CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108661_m2 (9282)

Formula C₁₆H₁₁Cl₂N₂

MW 302.18

InChIKey JSQTYHIYRFYQOA-XLJZMVHENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 20

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 5.54

logP 4.6056

PSA 19.67

MR 86.9217

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 223.3343

PM7_Total_Energy_ev -3012.34182

PM7_Electronic_Energy_ev -20838.68322

PM7_Dipole_Debye 6.84671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.286

PM7_LUMO_Energy_ev -5.82

PM7_COSMO_Area_square_ang 289.3

PM7_COSMO_Volue_cubic_ang 323.1

PM7_Electron_Affinity_ev 5.82

PM7_Ionization_Energy_ev 12.286

PM7_Energy_Gap_ev 6.466

PM7_Global_Hardness_ev 3.233

PM7_Global_Softness_ev 0.30931023816888337

PM7_Chemical_Potential_ev -9.053

PM7_Electronigativity_ev 9.053

PM7_Back_Donation_Energy_ev -0.80825

PM7_Electrophilicity_ev 12.675040055675844

OPENEYE_Name 8,11-dichloro-5-methyl-10~{H}-indolo[3,2-b]quinolin-5-ium

SMILES c1ccc2c(c1)c(c3c([n+]2C)c4ccc(cc4[nH]3)Cl)Cl

Canonical_SMILES Clc1ccc2c(c1)[nH]c1c2[n+](C)c2c(c1Cl)cccc2

InChI 1/C16H10Cl2N2/c1-20-13-5-3-2-4-11(13)14(18)15-16(20)10-7-6-9(17)8-12(10)19-15/h2-8H,1H3/p+1/fC16H11Cl2N2/h19H/q+1

InChI_3D 1S/C16H10Cl2N2/c1-20-13-5-3-2-4-11(13)14(18)15-16(20)10-7-6-9(17)8-12(10)19-15/h2-8H,1H3/p+1

AuxInfo 1/5/N:16,1,2,3,5,6,4,7,14,8,9,10,12,15,11,13,19,20,17,18/F:m/rA:31nCCCCCCCCCCCCCCCCNN+ClClHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4;d3;s7d8;;d5s9;s8s11;s6d7;s9d11;;s10s11;s12d13s16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;/rC:;.0042,-1.0111,0;.8719,.5038,0;6.0818,-1.5041,0;.8754,-1.5086,0;6.9528,-1.0022,0;6.0808,.5048,0;5.2135,-1.0018,0;1.7424,.0018,0;5.2154,.0036,0;3.4792,.0014,0;1.7418,-1.0055,0;3.4762,-1.004,0;6.9498,.007,0;2.6115,.5047,0;2.6124,-3.2542,0;4.3407,.5126,0;2.6102,-1.5042,0;7.8142,.5097,0;2.612,1.5047,0;-.4336,.249,0;-.4277,-1.263,0;.8717,1.0038,0;6.0814,-2.0041,0;.8772,-2.0086,0;7.3861,-1.2517,0;6.0796,1.0048,0;3.1124,-3.2536,0;2.1124,-3.2548,0;2.613,-3.7542,0;4.3386,1.0126,0;

Duplicates CHEMBL108661_m2;CHEMBL189840

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108661_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108661_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108661_m2.sdf

Formula	C₁₆H₁₁Cl₂N₂
MW	302.18
InChIKey	JSQTYHIYRFYQOA-XLJZMVHENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	20
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	5.54
logP	4.6056
PSA	19.67
MR	86.9217
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	223.3343
PM7_Total_Energy_ev	-3012.34182
PM7_Electronic_Energy_ev	-20838.68322
PM7_Dipole_Debye	6.84671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.286
PM7_LUMO_Energy_ev	-5.82
PM7_COSMO_Area_square_ang	289.3
PM7_COSMO_Volue_cubic_ang	323.1
PM7_Electron_Affinity_ev	5.82
PM7_Ionization_Energy_ev	12.286
PM7_Energy_Gap_ev	6.466
PM7_Global_Hardness_ev	3.233
PM7_Global_Softness_ev	0.30931023816888337
PM7_Chemical_Potential_ev	-9.053
PM7_Electronigativity_ev	9.053
PM7_Back_Donation_Energy_ev	-0.80825
PM7_Electrophilicity_ev	12.675040055675844
OPENEYE_Name	8,11-dichloro-5-methyl-10~{H}-indolo[3,2-b]quinolin-5-ium
SMILES	c1ccc2c(c1)c(c3c([n+]2C)c4ccc(cc4[nH]3)Cl)Cl
Canonical_SMILES	Clc1ccc2c(c1)[nH]c1c2[n+](C)c2c(c1Cl)cccc2
InChI	1/C16H10Cl2N2/c1-20-13-5-3-2-4-11(13)14(18)15-16(20)10-7-6-9(17)8-12(10)19-15/h2-8H,1H3/p+1/fC16H11Cl2N2/h19H/q+1
InChI_3D	1S/C16H10Cl2N2/c1-20-13-5-3-2-4-11(13)14(18)15-16(20)10-7-6-9(17)8-12(10)19-15/h2-8H,1H3/p+1
AuxInfo	1/5/N:16,1,2,3,5,6,4,7,14,8,9,10,12,15,11,13,19,20,17,18/F:m/rA:31nCCCCCCCCCCCCCCCCNN+ClClHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4;d3;s7d8;;d5s9;s8s11;s6d7;s9d11;;s10s11;s12d13s16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;/rC:;.0042,-1.0111,0;.8719,.5038,0;6.0818,-1.5041,0;.8754,-1.5086,0;6.9528,-1.0022,0;6.0808,.5048,0;5.2135,-1.0018,0;1.7424,.0018,0;5.2154,.0036,0;3.4792,.0014,0;1.7418,-1.0055,0;3.4762,-1.004,0;6.9498,.007,0;2.6115,.5047,0;2.6124,-3.2542,0;4.3407,.5126,0;2.6102,-1.5042,0;7.8142,.5097,0;2.612,1.5047,0;-.4336,.249,0;-.4277,-1.263,0;.8717,1.0038,0;6.0814,-2.0041,0;.8772,-2.0086,0;7.3861,-1.2517,0;6.0796,1.0048,0;3.1124,-3.2536,0;2.1124,-3.2548,0;2.613,-3.7542,0;4.3386,1.0126,0;
Duplicates	CHEMBL108661_m2;CHEMBL189840
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108661_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108661_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108661_m2.sdf