CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109808_t1 (10567)

Formula C₁₀H₁₈N₂O

MW 182.27

InChIKey UGCARVZTSWHUTP-XWKXFZRBNA-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 -31.89909

PM7_Total_Energy_ev -2138.84885

PM7_Electronic_Energy_ev -12426.68498

PM7_Dipole_Debye 5.20598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.392

PM7_LUMO_Energy_ev 0.718

PM7_COSMO_Area_square_ang 249.2

PM7_COSMO_Volue_cubic_ang 252.28

PM7_Electron_Affinity_ev -0.718

PM7_Ionization_Energy_ev 9.392

PM7_Energy_Gap_ev 10.11

PM7_Global_Hardness_ev 5.055

PM7_Global_Softness_ev 0.19782393669634027

PM7_Chemical_Potential_ev -4.337

PM7_Electronigativity_ev 4.337

PM7_Back_Donation_Energy_ev -1.26375

PM7_Electrophilicity_ev 1.860491493570722

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

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

Canonical_SMILES CC(COCCCc1cnc[nH]1)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/h12H

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;s2s3;s1d2;s8s9;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-5.7049,3.755,0;-6.9647,3.1125,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-5.0624,2.4952,0;-6.0136,2.8038,0;.5007,1.5426,0;1.0014,0,0;-4.1112,2.1865,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.2293,3.6007,0;-6.1805,3.9093,0;-5.5506,4.2306,0;-6.8104,3.588,0;-7.1191,2.6369,0;-7.4403,3.2668,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-5.2167,2.0196,0;-4.9081,2.9707,0;-6.1679,2.3282,0;.4999,2.0426,0;

Duplicates CHEMBL109808_t1;CHEMBL2145441_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109808_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109808_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109808_t1.sdf

Formula	C₁₀H₁₈N₂O
MW	182.27
InChIKey	UGCARVZTSWHUTP-XWKXFZRBNA-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	-31.89909
PM7_Total_Energy_ev	-2138.84885
PM7_Electronic_Energy_ev	-12426.68498
PM7_Dipole_Debye	5.20598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.392
PM7_LUMO_Energy_ev	0.718
PM7_COSMO_Area_square_ang	249.2
PM7_COSMO_Volue_cubic_ang	252.28
PM7_Electron_Affinity_ev	-0.718
PM7_Ionization_Energy_ev	9.392
PM7_Energy_Gap_ev	10.11
PM7_Global_Hardness_ev	5.055
PM7_Global_Softness_ev	0.19782393669634027
PM7_Chemical_Potential_ev	-4.337
PM7_Electronigativity_ev	4.337
PM7_Back_Donation_Energy_ev	-1.26375
PM7_Electrophilicity_ev	1.860491493570722
OPENEYE_Name	5-(3-isobutoxypropyl)-1~{H}-imidazole
SMILES	c1c([nH]cn1)CCCOCC(C)C
Canonical_SMILES	CC(COCCCc1cnc[nH]1)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/h12H
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;s2s3;s1d2;s8s9;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-5.7049,3.755,0;-6.9647,3.1125,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-5.0624,2.4952,0;-6.0136,2.8038,0;.5007,1.5426,0;1.0014,0,0;-4.1112,2.1865,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.2293,3.6007,0;-6.1805,3.9093,0;-5.5506,4.2306,0;-6.8104,3.588,0;-7.1191,2.6369,0;-7.4403,3.2668,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-5.2167,2.0196,0;-4.9081,2.9707,0;-6.1679,2.3282,0;.4999,2.0426,0;
Duplicates	CHEMBL109808_t1;CHEMBL2145441_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109808_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109808_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109808_t1.sdf