CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02856 (3129)

Formula C₄H₉NO₂

MW 103.12

InChIKey SURZCVYFPAXNGN-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 -96.9511

PM7_Total_Energy_ev -1390.13423

PM7_Electronic_Energy_ev -5664.50155

PM7_Dipole_Debye 2.64933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.776

PM7_LUMO_Energy_ev 1.063

PM7_COSMO_Area_square_ang 146.68

PM7_COSMO_Volue_cubic_ang 131.12

PM7_Electron_Affinity_ev -1.063

PM7_Ionization_Energy_ev 9.776

PM7_Energy_Gap_ev 10.839

PM7_Global_Hardness_ev 5.4195

PM7_Global_Softness_ev 0.1845188670541563

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -1.354875

PM7_Electrophilicity_ev 1.7510002998431589

OPENEYE_Name ethyl ~{N}-methylcarbamate

SMILES C(=O)(NC)OCC

Canonical_SMILES CCOC(=O)NC

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

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

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

Duplicates DB02856

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02856.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02856.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02856.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	SURZCVYFPAXNGN-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	-96.9511
PM7_Total_Energy_ev	-1390.13423
PM7_Electronic_Energy_ev	-5664.50155
PM7_Dipole_Debye	2.64933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.776
PM7_LUMO_Energy_ev	1.063
PM7_COSMO_Area_square_ang	146.68
PM7_COSMO_Volue_cubic_ang	131.12
PM7_Electron_Affinity_ev	-1.063
PM7_Ionization_Energy_ev	9.776
PM7_Energy_Gap_ev	10.839
PM7_Global_Hardness_ev	5.4195
PM7_Global_Softness_ev	0.1845188670541563
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-1.354875
PM7_Electrophilicity_ev	1.7510002998431589
OPENEYE_Name	ethyl ~{N}-methylcarbamate
SMILES	C(=O)(NC)OCC
Canonical_SMILES	CCOC(=O)NC
InChI	1/C4H9NO2/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6)/f/h5H
InChI_3D	1S/C4H9NO2/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6)
AuxInfo	1/1/N:2,3,4,1,5,6,7/F:m/rA:16nCCCCNOOHHHHHHHHH/rB:;;s2;s1s3;d1;s1s4;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;-2.5,.866,0;-1.5,-.866,0;-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;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-1.5,1.366,0;-1.5,.366,0;-.25,-1.299,0;
Duplicates	DB02856
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02856.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02856.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02856.sdf