CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04827 (5160)

Formula C₃H₇NO₂

MW 89.09

InChIKey JOYRKODLDBILNP-LGEMBHMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP 0.8019

PSA 52.32

MR 20.9164

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.12579

PM7_Total_Energy_ev -1240.43924

PM7_Electronic_Energy_ev -4537.28267

PM7_Dipole_Debye 2.76087

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.538

PM7_LUMO_Energy_ev 1.201

PM7_COSMO_Area_square_ang 126.44

PM7_COSMO_Volue_cubic_ang 109.94

PM7_Electron_Affinity_ev -1.201

PM7_Ionization_Energy_ev 10.538

PM7_Energy_Gap_ev 11.739

PM7_Global_Hardness_ev 5.8695

PM7_Global_Softness_ev 0.1703722633955192

PM7_Chemical_Potential_ev -4.6685

PM7_Electronigativity_ev 4.6685

PM7_Back_Donation_Energy_ev -1.467375

PM7_Electrophilicity_ev 1.8566225615469802

OPENEYE_Name ethyl carbamate

SMILES C(=O)(N)OCC

Canonical_SMILES CCOC(=O)N

InChI 1/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2

InChI_3D 1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)

AuxInfo 1/1/N:2,3,1,4,5,6/F:m/rA:13nCCCNOOHHHHHHH/rB:;s2;s1;d1;s1s3;s2;s2;s2;s3;s3;s4;s4;/rC:;-2.5,.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;-1.5,1.366,0;-1.5,.366,0;-.25,-1.299,0;-1,-.866,0;

Duplicates DB04827

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04827.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04827.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04827.sdf

Formula	C₃H₇NO₂
MW	89.09
InChIKey	JOYRKODLDBILNP-LGEMBHMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	0.8019
PSA	52.32
MR	20.9164
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.12579
PM7_Total_Energy_ev	-1240.43924
PM7_Electronic_Energy_ev	-4537.28267
PM7_Dipole_Debye	2.76087
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.538
PM7_LUMO_Energy_ev	1.201
PM7_COSMO_Area_square_ang	126.44
PM7_COSMO_Volue_cubic_ang	109.94
PM7_Electron_Affinity_ev	-1.201
PM7_Ionization_Energy_ev	10.538
PM7_Energy_Gap_ev	11.739
PM7_Global_Hardness_ev	5.8695
PM7_Global_Softness_ev	0.1703722633955192
PM7_Chemical_Potential_ev	-4.6685
PM7_Electronigativity_ev	4.6685
PM7_Back_Donation_Energy_ev	-1.467375
PM7_Electrophilicity_ev	1.8566225615469802
OPENEYE_Name	ethyl carbamate
SMILES	C(=O)(N)OCC
Canonical_SMILES	CCOC(=O)N
InChI	1/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2
InChI_3D	1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
AuxInfo	1/1/N:2,3,1,4,5,6/F:m/rA:13nCCCNOOHHHHHHH/rB:;s2;s1;d1;s1s3;s2;s2;s2;s3;s3;s4;s4;/rC:;-2.5,.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;-1.5,1.366,0;-1.5,.366,0;-.25,-1.299,0;-1,-.866,0;
Duplicates	DB04827
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04827.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04827.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04827.sdf