CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09202_p0 (8851)

Formula C₁₃H₁₆N₂O

MW 216.28

InChIKey YAORIDZYZDUZCM-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.7089

PSA 33.62

MR 71.4347

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.03845

PM7_Total_Energy_ev -2478.53974

PM7_Electronic_Energy_ev -16103.35592

PM7_Dipole_Debye 2.84333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev 0.026

PM7_COSMO_Area_square_ang 257.41

PM7_COSMO_Volue_cubic_ang 277.37

PM7_Electron_Affinity_ev -0.026

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -4.344

PM7_Electronigativity_ev 4.344

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 2.1590773455377574

OPENEYE_Name 2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-1~{H}-imidazole

SMILES c1ccc(c(c1)C2CC2)OCC3=NCCN3

Canonical_SMILES C1CN=C(N1)COc1ccccc1C1CC1

InChI 1/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15)/f/h14H

InChI_3D 1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,8,9,10,11,13,12,5,6,7,14,15,16/E:(5,6)(7,8)(14,15)/F:1,2,3,4,8,9,11,10,13,12,5,6,7,15,14,16/E:(5,6)/rA:32nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;s5s8s9;s7;d7s10;s7s11;s6s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;/rC:5.4505,-.4499,0;4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;3.9583,.8973,0;1.3131,.9519,0;6.2888,2.8726,0;5.8234,3.7578,0;;-.3065,.9519,0;5.2876,2.9112,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;5.8216,-.785,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;6.765,3.0251,0;6.3564,2.3772,0;5.4536,4.0943,0;6.2189,4.0636,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.825,3.1008,0;2.1107,1.7354,0;2.4184,.7839,0;.4999,2.0426,0;

Duplicates DB09202_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09202_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09202_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09202_p0.sdf

Formula	C₁₃H₁₆N₂O
MW	216.28
InChIKey	YAORIDZYZDUZCM-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.7089
PSA	33.62
MR	71.4347
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.03845
PM7_Total_Energy_ev	-2478.53974
PM7_Electronic_Energy_ev	-16103.35592
PM7_Dipole_Debye	2.84333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	0.026
PM7_COSMO_Area_square_ang	257.41
PM7_COSMO_Volue_cubic_ang	277.37
PM7_Electron_Affinity_ev	-0.026
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-4.344
PM7_Electronigativity_ev	4.344
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	2.1590773455377574
OPENEYE_Name	2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-1~{H}-imidazole
SMILES	c1ccc(c(c1)C2CC2)OCC3=NCCN3
Canonical_SMILES	C1CN=C(N1)COc1ccccc1C1CC1
InChI	1/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15)/f/h14H
InChI_3D	1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,8,9,10,11,13,12,5,6,7,14,15,16/E:(5,6)(7,8)(14,15)/F:1,2,3,4,8,9,11,10,13,12,5,6,7,15,14,16/E:(5,6)/rA:32nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;s5s8s9;s7;d7s10;s7s11;s6s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;/rC:5.4505,-.4499,0;4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;3.9583,.8973,0;1.3131,.9519,0;6.2888,2.8726,0;5.8234,3.7578,0;;-.3065,.9519,0;5.2876,2.9112,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;5.8216,-.785,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;6.765,3.0251,0;6.3564,2.3772,0;5.4536,4.0943,0;6.2189,4.0636,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.825,3.1008,0;2.1107,1.7354,0;2.4184,.7839,0;.4999,2.0426,0;
Duplicates	DB09202_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09202_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09202_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09202_p0.sdf