CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08594 (8209)

Formula C₇H₁₃N₃O₂

MW 171.2

InChIKey SWELYBAPJHIOQT-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.22988

PSA 65.36

MR 42.9217

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.69923

PM7_Total_Energy_ev -2183.03706

PM7_Electronic_Energy_ev -11816.02917

PM7_Dipole_Debye 4.99905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 218.94

PM7_COSMO_Volue_cubic_ang 221.84

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -5.2815

PM7_Electronigativity_ev 5.2815

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 3.2643934757167936

OPENEYE_Name ~{tert}-butyl ~{N}-[cyano(methyl)amino]carbamate

SMILES C(#N)N(C)NC(=O)OC(C)(C)C

Canonical_SMILES CN(NC(=O)OC(C)(C)C)C#N

InChI 1/C7H13N3O2/c1-7(2,3)12-6(11)9-10(4)5-8/h1-4H3,(H,9,11)/f/h9H

InChI_3D 1S/C7H13N3O2/c1-7(2,3)12-6(11)9-10(4)5-8/h1-4H3,(H,9,11)

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9,10,11,12/E:(1,2,3)/F:m/E:m/rA:25nCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;;;;;s3s4s5;t1;s2;s1s6s9;d2;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;/rC:;-1,1.7321,0;1,3.4641,0;-.366,3.0981,0;1.366,2.0981,0;-1.5,-.866,0;.5,2.5981,0;1,0,0;-1.5,.866,0;-1,0,0;-1.5,2.5981,0;0,1.7321,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;-.116,3.5311,0;-.616,2.6651,0;-.799,3.3481,0;1.616,2.5311,0;1.116,1.6651,0;1.799,1.8481,0;-1.067,-1.116,0;-1.75,-1.299,0;-1.933,-.616,0;-2,.866,0;

Duplicates DB08594

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08594.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08594.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08594.sdf

Formula	C₇H₁₃N₃O₂
MW	171.2
InChIKey	SWELYBAPJHIOQT-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.22988
PSA	65.36
MR	42.9217
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.69923
PM7_Total_Energy_ev	-2183.03706
PM7_Electronic_Energy_ev	-11816.02917
PM7_Dipole_Debye	4.99905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	218.94
PM7_COSMO_Volue_cubic_ang	221.84
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-5.2815
PM7_Electronigativity_ev	5.2815
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	3.2643934757167936
OPENEYE_Name	~{tert}-butyl ~{N}-[cyano(methyl)amino]carbamate
SMILES	C(#N)N(C)NC(=O)OC(C)(C)C
Canonical_SMILES	CN(NC(=O)OC(C)(C)C)C#N
InChI	1/C7H13N3O2/c1-7(2,3)12-6(11)9-10(4)5-8/h1-4H3,(H,9,11)/f/h9H
InChI_3D	1S/C7H13N3O2/c1-7(2,3)12-6(11)9-10(4)5-8/h1-4H3,(H,9,11)
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9,10,11,12/E:(1,2,3)/F:m/E:m/rA:25nCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;;;;;s3s4s5;t1;s2;s1s6s9;d2;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;/rC:;-1,1.7321,0;1,3.4641,0;-.366,3.0981,0;1.366,2.0981,0;-1.5,-.866,0;.5,2.5981,0;1,0,0;-1.5,.866,0;-1,0,0;-1.5,2.5981,0;0,1.7321,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;-.116,3.5311,0;-.616,2.6651,0;-.799,3.3481,0;1.616,2.5311,0;1.116,1.6651,0;1.799,1.8481,0;-1.067,-1.116,0;-1.75,-1.299,0;-1.933,-.616,0;-2,.866,0;
Duplicates	DB08594
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08594.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08594.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08594.sdf