CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08474 (8081)

Formula C₁₃H₂₆N₂O₂

MW 242.36

InChIKey UVHRROJQACYJNP-NLMIROKBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.9201

PSA 72.19

MR 70.2541

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.92554

PM7_Total_Energy_ev -2913.08277

PM7_Electronic_Energy_ev -21390.83396

PM7_Dipole_Debye 4.77914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev 1.074

PM7_COSMO_Area_square_ang 291.62

PM7_COSMO_Volue_cubic_ang 338.64

PM7_Electron_Affinity_ev -1.074

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 10.936

PM7_Global_Hardness_ev 5.468

PM7_Global_Softness_ev 0.182882223847842

PM7_Chemical_Potential_ev -4.394

PM7_Electronigativity_ev 4.394

PM7_Back_Donation_Energy_ev -1.367

PM7_Electrophilicity_ev 1.7654751280175567

OPENEYE_Name (2~{R})-2-~{tert}-butyl-~{N}'-(1-ethylpropyl)butanediamide

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

Canonical_SMILES CCC(NC(=O)C[C@H](C(C)(C)C)C(=O)N)CC

InChI 1/C13H26N2O2/c1-6-9(7-2)15-11(16)8-10(12(14)17)13(3,4)5/h9-10H,6-8H2,1-5H3,(H2,14,17)(H,15,16)/f/h15H,14H2

InChI_3D 1S/C13H26N2O2/c1-6-9(7-2)15-11(16)8-10(12(14)17)13(3,4)5/h9-10H,6-8H2,1-5H3,(H2,14,17)(H,15,16)/t10-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,9,10,8,12,11,1,2,13,14,15,16,17/E:(1,2)(3,4,5)(6,7)/F:m/E:m/rA:43cCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s4;s2s8;s9s10;s5s6s7s11;s2;s1s12;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;/rC:;-1.866,-1.2321,0;1.7321,.7321,0;-1.7321,2.7321,0;.7321,-2.7321,0;.366,-1.366,0;-.634,-3.0981,0;-.5,-.866,0;.866,1.2321,0;-.866,2.2321,0;-1,-1.7321,0;0,1.7321,0;-.134,-2.2321,0;-2.7321,-1.7321,0;-.5,.866,0;1,0,0;-1.866,-.2321,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-1.4821,3.1651,0;-1.9821,2.299,0;-2.1651,2.9821,0;.4821,-3.1651,0;.9821,-2.299,0;1.1651,-2.9821,0;.799,-1.616,0;.616,-.933,0;-.067,-1.116,0;-1.067,-2.8481,0;-.884,-3.5311,0;-.201,-3.3481,0;-.933,-.616,0;-.067,-1.116,0;.616,.799,0;1.116,1.6651,0;-.616,2.6651,0;-1.116,1.799,0;-1.25,-2.1651,0;.25,2.1651,0;-2.7321,-2.2321,0;-3.1651,-1.4821,0;-1,.866,0;

Duplicates DB08474

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08474.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08474.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08474.sdf

Formula	C₁₃H₂₆N₂O₂
MW	242.36
InChIKey	UVHRROJQACYJNP-NLMIROKBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.9201
PSA	72.19
MR	70.2541
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.92554
PM7_Total_Energy_ev	-2913.08277
PM7_Electronic_Energy_ev	-21390.83396
PM7_Dipole_Debye	4.77914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	1.074
PM7_COSMO_Area_square_ang	291.62
PM7_COSMO_Volue_cubic_ang	338.64
PM7_Electron_Affinity_ev	-1.074
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	10.936
PM7_Global_Hardness_ev	5.468
PM7_Global_Softness_ev	0.182882223847842
PM7_Chemical_Potential_ev	-4.394
PM7_Electronigativity_ev	4.394
PM7_Back_Donation_Energy_ev	-1.367
PM7_Electrophilicity_ev	1.7654751280175567
OPENEYE_Name	(2~{R})-2-~{tert}-butyl-~{N}'-(1-ethylpropyl)butanediamide
SMILES	C(=O)(CC(C(=O)N)C(C)(C)C)NC(CC)CC
Canonical_SMILES	CCC(NC(=O)C[C@H](C(C)(C)C)C(=O)N)CC
InChI	1/C13H26N2O2/c1-6-9(7-2)15-11(16)8-10(12(14)17)13(3,4)5/h9-10H,6-8H2,1-5H3,(H2,14,17)(H,15,16)/f/h15H,14H2
InChI_3D	1S/C13H26N2O2/c1-6-9(7-2)15-11(16)8-10(12(14)17)13(3,4)5/h9-10H,6-8H2,1-5H3,(H2,14,17)(H,15,16)/t10-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,9,10,8,12,11,1,2,13,14,15,16,17/E:(1,2)(3,4,5)(6,7)/F:m/E:m/rA:43cCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s4;s2s8;s9s10;s5s6s7s11;s2;s1s12;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;/rC:;-1.866,-1.2321,0;1.7321,.7321,0;-1.7321,2.7321,0;.7321,-2.7321,0;.366,-1.366,0;-.634,-3.0981,0;-.5,-.866,0;.866,1.2321,0;-.866,2.2321,0;-1,-1.7321,0;0,1.7321,0;-.134,-2.2321,0;-2.7321,-1.7321,0;-.5,.866,0;1,0,0;-1.866,-.2321,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-1.4821,3.1651,0;-1.9821,2.299,0;-2.1651,2.9821,0;.4821,-3.1651,0;.9821,-2.299,0;1.1651,-2.9821,0;.799,-1.616,0;.616,-.933,0;-.067,-1.116,0;-1.067,-2.8481,0;-.884,-3.5311,0;-.201,-3.3481,0;-.933,-.616,0;-.067,-1.116,0;.616,.799,0;1.116,1.6651,0;-.616,2.6651,0;-1.116,1.799,0;-1.25,-2.1651,0;.25,2.1651,0;-2.7321,-2.2321,0;-3.1651,-1.4821,0;-1,.866,0;
Duplicates	DB08474
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08474.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08474.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08474.sdf