CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110258_t0 (11082)

Formula C₁₂H₁₃BrN₂O

MW 281.15

InChIKey NFXLIPMYVHHCMM-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.1838

PSA 37.91

MR 66.8807

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.02424

PM7_Total_Energy_ev -2538.70243

PM7_Electronic_Energy_ev -14893.77695

PM7_Dipole_Debye 5.52812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -0.212

PM7_COSMO_Area_square_ang 275.87

PM7_COSMO_Volue_cubic_ang 284.47

PM7_Electron_Affinity_ev 0.212

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 9.004

PM7_Global_Hardness_ev 4.502

PM7_Global_Softness_ev 0.22212350066637052

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -1.1255

PM7_Electrophilicity_ev 2.4679915593069746

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

SMILES c1cc(cc(c1)Br)OCCCc2c[nH]cn2

Canonical_SMILES Brc1cccc(c1)OCCCc1c[nH]cn1

InChI 1/C12H13BrN2O/c13-10-3-1-5-12(7-10)16-6-2-4-11-8-14-9-15-11/h1,3,5,7-9H,2,4,6H2,(H,14,15)/f/h14H

InChI_3D 1S/C12H13BrN2O/c13-10-3-1-5-12(7-10)16-6-2-4-11-8-14-9-15-11/h1,3,5,7-9H,2,4,6H2,(H,14,15)

AuxInfo 1/1/N:1,11,3,10,2,12,4,5,6,8,9,7,16,14,13,15/F:m/rA:29nCCCCCCCCCCCCNNOBrHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5;s9;s10;s11;d6s9;s5s6;s7s12;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s14;/rC:-4.6282,-4.7849,0;-3.6334,-4.8864,0;-5.0372,-3.8666,0;-3.4523,-3.1608,0;;1.6196,0,0;-3.0433,-4.079,0;-4.4513,-3.0499,0;.3065,-.9519,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;1.3079,-.9519,0;.8072,.5907,0;-2.0489,-4.1848,0;-4.8581,-2.1364,0;-4.9215,-5.1899,0;-3.4299,-5.3432,0;-5.5346,-3.8159,0;-3.1572,-2.7571,0;-.4756,.1543,0;2.0953,.1539,0;.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;.8064,1.0907,0;

Duplicates CHEMBL110258_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110258_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110258_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110258_t0.sdf

Formula	C₁₂H₁₃BrN₂O
MW	281.15
InChIKey	NFXLIPMYVHHCMM-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.1838
PSA	37.91
MR	66.8807
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.02424
PM7_Total_Energy_ev	-2538.70243
PM7_Electronic_Energy_ev	-14893.77695
PM7_Dipole_Debye	5.52812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-0.212
PM7_COSMO_Area_square_ang	275.87
PM7_COSMO_Volue_cubic_ang	284.47
PM7_Electron_Affinity_ev	0.212
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	9.004
PM7_Global_Hardness_ev	4.502
PM7_Global_Softness_ev	0.22212350066637052
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-1.1255
PM7_Electrophilicity_ev	2.4679915593069746
OPENEYE_Name	4-[3-(3-bromophenoxy)propyl]-1~{H}-imidazole
SMILES	c1cc(cc(c1)Br)OCCCc2c[nH]cn2
Canonical_SMILES	Brc1cccc(c1)OCCCc1c[nH]cn1
InChI	1/C12H13BrN2O/c13-10-3-1-5-12(7-10)16-6-2-4-11-8-14-9-15-11/h1,3,5,7-9H,2,4,6H2,(H,14,15)/f/h14H
InChI_3D	1S/C12H13BrN2O/c13-10-3-1-5-12(7-10)16-6-2-4-11-8-14-9-15-11/h1,3,5,7-9H,2,4,6H2,(H,14,15)
AuxInfo	1/1/N:1,11,3,10,2,12,4,5,6,8,9,7,16,14,13,15/F:m/rA:29nCCCCCCCCCCCCNNOBrHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5;s9;s10;s11;d6s9;s5s6;s7s12;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s14;/rC:-4.6282,-4.7849,0;-3.6334,-4.8864,0;-5.0372,-3.8666,0;-3.4523,-3.1608,0;;1.6196,0,0;-3.0433,-4.079,0;-4.4513,-3.0499,0;.3065,-.9519,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;1.3079,-.9519,0;.8072,.5907,0;-2.0489,-4.1848,0;-4.8581,-2.1364,0;-4.9215,-5.1899,0;-3.4299,-5.3432,0;-5.5346,-3.8159,0;-3.1572,-2.7571,0;-.4756,.1543,0;2.0953,.1539,0;.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;.8064,1.0907,0;
Duplicates	CHEMBL110258_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110258_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110258_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110258_t0.sdf