CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107943_m2 (8502)

Formula C₁₆H₁₂BrN₂

MW 312.19

InChIKey KWOZUVIPJFWAIN-PQOAUWDENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 4.0613

PSA 19.67

MR 84.6017

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 241.5786

PM7_Total_Energy_ev -2714.3795

PM7_Electronic_Energy_ev -18812.25278

PM7_Dipole_Debye 10.18447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.956

PM7_LUMO_Energy_ev -5.675

PM7_COSMO_Area_square_ang 279.34

PM7_COSMO_Volue_cubic_ang 308.86

PM7_Electron_Affinity_ev 5.675

PM7_Ionization_Energy_ev 11.956

PM7_Energy_Gap_ev 6.281

PM7_Global_Hardness_ev 3.1405

PM7_Global_Softness_ev 0.31842063365706097

PM7_Chemical_Potential_ev -8.8155

PM7_Electronigativity_ev 8.8155

PM7_Back_Donation_Energy_ev -0.785125

PM7_Electrophilicity_ev 12.372717759910842

OPENEYE_Name 7-bromo-5-methyl-10~{H}-indolo[3,2-b]quinolin-5-ium

SMILES c1ccc2c(c1)cc3c([n+]2C)c4cc(ccc4[nH]3)Br

Canonical_SMILES Brc1ccc2c(c1)c1c([nH]2)cc2c([n+]1C)cccc2

InChI 1/C16H11BrN2/c1-19-15-5-3-2-4-10(15)8-14-16(19)12-9-11(17)6-7-13(12)18-14/h2-9H,1H3/p+1/fC16H12BrN2/h18H/q+1

InChI_3D 1S/C16H11BrN2/c1-19-15-5-3-2-4-10(15)8-14-16(19)12-9-11(17)6-7-13(12)18-14/h2-9H,1H3/p+1

AuxInfo 1/5/N:16,1,2,3,5,6,4,7,8,9,15,10,11,12,13,14,19,17,18/F:m/rA:31nCCCCCCCCCCCCCCCCNN+BrHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s8;s4d10;d7;d5s9;s10s12;s6d8;;s11s12;s13d14s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;/rC:;.0042,-1.0111,0;.8719,.5038,0;6.0808,.5048,0;.8754,-1.5086,0;6.9498,.007,0;2.6115,.5047,0;6.0818,-1.5041,0;1.7424,.0018,0;5.2135,-1.0018,0;5.2154,.0036,0;3.4792,.0014,0;1.7418,-1.0055,0;3.4762,-1.004,0;6.9528,-1.0022,0;2.6114,-2.5042,0;4.3407,.5126,0;2.6102,-1.5042,0;7.8194,-1.5013,0;-.4336,.249,0;-.4277,-1.263,0;.8717,1.0038,0;6.0796,1.0048,0;.8772,-2.0086,0;7.382,.2584,0;2.6118,1.0047,0;6.0814,-2.0041,0;3.1114,-2.5036,0;2.1114,-2.5048,0;2.6121,-3.0042,0;4.3386,1.0126,0;

Duplicates CHEMBL107943_m2;CHEMBL1179976

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107943_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107943_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107943_m2.sdf

Formula	C₁₆H₁₂BrN₂
MW	312.19
InChIKey	KWOZUVIPJFWAIN-PQOAUWDENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	4.0613
PSA	19.67
MR	84.6017
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	241.5786
PM7_Total_Energy_ev	-2714.3795
PM7_Electronic_Energy_ev	-18812.25278
PM7_Dipole_Debye	10.18447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.956
PM7_LUMO_Energy_ev	-5.675
PM7_COSMO_Area_square_ang	279.34
PM7_COSMO_Volue_cubic_ang	308.86
PM7_Electron_Affinity_ev	5.675
PM7_Ionization_Energy_ev	11.956
PM7_Energy_Gap_ev	6.281
PM7_Global_Hardness_ev	3.1405
PM7_Global_Softness_ev	0.31842063365706097
PM7_Chemical_Potential_ev	-8.8155
PM7_Electronigativity_ev	8.8155
PM7_Back_Donation_Energy_ev	-0.785125
PM7_Electrophilicity_ev	12.372717759910842
OPENEYE_Name	7-bromo-5-methyl-10~{H}-indolo[3,2-b]quinolin-5-ium
SMILES	c1ccc2c(c1)cc3c([n+]2C)c4cc(ccc4[nH]3)Br
Canonical_SMILES	Brc1ccc2c(c1)c1c([nH]2)cc2c([n+]1C)cccc2
InChI	1/C16H11BrN2/c1-19-15-5-3-2-4-10(15)8-14-16(19)12-9-11(17)6-7-13(12)18-14/h2-9H,1H3/p+1/fC16H12BrN2/h18H/q+1
InChI_3D	1S/C16H11BrN2/c1-19-15-5-3-2-4-10(15)8-14-16(19)12-9-11(17)6-7-13(12)18-14/h2-9H,1H3/p+1
AuxInfo	1/5/N:16,1,2,3,5,6,4,7,8,9,15,10,11,12,13,14,19,17,18/F:m/rA:31nCCCCCCCCCCCCCCCCNN+BrHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s8;s4d10;d7;d5s9;s10s12;s6d8;;s11s12;s13d14s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;/rC:;.0042,-1.0111,0;.8719,.5038,0;6.0808,.5048,0;.8754,-1.5086,0;6.9498,.007,0;2.6115,.5047,0;6.0818,-1.5041,0;1.7424,.0018,0;5.2135,-1.0018,0;5.2154,.0036,0;3.4792,.0014,0;1.7418,-1.0055,0;3.4762,-1.004,0;6.9528,-1.0022,0;2.6114,-2.5042,0;4.3407,.5126,0;2.6102,-1.5042,0;7.8194,-1.5013,0;-.4336,.249,0;-.4277,-1.263,0;.8717,1.0038,0;6.0796,1.0048,0;.8772,-2.0086,0;7.382,.2584,0;2.6118,1.0047,0;6.0814,-2.0041,0;3.1114,-2.5036,0;2.1114,-2.5048,0;2.6121,-3.0042,0;4.3386,1.0126,0;
Duplicates	CHEMBL107943_m2;CHEMBL1179976
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107943_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107943_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107943_m2.sdf