CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110098_t0 (10889)

Formula C₁₂H₂₂N₂O

MW 210.32

InChIKey XKVNWOVCWRDXSL-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 37

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 2.45

logP 2.7951

PSA 37.91

MR 62.8347

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.21051

PM7_Total_Energy_ev -2438.77865

PM7_Electronic_Energy_ev -15407.13825

PM7_Dipole_Debye 3.21347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev 0.722

PM7_COSMO_Area_square_ang 281.31

PM7_COSMO_Volue_cubic_ang 293.3

PM7_Electron_Affinity_ev -0.722

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 10.103

PM7_Global_Hardness_ev 5.0515

PM7_Global_Softness_ev 0.1979610016826685

PM7_Chemical_Potential_ev -4.3295

PM7_Electronigativity_ev 4.3295

PM7_Back_Donation_Energy_ev -1.262875

PM7_Electrophilicity_ev 1.855346951400574

OPENEYE_Name 4-[3-(3,3-dimethylbutoxy)propyl]-1~{H}-imidazole

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

Canonical_SMILES CC(CCOCCCc1c[nH]cn1)(C)C

InChI 1/C12H22N2O/c1-12(2,3)6-8-15-7-4-5-11-9-13-10-14-11/h9-10H,4-8H2,1-3H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H22N2O/c1-12(2,3)6-8-15-7-4-5-11-9-13-10-14-11/h9-10H,4-8H2,1-3H3,(H,13,14)

AuxInfo 1/1/N:4,5,6,8,7,9,10,11,1,2,3,12,14,13,15/E:(1,2,3)/F:m/E:m/rA:37nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s7;;s8;s9;s4s5s6s9;d2s3;s1s2;s10s11;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;1.6196,0,0;.3065,-.9519,0;-4.4044,-7.4178,0;-4.6237,-6.0207,0;-3.0073,-7.1984,0;-.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;-4.0003,-7.7122,0;-4.8085,-7.1234,0;-4.6988,-7.8219,0;-4.9182,-6.4248,0;-4.3293,-5.6166,0;-5.0279,-5.7263,0;-2.7128,-6.7943,0;-3.3017,-7.6025,0;-2.6032,-7.4928,0;.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;.8064,1.0907,0;

Duplicates CHEMBL110098_t0;CHEMBL2145443_m2_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110098_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110098_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110098_t0.sdf

Formula	C₁₂H₂₂N₂O
MW	210.32
InChIKey	XKVNWOVCWRDXSL-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	37
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	2.45
logP	2.7951
PSA	37.91
MR	62.8347
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.21051
PM7_Total_Energy_ev	-2438.77865
PM7_Electronic_Energy_ev	-15407.13825
PM7_Dipole_Debye	3.21347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	0.722
PM7_COSMO_Area_square_ang	281.31
PM7_COSMO_Volue_cubic_ang	293.3
PM7_Electron_Affinity_ev	-0.722
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	10.103
PM7_Global_Hardness_ev	5.0515
PM7_Global_Softness_ev	0.1979610016826685
PM7_Chemical_Potential_ev	-4.3295
PM7_Electronigativity_ev	4.3295
PM7_Back_Donation_Energy_ev	-1.262875
PM7_Electrophilicity_ev	1.855346951400574
OPENEYE_Name	4-[3-(3,3-dimethylbutoxy)propyl]-1~{H}-imidazole
SMILES	c1c(nc[nH]1)CCCOCCC(C)(C)C
Canonical_SMILES	CC(CCOCCCc1c[nH]cn1)(C)C
InChI	1/C12H22N2O/c1-12(2,3)6-8-15-7-4-5-11-9-13-10-14-11/h9-10H,4-8H2,1-3H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H22N2O/c1-12(2,3)6-8-15-7-4-5-11-9-13-10-14-11/h9-10H,4-8H2,1-3H3,(H,13,14)
AuxInfo	1/1/N:4,5,6,8,7,9,10,11,1,2,3,12,14,13,15/E:(1,2,3)/F:m/E:m/rA:37nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s7;;s8;s9;s4s5s6s9;d2s3;s1s2;s10s11;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;1.6196,0,0;.3065,-.9519,0;-4.4044,-7.4178,0;-4.6237,-6.0207,0;-3.0073,-7.1984,0;-.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;-4.0003,-7.7122,0;-4.8085,-7.1234,0;-4.6988,-7.8219,0;-4.9182,-6.4248,0;-4.3293,-5.6166,0;-5.0279,-5.7263,0;-2.7128,-6.7943,0;-3.3017,-7.6025,0;-2.6032,-7.4928,0;.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;.8064,1.0907,0;
Duplicates	CHEMBL110098_t0;CHEMBL2145443_m2_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110098_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110098_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110098_t0.sdf