CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00292 (253)

Formula C₁₄H₁₆N₂O₂

MW 244.29

InChIKey NPUKDXXFDDZOKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.6691

PSA 44.12

MR 68.8695

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.26017

PM7_Total_Energy_ev -2897.96669

PM7_Electronic_Energy_ev -19359.49981

PM7_Dipole_Debye 2.56134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.734

PM7_LUMO_Energy_ev -0.299

PM7_COSMO_Area_square_ang 278.29

PM7_COSMO_Volue_cubic_ang 304.26

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev 9.734

PM7_Energy_Gap_ev 9.435

PM7_Global_Hardness_ev 4.7175

PM7_Global_Softness_ev 0.21197668256491786

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -1.179375

PM7_Electrophilicity_ev 2.667225463698993

OPENEYE_Name ethyl 3-[(1~{R})-1-phenylethyl]imidazole-4-carboxylate

SMILES c1ccc(cc1)C(C)n2cncc2C(=O)OCC

Canonical_SMILES CCOC(=O)c1cncn1[C@@H](c1ccccc1)C

InChI 1/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3

InChI_3D 1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:11,12,13,1,2,3,4,5,6,7,14,8,9,10,15,16,17,18/E:(5,6)(7,8)/rA:34cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;;;s11;s8s12;s6d7;s7s9s14;d10;s10s13;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:.4923,7.053,0;1.3605,6.5568,0;-.3745,6.5542,0;1.3621,5.5516,0;-.3729,5.549,0;;1.3131,.9519,0;.4954,5.0426,0;-.3065,.9519,0;-1.2577,1.2606,0;-3.9029,1.2084,0;1.498,3.2941,0;-2.9517,.8998,0;.498,3.2926,0;1.0014,0,0;.5007,1.5426,0;-1.466,2.2386,0;-2.0006,.5911,0;.4915,7.553,0;1.7928,6.8081,0;-.8075,6.8041,0;1.7962,5.3036,0;-.8063,5.2996,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.0572,.7328,0;-3.7486,1.684,0;-4.3785,1.3628,0;1.4973,3.7941,0;1.998,3.2949,0;1.4988,2.7941,0;-2.7974,1.3754,0;-3.1061,.4242,0;-.002,3.2918,0;

Duplicates DB00292

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00292.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00292.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00292.sdf

Formula	C₁₄H₁₆N₂O₂
MW	244.29
InChIKey	NPUKDXXFDDZOKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.6691
PSA	44.12
MR	68.8695
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.26017
PM7_Total_Energy_ev	-2897.96669
PM7_Electronic_Energy_ev	-19359.49981
PM7_Dipole_Debye	2.56134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.734
PM7_LUMO_Energy_ev	-0.299
PM7_COSMO_Area_square_ang	278.29
PM7_COSMO_Volue_cubic_ang	304.26
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	9.734
PM7_Energy_Gap_ev	9.435
PM7_Global_Hardness_ev	4.7175
PM7_Global_Softness_ev	0.21197668256491786
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-1.179375
PM7_Electrophilicity_ev	2.667225463698993
OPENEYE_Name	ethyl 3-[(1~{R})-1-phenylethyl]imidazole-4-carboxylate
SMILES	c1ccc(cc1)C(C)n2cncc2C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cncn1[C@@H](c1ccccc1)C
InChI	1/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
InChI_3D	1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:11,12,13,1,2,3,4,5,6,7,14,8,9,10,15,16,17,18/E:(5,6)(7,8)/rA:34cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;;;s11;s8s12;s6d7;s7s9s14;d10;s10s13;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:.4923,7.053,0;1.3605,6.5568,0;-.3745,6.5542,0;1.3621,5.5516,0;-.3729,5.549,0;;1.3131,.9519,0;.4954,5.0426,0;-.3065,.9519,0;-1.2577,1.2606,0;-3.9029,1.2084,0;1.498,3.2941,0;-2.9517,.8998,0;.498,3.2926,0;1.0014,0,0;.5007,1.5426,0;-1.466,2.2386,0;-2.0006,.5911,0;.4915,7.553,0;1.7928,6.8081,0;-.8075,6.8041,0;1.7962,5.3036,0;-.8063,5.2996,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.0572,.7328,0;-3.7486,1.684,0;-4.3785,1.3628,0;1.4973,3.7941,0;1.998,3.2949,0;1.4988,2.7941,0;-2.7974,1.3754,0;-3.1061,.4242,0;-.002,3.2918,0;
Duplicates	DB00292
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00292.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00292.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00292.sdf