CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110258_t1 (11083)

Formula C₁₂H₁₃BrN₂O

MW 281.15

InChIKey NFXLIPMYVHHCMM-YAQRNVERNA-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 16.83225

PM7_Total_Energy_ev -2538.70894

PM7_Electronic_Energy_ev -14913.7398

PM7_Dipole_Debye 4.64612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev -0.348

PM7_COSMO_Area_square_ang 276.31

PM7_COSMO_Volue_cubic_ang 286.27

PM7_Electron_Affinity_ev 0.348

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 9.022

PM7_Global_Hardness_ev 4.511

PM7_Global_Softness_ev 0.22168033695411218

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -1.12775

PM7_Electrophilicity_ev 2.6169231877632453

OPENEYE_Name 5-[3-(3-bromophenoxy)propyl]-1~{H}-imidazole

SMILES c1cc(cc(c1)Br)OCCCc2cnc[nH]2

Canonical_SMILES Brc1cccc(c1)OCCCc1cnc[nH]1

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/h15H

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;s6s9;s5d6;s7s12;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;/rC:-5.4828,4.4518,0;-5.2702,3.4746,0;-4.737,5.1258,0;-3.5737,3.8386,0;;1.3131,.9519,0;-4.3195,3.1646,0;-3.7787,4.8226,0;-.3065,.9519,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;.5007,1.5426,0;1.0014,0,0;-4.1112,2.1865,0;-3.0368,5.4931,0;-5.9588,4.6047,0;-5.6412,3.1394,0;-4.8433,5.6143,0;-3.0984,3.6835,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;

Duplicates CHEMBL110258_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110258_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110258_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110258_t1.sdf

Formula	C₁₂H₁₃BrN₂O
MW	281.15
InChIKey	NFXLIPMYVHHCMM-YAQRNVERNA-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	16.83225
PM7_Total_Energy_ev	-2538.70894
PM7_Electronic_Energy_ev	-14913.7398
PM7_Dipole_Debye	4.64612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	-0.348
PM7_COSMO_Area_square_ang	276.31
PM7_COSMO_Volue_cubic_ang	286.27
PM7_Electron_Affinity_ev	0.348
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	9.022
PM7_Global_Hardness_ev	4.511
PM7_Global_Softness_ev	0.22168033695411218
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-1.12775
PM7_Electrophilicity_ev	2.6169231877632453
OPENEYE_Name	5-[3-(3-bromophenoxy)propyl]-1~{H}-imidazole
SMILES	c1cc(cc(c1)Br)OCCCc2cnc[nH]2
Canonical_SMILES	Brc1cccc(c1)OCCCc1cnc[nH]1
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/h15H
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;s6s9;s5d6;s7s12;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;/rC:-5.4828,4.4518,0;-5.2702,3.4746,0;-4.737,5.1258,0;-3.5737,3.8386,0;;1.3131,.9519,0;-4.3195,3.1646,0;-3.7787,4.8226,0;-.3065,.9519,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;.5007,1.5426,0;1.0014,0,0;-4.1112,2.1865,0;-3.0368,5.4931,0;-5.9588,4.6047,0;-5.6412,3.1394,0;-4.8433,5.6143,0;-3.0984,3.6835,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;
Duplicates	CHEMBL110258_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110258_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110258_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110258_t1.sdf