CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197781 (2540673)

Formula C₁₇H₁₇BrN₂O

MW 345.24

InChIKey LLRCXNPQZPBECD-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 5

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 1

XLogP3 0

XLogP 5.48

logP 5.1713

PSA 37.91

MR 90.1427

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.47973

PM7_Total_Energy_ev -3206.87135

PM7_Electronic_Energy_ev -21728.06691

PM7_Dipole_Debye 5.92651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 341.11

PM7_COSMO_Volue_cubic_ang 359.84

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 7.954

PM7_Global_Hardness_ev 3.977

PM7_Global_Softness_ev 0.25144581342720645

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -0.99425

PM7_Electrophilicity_ev 2.9232692984661806

OPENEYE_Name 6-bromo-2-(4-butoxyphenyl)-1~{H}-benzimidazole

SMILES c1cc(ccc1c2nc3ccc(cc3[nH]2)Br)OCCCC

Canonical_SMILES CCCCOc1ccc(cc1)c1nc2c([nH]1)cc(cc2)Br

InChI 1/C17H17BrN2O/c1-2-3-10-21-14-7-4-12(5-8-14)17-19-15-9-6-13(18)11-16(15)20-17/h4-9,11H,2-3,10H2,1H3,(H,19,20)/f/h20H

InChI_3D 1S/C17H17BrN2O/c1-2-3-10-21-14-7-4-12(5-8-14)17-19-15-9-6-13(18)11-16(15)20-17/h4-9,11H,2-3,10H2,1H3,(H,19,20)

AuxInfo 1/1/N:14,15,16,1,2,6,4,5,3,17,7,8,12,11,9,10,13,21,18,19,20/E:(4,5)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s8;;s14;s15;s16;s9d13;s10s13;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:4.7834,-.3652,0;4.7832,1.3698,0;.868,-.4979,0;5.7886,-.3652,0;5.7884,1.3698,0;;.868,1.5137,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;0,1.0058,0;3.2858,.5022,0;9.2964,-2.9616,0;8.7964,-2.0956,0;8.2963,-1.2296,0;7.7963,-.3636,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2962,.5024,0;-.8675,1.5033,0;4.5327,-.7979,0;4.5326,1.8024,0;.8677,-.9979,0;6.0373,-.7989,0;6.0371,1.8036,0;-.4327,-.2506,0;.868,2.0137,0;8.8634,-3.2116,0;9.7294,-2.7115,0;9.5464,-3.3945,0;9.2293,-1.8455,0;8.3634,-2.3456,0;8.7293,-.9795,0;7.8633,-1.4796,0;8.2292,-.1135,0;7.3633,-.6136,0;2.8483,1.7923,0;

Duplicates CHEMBL5197781

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197781.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197781.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197781.sdf

Formula	C₁₇H₁₇BrN₂O
MW	345.24
InChIKey	LLRCXNPQZPBECD-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	5
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	1
XLogP3	0
XLogP	5.48
logP	5.1713
PSA	37.91
MR	90.1427
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.47973
PM7_Total_Energy_ev	-3206.87135
PM7_Electronic_Energy_ev	-21728.06691
PM7_Dipole_Debye	5.92651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	341.11
PM7_COSMO_Volue_cubic_ang	359.84
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	7.954
PM7_Global_Hardness_ev	3.977
PM7_Global_Softness_ev	0.25144581342720645
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-0.99425
PM7_Electrophilicity_ev	2.9232692984661806
OPENEYE_Name	6-bromo-2-(4-butoxyphenyl)-1~{H}-benzimidazole
SMILES	c1cc(ccc1c2nc3ccc(cc3[nH]2)Br)OCCCC
Canonical_SMILES	CCCCOc1ccc(cc1)c1nc2c([nH]1)cc(cc2)Br
InChI	1/C17H17BrN2O/c1-2-3-10-21-14-7-4-12(5-8-14)17-19-15-9-6-13(18)11-16(15)20-17/h4-9,11H,2-3,10H2,1H3,(H,19,20)/f/h20H
InChI_3D	1S/C17H17BrN2O/c1-2-3-10-21-14-7-4-12(5-8-14)17-19-15-9-6-13(18)11-16(15)20-17/h4-9,11H,2-3,10H2,1H3,(H,19,20)
AuxInfo	1/1/N:14,15,16,1,2,6,4,5,3,17,7,8,12,11,9,10,13,21,18,19,20/E:(4,5)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s8;;s14;s15;s16;s9d13;s10s13;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:4.7834,-.3652,0;4.7832,1.3698,0;.868,-.4979,0;5.7886,-.3652,0;5.7884,1.3698,0;;.868,1.5137,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;0,1.0058,0;3.2858,.5022,0;9.2964,-2.9616,0;8.7964,-2.0956,0;8.2963,-1.2296,0;7.7963,-.3636,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2962,.5024,0;-.8675,1.5033,0;4.5327,-.7979,0;4.5326,1.8024,0;.8677,-.9979,0;6.0373,-.7989,0;6.0371,1.8036,0;-.4327,-.2506,0;.868,2.0137,0;8.8634,-3.2116,0;9.7294,-2.7115,0;9.5464,-3.3945,0;9.2293,-1.8455,0;8.3634,-2.3456,0;8.7293,-.9795,0;7.8633,-1.4796,0;8.2292,-.1135,0;7.3633,-.6136,0;2.8483,1.7923,0;
Duplicates	CHEMBL5197781
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197781.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197781.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197781.sdf