CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109808_t0 (10566)

Formula C₁₀H₁₈N₂O

MW 182.27

InChIKey UGCARVZTSWHUTP-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 5

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 1.4

logP 2.0149

PSA 37.91

MR 53.4807

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.21279

PM7_Total_Energy_ev -2138.82105

PM7_Electronic_Energy_ev -12404.12137

PM7_Dipole_Debye 3.31632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev 0.715

PM7_COSMO_Area_square_ang 249.15

PM7_COSMO_Volue_cubic_ang 250.77

PM7_Electron_Affinity_ev -0.715

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 10.103

PM7_Global_Hardness_ev 5.0515

PM7_Global_Softness_ev 0.1979610016826685

PM7_Chemical_Potential_ev -4.3365

PM7_Electronigativity_ev 4.3365

PM7_Back_Donation_Energy_ev -1.262875

PM7_Electrophilicity_ev 1.861351306542611

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

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

Canonical_SMILES CC(COCCCc1c[nH]cn1)C

InChI 1/C10H18N2O/c1-9(2)7-13-5-3-4-10-6-11-8-12-10/h6,8-9H,3-5,7H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H18N2O/c1-9(2)7-13-5-3-4-10-6-11-8-12-10/h6,8-9H,3-5,7H2,1-2H3,(H,11,12)

AuxInfo 1/1/N:4,5,7,6,8,1,9,2,10,3,12,11,13/E:(1,2)/F:m/E:m/rA:31nCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d1;;;s3;s6;s7;;s4s5s9;d2s3;s1s2;s8s9;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;1.6196,0,0;.3065,-.9519,0;-2.4184,-6.3902,0;-3.8155,-6.6096,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.6378,-4.9931,0;-3.2267,-5.8013,0;1.3079,-.9519,0;.8072,.5907,0;-2.0489,-4.1848,0;-.4756,.1543,0;2.0953,.1539,0;-2.124,-5.9861,0;-2.7128,-6.7943,0;-2.0143,-6.6846,0;-3.4114,-6.904,0;-4.2196,-6.3151,0;-4.1099,-7.0137,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-3.0419,-4.6987,0;-2.2337,-5.2875,0;-3.6308,-5.5069,0;.8064,1.0907,0;

Duplicates CHEMBL109808_t0;CHEMBL2145441_m2_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109808_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109808_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109808_t0.sdf

Formula	C₁₀H₁₈N₂O
MW	182.27
InChIKey	UGCARVZTSWHUTP-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	5
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	1.4
logP	2.0149
PSA	37.91
MR	53.4807
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.21279
PM7_Total_Energy_ev	-2138.82105
PM7_Electronic_Energy_ev	-12404.12137
PM7_Dipole_Debye	3.31632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	0.715
PM7_COSMO_Area_square_ang	249.15
PM7_COSMO_Volue_cubic_ang	250.77
PM7_Electron_Affinity_ev	-0.715
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	10.103
PM7_Global_Hardness_ev	5.0515
PM7_Global_Softness_ev	0.1979610016826685
PM7_Chemical_Potential_ev	-4.3365
PM7_Electronigativity_ev	4.3365
PM7_Back_Donation_Energy_ev	-1.262875
PM7_Electrophilicity_ev	1.861351306542611
OPENEYE_Name	4-(3-isobutoxypropyl)-1~{H}-imidazole
SMILES	c1c(nc[nH]1)CCCOCC(C)C
Canonical_SMILES	CC(COCCCc1c[nH]cn1)C
InChI	1/C10H18N2O/c1-9(2)7-13-5-3-4-10-6-11-8-12-10/h6,8-9H,3-5,7H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H18N2O/c1-9(2)7-13-5-3-4-10-6-11-8-12-10/h6,8-9H,3-5,7H2,1-2H3,(H,11,12)
AuxInfo	1/1/N:4,5,7,6,8,1,9,2,10,3,12,11,13/E:(1,2)/F:m/E:m/rA:31nCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d1;;;s3;s6;s7;;s4s5s9;d2s3;s1s2;s8s9;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;1.6196,0,0;.3065,-.9519,0;-2.4184,-6.3902,0;-3.8155,-6.6096,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.6378,-4.9931,0;-3.2267,-5.8013,0;1.3079,-.9519,0;.8072,.5907,0;-2.0489,-4.1848,0;-.4756,.1543,0;2.0953,.1539,0;-2.124,-5.9861,0;-2.7128,-6.7943,0;-2.0143,-6.6846,0;-3.4114,-6.904,0;-4.2196,-6.3151,0;-4.1099,-7.0137,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-3.0419,-4.6987,0;-2.2337,-5.2875,0;-3.6308,-5.5069,0;.8064,1.0907,0;
Duplicates	CHEMBL109808_t0;CHEMBL2145441_m2_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109808_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109808_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109808_t0.sdf