic_ang	438.74
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	2.283502731046537
OPENEYE_Name	(2~{R})-~{N}-[(1~{S})-1-(dimethylcarbamoyl)-2,2-dimethyl-propyl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
SMILES	C(=O)N(CC(C(=O)NC(C(=O)N(C)C)C(C)(C)C)CCCC)O
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N(C)C)CN(C=O)O
InChI	1/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/f/h17H
InChI_3D	1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1
AuxInfo	1/1/N:4,5,6,7,8,9,10,11,12,13,1,14,15,2,3,16,17,19,18,20,21,22,23/E:(2,3,4)(5,6)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s11;;s2s12s13;s3;s5s6s7s15;s2s15;s1s13;s3s8s9;d1;d2;d3;s18;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s23;/rC:;-2.5,-1.866,0;-2.366,-3.366,0;-3.5,2.134,0;-5.366,-3.366,0;-4.366,-4.366,0;-4.366,-2.366,0;-2.366,-5.0981,0;-.866,-4.2321,0;-3.5,1.134,0;-3.5,.134,0;-3.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-3.366,-3.366,0;-4.366,-3.366,0;-3.366,-2.366,0;-.5,-.866,0;-1.866,-4.2321,0;1,0,0;-1.634,-2.366,0;-1.866,-2.5,0;0,-1.7321,0;-.25,.433,0;-4,2.134,0;-3,2.134,0;-3.5,2.634,0;-5.366,-2.866,0;-5.366,-3.866,0;-5.866,-3.366,0;-4.866,-4.366,0;-3.866,-4.366,0;-4.366,-4.866,0;-3.866,-2.366,0;-4.866,-2.366,0;-4.366,-1.866,0;-1.933,-5.3481,0;-2.616,-5.5311,0;-2.799,-4.8481,0;-.866,-4.7321,0;-.866,-3.7321,0;-.366,-4.2321,0;-3,1.134,0;-4,1.134,0;-3,.134,0;-4,.134,0;-3.5,-1.366,0;-4,-.866,0;-1.5,-1.366,0;-1.5,-.366,0;-2.5,-.366,0;-3.366,-3.866,0;-3.799,-2.116,0;-.25,-2.1651,0;
Duplicates	DB04368
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04368.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04368.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04368.sdf