CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112084_t0 (13218)

Formula C₁₁H₂₀N₂O

MW 196.29

InChIKey ZILNBNQXSUAOGP-XWKXFZRBNA-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 -36.11287

PM7_Total_Energy_ev -2288.78138

PM7_Electronic_Energy_ev -13710.6843

PM7_Dipole_Debye 3.26175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev 0.718

PM7_COSMO_Area_square_ang 267.62

PM7_COSMO_Volue_cubic_ang 271.04

PM7_Electron_Affinity_ev -0.718

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 10.103

PM7_Global_Hardness_ev 5.0515

PM7_Global_Softness_ev 0.1979610016826685

PM7_Chemical_Potential_ev -4.3335

PM7_Electronigativity_ev 4.3335

PM7_Back_Donation_Energy_ev -1.262875

PM7_Electrophilicity_ev 1.858776823715728

OPENEYE_Name 4-(3-isopentyloxypropyl)-1~{H}-imidazole

SMILES c1c(nc[nH]1)CCCOCCC(C)C

Canonical_SMILES CC(CCOCCCc1c[nH]cn1)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/h12H

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;d2s3;s1s2;s9s10;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;1.6196,0,0;.3065,-.9519,0;-3.0073,-7.1984,0;-4.4044,-7.4178,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-3.2267,-5.8013,0;-1.4601,-3.3766,0;-2.6378,-4.9931,0;-3.8155,-6.6096,0;1.3079,-.9519,0;.8072,.5907,0;-2.0489,-4.1848,0;-.4756,.1543,0;2.0953,.1539,0;-2.7128,-6.7943,0;-3.3017,-7.6025,0;-2.6032,-7.4928,0;-4.0003,-7.7122,0;-4.8085,-7.1234,0;-4.6988,-7.8219,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-2.8225,-6.0957,0;-3.6308,-5.5069,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-3.0419,-4.6987,0;-2.2337,-5.2875,0;-4.2196,-6.3151,0;.8064,1.0907,0;

Duplicates CHEMBL112084_t0;CHEMBL2145444_m2_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112084_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112084_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112084_t0.sdf

Formula	C₁₁H₂₀N₂O
MW	196.29
InChIKey	ZILNBNQXSUAOGP-XWKXFZRBNA-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	-36.11287
PM7_Total_Energy_ev	-2288.78138
PM7_Electronic_Energy_ev	-13710.6843
PM7_Dipole_Debye	3.26175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	0.718
PM7_COSMO_Area_square_ang	267.62
PM7_COSMO_Volue_cubic_ang	271.04
PM7_Electron_Affinity_ev	-0.718
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	10.103
PM7_Global_Hardness_ev	5.0515
PM7_Global_Softness_ev	0.1979610016826685
PM7_Chemical_Potential_ev	-4.3335
PM7_Electronigativity_ev	4.3335
PM7_Back_Donation_Energy_ev	-1.262875
PM7_Electrophilicity_ev	1.858776823715728
OPENEYE_Name	4-(3-isopentyloxypropyl)-1~{H}-imidazole
SMILES	c1c(nc[nH]1)CCCOCCC(C)C
Canonical_SMILES	CC(CCOCCCc1c[nH]cn1)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/h12H
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;d2s3;s1s2;s9s10;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;1.6196,0,0;.3065,-.9519,0;-3.0073,-7.1984,0;-4.4044,-7.4178,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-3.2267,-5.8013,0;-1.4601,-3.3766,0;-2.6378,-4.9931,0;-3.8155,-6.6096,0;1.3079,-.9519,0;.8072,.5907,0;-2.0489,-4.1848,0;-.4756,.1543,0;2.0953,.1539,0;-2.7128,-6.7943,0;-3.3017,-7.6025,0;-2.6032,-7.4928,0;-4.0003,-7.7122,0;-4.8085,-7.1234,0;-4.6988,-7.8219,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-2.8225,-6.0957,0;-3.6308,-5.5069,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-3.0419,-4.6987,0;-2.2337,-5.2875,0;-4.2196,-6.3151,0;.8064,1.0907,0;
Duplicates	CHEMBL112084_t0;CHEMBL2145444_m2_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112084_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112084_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112084_t0.sdf