CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31901_m1_p0 (9881)

Formula C₁₂H₁₈N₂O₂

MW 222.29

InChIKey JVWOCHRRAWHKLT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 1.5802

PSA 42.43

MR 62.4475

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.23589

PM7_Total_Energy_ev -2679.64793

PM7_Electronic_Energy_ev -16698.94805

PM7_Dipole_Debye 1.41153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 273.89

PM7_COSMO_Volue_cubic_ang 288.47

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 3.021729658875553

OPENEYE_Name 2-(diethylamino)ethyl pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)OCCN(CC)CC

Canonical_SMILES CCN(CCOC(=O)c1cccnc1)CC

InChI 1/C12H18N2O2/c1-3-14(4-2)8-9-16-12(15)11-6-5-7-13-10-11/h5-7,10H,3-4,8-9H2,1-2H3

InChI_3D 1S/C12H18N2O2/c1-3-14(4-2)8-9-16-12(15)11-6-5-7-13-10-11/h5-7,10H,3-4,8-9H2,1-2H3

AuxInfo 1/0/N:7,8,9,10,1,2,3,11,12,4,5,6,13,14,15,16/E:(1,2)(3,4)/rA:34nCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;;s7;s8;;s11;d3s4;s9s10s11;d6;s6s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;6.0607,-1.51,0;4.3243,-4.5075,0;5.194,-2.0088,0;4.3258,-3.5075,0;3.4619,-2.0063,0;2.5966,-1.505,0;0,2.0104,0;4.3272,-2.5075,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3101,-1.9434,0;5.8114,-1.0767,0;6.4941,-1.2607,0;4.8243,-4.5082,0;3.8243,-4.5068,0;4.3236,-5.0075,0;5.4434,-2.4422,0;4.9446,-1.5754,0;3.8258,-3.5068,0;4.8258,-3.5082,0;3.2113,-2.4389,0;3.7126,-1.5736,0;2.8473,-1.0724,0;2.346,-1.9377,0;

Duplicates ChEBI31901_m1_p0;ChEBI134915_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31901_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31901_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31901_m1_p0.sdf

Formula	C₁₂H₁₈N₂O₂
MW	222.29
InChIKey	JVWOCHRRAWHKLT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	1.5802
PSA	42.43
MR	62.4475
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.23589
PM7_Total_Energy_ev	-2679.64793
PM7_Electronic_Energy_ev	-16698.94805
PM7_Dipole_Debye	1.41153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	273.89
PM7_COSMO_Volue_cubic_ang	288.47
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	3.021729658875553
OPENEYE_Name	2-(diethylamino)ethyl pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)OCCN(CC)CC
Canonical_SMILES	CCN(CCOC(=O)c1cccnc1)CC
InChI	1/C12H18N2O2/c1-3-14(4-2)8-9-16-12(15)11-6-5-7-13-10-11/h5-7,10H,3-4,8-9H2,1-2H3
InChI_3D	1S/C12H18N2O2/c1-3-14(4-2)8-9-16-12(15)11-6-5-7-13-10-11/h5-7,10H,3-4,8-9H2,1-2H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,11,12,4,5,6,13,14,15,16/E:(1,2)(3,4)/rA:34nCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;;s7;s8;;s11;d3s4;s9s10s11;d6;s6s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;6.0607,-1.51,0;4.3243,-4.5075,0;5.194,-2.0088,0;4.3258,-3.5075,0;3.4619,-2.0063,0;2.5966,-1.505,0;0,2.0104,0;4.3272,-2.5075,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3101,-1.9434,0;5.8114,-1.0767,0;6.4941,-1.2607,0;4.8243,-4.5082,0;3.8243,-4.5068,0;4.3236,-5.0075,0;5.4434,-2.4422,0;4.9446,-1.5754,0;3.8258,-3.5068,0;4.8258,-3.5082,0;3.2113,-2.4389,0;3.7126,-1.5736,0;2.8473,-1.0724,0;2.346,-1.9377,0;
Duplicates	ChEBI31901_m1_p0;ChEBI134915_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31901_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31901_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31901_m1_p0.sdf