CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03919 (4217)

Formula C₄H₉NO₂

MW 103.12

InChIKey AEARPZNULDFPNQ-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 0.7532

PSA 38.33

MR 25.8177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.43872

PM7_Total_Energy_ev -1390.11145

PM7_Electronic_Energy_ev -5701.85563

PM7_Dipole_Debye 2.41908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.853

PM7_LUMO_Energy_ev 1.05

PM7_COSMO_Area_square_ang 144.79

PM7_COSMO_Volue_cubic_ang 132.41

PM7_Electron_Affinity_ev -1.05

PM7_Ionization_Energy_ev 9.853

PM7_Energy_Gap_ev 10.903

PM7_Global_Hardness_ev 5.4515

PM7_Global_Softness_ev 0.1834357516279923

PM7_Chemical_Potential_ev -4.4015

PM7_Electronigativity_ev 4.4015

PM7_Back_Donation_Energy_ev -1.362875

PM7_Electrophilicity_ev 1.7768689580849308

OPENEYE_Name methyl ~{N}-ethylcarbamate

SMILES C(=O)(NCC)OC

Canonical_SMILES CCNC(=O)OC

InChI 1/C4H9NO2/c1-3-5-4(6)7-2/h3H2,1-2H3,(H,5,6)/f/h5H

InChI_3D 1S/C4H9NO2/c1-3-5-4(6)7-2/h3H2,1-2H3,(H,5,6)

AuxInfo 1/1/N:2,3,4,1,5,6,7/F:m/rA:16nCCCCNOOHHHHHHHHH/rB:;;s2;s1s4;d1;s1s3;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;-2.5,-.866,0;0,1.7321,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.5,-.366,0;-2.5,-1.366,0;-3,-.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-.25,-1.299,0;

Duplicates DB03919

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03919.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03919.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03919.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	AEARPZNULDFPNQ-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	0.7532
PSA	38.33
MR	25.8177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.43872
PM7_Total_Energy_ev	-1390.11145
PM7_Electronic_Energy_ev	-5701.85563
PM7_Dipole_Debye	2.41908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.853
PM7_LUMO_Energy_ev	1.05
PM7_COSMO_Area_square_ang	144.79
PM7_COSMO_Volue_cubic_ang	132.41
PM7_Electron_Affinity_ev	-1.05
PM7_Ionization_Energy_ev	9.853
PM7_Energy_Gap_ev	10.903
PM7_Global_Hardness_ev	5.4515
PM7_Global_Softness_ev	0.1834357516279923
PM7_Chemical_Potential_ev	-4.4015
PM7_Electronigativity_ev	4.4015
PM7_Back_Donation_Energy_ev	-1.362875
PM7_Electrophilicity_ev	1.7768689580849308
OPENEYE_Name	methyl ~{N}-ethylcarbamate
SMILES	C(=O)(NCC)OC
Canonical_SMILES	CCNC(=O)OC
InChI	1/C4H9NO2/c1-3-5-4(6)7-2/h3H2,1-2H3,(H,5,6)/f/h5H
InChI_3D	1S/C4H9NO2/c1-3-5-4(6)7-2/h3H2,1-2H3,(H,5,6)
AuxInfo	1/1/N:2,3,4,1,5,6,7/F:m/rA:16nCCCCNOOHHHHHHHHH/rB:;;s2;s1s4;d1;s1s3;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;-2.5,-.866,0;0,1.7321,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.5,-.366,0;-2.5,-1.366,0;-3,-.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-.25,-1.299,0;
Duplicates	DB03919
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03919.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03919.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03919.sdf