CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09202_p7 (8852)

Formula C₁₃H₁₇N₂O

MW 217.29

InChIKey YAORIDZYZDUZCM-BYTGTUKVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.9231

PSA 45.11

MR 72.3974

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.4451

PM7_Total_Energy_ev -2485.85468

PM7_Electronic_Energy_ev -16462.84253

PM7_Dipole_Debye 12.31344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.956

PM7_LUMO_Energy_ev -4.469

PM7_COSMO_Area_square_ang 258.88

PM7_COSMO_Volue_cubic_ang 278.81

PM7_Electron_Affinity_ev 4.469

PM7_Ionization_Energy_ev 11.956

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -8.2125

PM7_Electronigativity_ev 8.2125

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 9.008301889942567

OPENEYE_Name 2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-1~{H}-imidazol-3-ium

SMILES c1ccc(c(c1)C2CC2)OCC3=[NH+]CCN3

Canonical_SMILES C1C[NH]=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)/p+1/fC13H17N2O/h14-15H/q+1

InChI_3D 1S/C13H17N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10,14-15H,5-9H2

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:m/E:m/rA:33nCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/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;s14;/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;1.2948,-.4048,0;

Duplicates DB09202_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09202_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09202_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09202_p7.sdf

Formula	C₁₃H₁₇N₂O
MW	217.29
InChIKey	YAORIDZYZDUZCM-BYTGTUKVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.9231
PSA	45.11
MR	72.3974
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.4451
PM7_Total_Energy_ev	-2485.85468
PM7_Electronic_Energy_ev	-16462.84253
PM7_Dipole_Debye	12.31344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.956
PM7_LUMO_Energy_ev	-4.469
PM7_COSMO_Area_square_ang	258.88
PM7_COSMO_Volue_cubic_ang	278.81
PM7_Electron_Affinity_ev	4.469
PM7_Ionization_Energy_ev	11.956
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-8.2125
PM7_Electronigativity_ev	8.2125
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	9.008301889942567
OPENEYE_Name	2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-1~{H}-imidazol-3-ium
SMILES	c1ccc(c(c1)C2CC2)OCC3=[NH+]CCN3
Canonical_SMILES	C1C[NH]=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)/p+1/fC13H17N2O/h14-15H/q+1
InChI_3D	1S/C13H17N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10,14-15H,5-9H2
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:m/E:m/rA:33nCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/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;s14;/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;1.2948,-.4048,0;
Duplicates	DB09202_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09202_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09202_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09202_p7.sdf