CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02121 (2379)

Formula C₄H₉NO

MW 87.12

InChIKey DNSISZSEWVHGLH-GLFQYTTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP 0.9721

PSA 43.09

MR 24.2494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.32304

PM7_Total_Energy_ev -1095.21575

PM7_Electronic_Energy_ev -4307.61193

PM7_Dipole_Debye 4.04341

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.358

PM7_LUMO_Energy_ev 1.386

PM7_COSMO_Area_square_ang 133.59

PM7_COSMO_Volue_cubic_ang 120.87

PM7_Electron_Affinity_ev -1.386

PM7_Ionization_Energy_ev 10.358

PM7_Energy_Gap_ev 11.744

PM7_Global_Hardness_ev 5.872

PM7_Global_Softness_ev 0.17029972752043596

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -1.468

PM7_Electrophilicity_ev 1.7135725476839236

OPENEYE_Name butanamide

SMILES C(=O)(CCC)N

Canonical_SMILES CCCC(=O)N

InChI 1/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)/f/h5H2

InChI_3D 1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)

AuxInfo 1/1/N:2,4,3,1,5,6/F:m/rA:15nCCCCNOHHHHHHHHH/rB:;s1;s2s3;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;

Duplicates DB02121

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02121.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02121.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02121.sdf

Formula	C₄H₉NO
MW	87.12
InChIKey	DNSISZSEWVHGLH-GLFQYTTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	0.9721
PSA	43.09
MR	24.2494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.32304
PM7_Total_Energy_ev	-1095.21575
PM7_Electronic_Energy_ev	-4307.61193
PM7_Dipole_Debye	4.04341
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.358
PM7_LUMO_Energy_ev	1.386
PM7_COSMO_Area_square_ang	133.59
PM7_COSMO_Volue_cubic_ang	120.87
PM7_Electron_Affinity_ev	-1.386
PM7_Ionization_Energy_ev	10.358
PM7_Energy_Gap_ev	11.744
PM7_Global_Hardness_ev	5.872
PM7_Global_Softness_ev	0.17029972752043596
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-1.468
PM7_Electrophilicity_ev	1.7135725476839236
OPENEYE_Name	butanamide
SMILES	C(=O)(CCC)N
Canonical_SMILES	CCCC(=O)N
InChI	1/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)/f/h5H2
InChI_3D	1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
AuxInfo	1/1/N:2,4,3,1,5,6/F:m/rA:15nCCCCNOHHHHHHHHH/rB:;s1;s2s3;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;
Duplicates	DB02121
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02121.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02121.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02121.sdf