CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112084_t1 (13219)

Formula C₁₁H₂₀N₂O

MW 196.29

InChIKey ZILNBNQXSUAOGP-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.405

PSA 37.91

MR 58.2877

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.81252

PM7_Total_Energy_ev -2288.80986

PM7_Electronic_Energy_ev -13732.97256

PM7_Dipole_Debye 5.2746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev 0.721

PM7_COSMO_Area_square_ang 267.75

PM7_COSMO_Volue_cubic_ang 272.32

PM7_Electron_Affinity_ev -0.721

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 10.108

PM7_Global_Hardness_ev 5.054

PM7_Global_Softness_ev 0.19786307874950534

PM7_Chemical_Potential_ev -4.333

PM7_Electronigativity_ev 4.333

PM7_Back_Donation_Energy_ev -1.2635

PM7_Electrophilicity_ev 1.8574286703601108

OPENEYE_Name 5-(3-isopentyloxypropyl)-1~{H}-imidazole

SMILES c1c([nH]cn1)CCCOCCC(C)C

Canonical_SMILES CC(CCOCCCc1cnc[nH]1)C

InChI 1/C11H20N2O/c1-10(2)5-7-14-6-3-4-11-8-12-9-13-11/h8-10H,3-7H2,1-2H3,(H,12,13)/f/h13H

InChI_3D 1S/C11H20N2O/c1-10(2)5-7-14-6-3-4-11-8-12-9-13-11/h8-10H,3-7H2,1-2H3,(H,12,13)

AuxInfo 1/1/N:4,5,7,6,8,9,10,1,2,11,3,13,12,14/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;s3;s6;;s7;s8;s4s5s8;s2s3;s1d2;s9s10;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.8718,-4.5237,0;-4.1316,-5.1662,0;-1.9711,1.492,0;-2.2797,.5409,0;-3.5143,-3.2638,0;-2.5884,-.4103,0;-3.2057,-2.3127,0;-3.823,-4.215,0;.5007,1.5426,0;1.0014,0,0;-2.897,-1.3615,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.7175,-4.0481,0;-3.0261,-4.9993,0;-2.3962,-4.678,0;-3.656,-5.3205,0;-4.6072,-5.0119,0;-4.2859,-5.6418,0;-2.4466,1.6464,0;-1.8167,1.9676,0;-1.8041,.3865,0;-2.7553,.6952,0;-3.0387,-3.4182,0;-3.9899,-3.1095,0;-2.1128,-.5646,0;-3.0639,-.256,0;-3.6812,-2.1583,0;-2.7301,-2.467,0;-4.2985,-4.0607,0;.4999,2.0426,0;

Duplicates CHEMBL112084_t1;CHEMBL2145444_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112084_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112084_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112084_t1.sdf

Formula	C₁₁H₂₀N₂O
MW	196.29
InChIKey	ZILNBNQXSUAOGP-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.405
PSA	37.91
MR	58.2877
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.81252
PM7_Total_Energy_ev	-2288.80986
PM7_Electronic_Energy_ev	-13732.97256
PM7_Dipole_Debye	5.2746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	0.721
PM7_COSMO_Area_square_ang	267.75
PM7_COSMO_Volue_cubic_ang	272.32
PM7_Electron_Affinity_ev	-0.721
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	10.108
PM7_Global_Hardness_ev	5.054
PM7_Global_Softness_ev	0.19786307874950534
PM7_Chemical_Potential_ev	-4.333
PM7_Electronigativity_ev	4.333
PM7_Back_Donation_Energy_ev	-1.2635
PM7_Electrophilicity_ev	1.8574286703601108
OPENEYE_Name	5-(3-isopentyloxypropyl)-1~{H}-imidazole
SMILES	c1c([nH]cn1)CCCOCCC(C)C
Canonical_SMILES	CC(CCOCCCc1cnc[nH]1)C
InChI	1/C11H20N2O/c1-10(2)5-7-14-6-3-4-11-8-12-9-13-11/h8-10H,3-7H2,1-2H3,(H,12,13)/f/h13H
InChI_3D	1S/C11H20N2O/c1-10(2)5-7-14-6-3-4-11-8-12-9-13-11/h8-10H,3-7H2,1-2H3,(H,12,13)
AuxInfo	1/1/N:4,5,7,6,8,9,10,1,2,11,3,13,12,14/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;s3;s6;;s7;s8;s4s5s8;s2s3;s1d2;s9s10;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.8718,-4.5237,0;-4.1316,-5.1662,0;-1.9711,1.492,0;-2.2797,.5409,0;-3.5143,-3.2638,0;-2.5884,-.4103,0;-3.2057,-2.3127,0;-3.823,-4.215,0;.5007,1.5426,0;1.0014,0,0;-2.897,-1.3615,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.7175,-4.0481,0;-3.0261,-4.9993,0;-2.3962,-4.678,0;-3.656,-5.3205,0;-4.6072,-5.0119,0;-4.2859,-5.6418,0;-2.4466,1.6464,0;-1.8167,1.9676,0;-1.8041,.3865,0;-2.7553,.6952,0;-3.0387,-3.4182,0;-3.9899,-3.1095,0;-2.1128,-.5646,0;-3.0639,-.256,0;-3.6812,-2.1583,0;-2.7301,-2.467,0;-4.2985,-4.0607,0;.4999,2.0426,0;
Duplicates	CHEMBL112084_t1;CHEMBL2145444_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112084_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112084_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112084_t1.sdf