CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103377_p0 (3482)

Formula C₆H₁₃NO₂

MW 131.17

InChIKey GOLSFPMYASLXJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 0.1111

PSA 29.54

MR 35.137

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.80817

PM7_Total_Energy_ev -1689.43882

PM7_Electronic_Energy_ev -8054.57759

PM7_Dipole_Debye 3.41425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev 0.998

PM7_COSMO_Area_square_ang 184.81

PM7_COSMO_Volue_cubic_ang 178.33

PM7_Electron_Affinity_ev -0.998

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 9.96

PM7_Global_Hardness_ev 4.98

PM7_Global_Softness_ev 0.20080321285140562

PM7_Chemical_Potential_ev -3.982

PM7_Electronigativity_ev 3.982

PM7_Back_Donation_Energy_ev -1.245

PM7_Electrophilicity_ev 1.5920004016064258

OPENEYE_Name 2-(dimethylamino)ethyl acetate

SMILES C(=O)(C)OCCN(C)C

Canonical_SMILES CN(CCOC(=O)C)C

InChI 1/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3

InChI_3D 1S/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9/E:(2,3)/rA:22nCCCCCCNOOHHHHHHHHHHHHH/rB:s1;;;;s5;s3s4s5;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-4,1.7321,0;-4,0,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.567,1.9821,0;-4.433,1.4821,0;-4.25,2.1651,0;-3.567,-.25,0;-4.25,-.433,0;-4.433,.25,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;

Duplicates CHEMBL103377_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103377_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103377_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103377_p0.sdf

Formula	C₆H₁₃NO₂
MW	131.17
InChIKey	GOLSFPMYASLXJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	0.1111
PSA	29.54
MR	35.137
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.80817
PM7_Total_Energy_ev	-1689.43882
PM7_Electronic_Energy_ev	-8054.57759
PM7_Dipole_Debye	3.41425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	0.998
PM7_COSMO_Area_square_ang	184.81
PM7_COSMO_Volue_cubic_ang	178.33
PM7_Electron_Affinity_ev	-0.998
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	9.96
PM7_Global_Hardness_ev	4.98
PM7_Global_Softness_ev	0.20080321285140562
PM7_Chemical_Potential_ev	-3.982
PM7_Electronigativity_ev	3.982
PM7_Back_Donation_Energy_ev	-1.245
PM7_Electrophilicity_ev	1.5920004016064258
OPENEYE_Name	2-(dimethylamino)ethyl acetate
SMILES	C(=O)(C)OCCN(C)C
Canonical_SMILES	CN(CCOC(=O)C)C
InChI	1/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3
InChI_3D	1S/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9/E:(2,3)/rA:22nCCCCCCNOOHHHHHHHHHHHHH/rB:s1;;;;s5;s3s4s5;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-4,1.7321,0;-4,0,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.567,1.9821,0;-4.433,1.4821,0;-4.25,2.1651,0;-3.567,-.25,0;-4.25,-.433,0;-4.433,.25,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;
Duplicates	CHEMBL103377_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103377_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103377_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103377_p0.sdf