CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109212 (9887)

Formula C₂₀H₁₈BrN₃O₂

MW 412.29

InChIKey ZXILYRWRAKLTOG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 5.48298

PSA 67.17

MR 106.3

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.81138

PM7_Total_Energy_ev -4069.216

PM7_Electronic_Energy_ev -32527.07505

PM7_Dipole_Debye 4.40095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -1.545

PM7_COSMO_Area_square_ang 378.3

PM7_COSMO_Volue_cubic_ang 444.16

PM7_Electron_Affinity_ev 1.545

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 7.351

PM7_Global_Hardness_ev 3.6755

PM7_Global_Softness_ev 0.2720718269623181

PM7_Chemical_Potential_ev -5.2205

PM7_Electronigativity_ev 5.2205

PM7_Back_Donation_Energy_ev -0.918875

PM7_Electrophilicity_ev 3.7074711263773636

OPENEYE_Name 4-(3-bromoanilino)-6,7-diethoxy-quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3)Br)OCC)OCC

Canonical_SMILES CCOc1cc2c(cc1OCC)ncc(c2Nc1cccc(c1)Br)C#N

InChI 1/C20H18BrN3O2/c1-3-25-18-9-16-17(10-19(18)26-4-2)23-12-13(11-22)20(16)24-15-7-5-6-14(21)8-15/h5-10,12H,3-4H2,1-2H3,(H,23,24)/f/h24H

InChI_3D 1S/C20H18BrN3O2/c1-3-25-18-9-16-17(10-19(18)26-4-2)23-12-13(11-22)20(16)24-15-7-5-6-14(21)8-15/h5-10,12H,3-4H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:17,18,19,20,2,4,3,7,5,6,1,8,9,16,12,10,11,14,15,13,26,21,22,23,24,25/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;s5;s6d14;d4s7;;;s17;s18;t1;d8s11;s12s13;s14s19;s15s20;s16;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:4.3437,-.5122,0;4.3143,-4.2687,0;3.4532,-3.7601,0;5.1883,-3.7722,0;.8707,-.4993,0;.8707,1.5185,0;4.3314,-2.2636,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;5.2013,-2.7672,0;-.8624,-2.5013,0;-2.5966,.5012,0;-.8638,-1.5013,0;-1.732,1.0038,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;6.0708,-2.2733,0;4.31,-4.7687,0;3.0185,-4.0071,0;5.6188,-4.0265,0;.8712,-.9993,0;.8707,2.0185,0;4.3334,-1.7636,0;3.9191,1.2491,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8616,-3.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.0289,.2499,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-1.9833,1.436,0;-1.4808,.5715,0;2.1597,-2.5029,0;

Duplicates CHEMBL109212

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109212.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109212.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109212.sdf

Formula	C₂₀H₁₈BrN₃O₂
MW	412.29
InChIKey	ZXILYRWRAKLTOG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	5.48298
PSA	67.17
MR	106.3
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.81138
PM7_Total_Energy_ev	-4069.216
PM7_Electronic_Energy_ev	-32527.07505
PM7_Dipole_Debye	4.40095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-1.545
PM7_COSMO_Area_square_ang	378.3
PM7_COSMO_Volue_cubic_ang	444.16
PM7_Electron_Affinity_ev	1.545
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	7.351
PM7_Global_Hardness_ev	3.6755
PM7_Global_Softness_ev	0.2720718269623181
PM7_Chemical_Potential_ev	-5.2205
PM7_Electronigativity_ev	5.2205
PM7_Back_Donation_Energy_ev	-0.918875
PM7_Electrophilicity_ev	3.7074711263773636
OPENEYE_Name	4-(3-bromoanilino)-6,7-diethoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3)Br)OCC)OCC
Canonical_SMILES	CCOc1cc2c(cc1OCC)ncc(c2Nc1cccc(c1)Br)C#N
InChI	1/C20H18BrN3O2/c1-3-25-18-9-16-17(10-19(18)26-4-2)23-12-13(11-22)20(16)24-15-7-5-6-14(21)8-15/h5-10,12H,3-4H2,1-2H3,(H,23,24)/f/h24H
InChI_3D	1S/C20H18BrN3O2/c1-3-25-18-9-16-17(10-19(18)26-4-2)23-12-13(11-22)20(16)24-15-7-5-6-14(21)8-15/h5-10,12H,3-4H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:17,18,19,20,2,4,3,7,5,6,1,8,9,16,12,10,11,14,15,13,26,21,22,23,24,25/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;s5;s6d14;d4s7;;;s17;s18;t1;d8s11;s12s13;s14s19;s15s20;s16;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:4.3437,-.5122,0;4.3143,-4.2687,0;3.4532,-3.7601,0;5.1883,-3.7722,0;.8707,-.4993,0;.8707,1.5185,0;4.3314,-2.2636,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;5.2013,-2.7672,0;-.8624,-2.5013,0;-2.5966,.5012,0;-.8638,-1.5013,0;-1.732,1.0038,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;6.0708,-2.2733,0;4.31,-4.7687,0;3.0185,-4.0071,0;5.6188,-4.0265,0;.8712,-.9993,0;.8707,2.0185,0;4.3334,-1.7636,0;3.9191,1.2491,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8616,-3.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.0289,.2499,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-1.9833,1.436,0;-1.4808,.5715,0;2.1597,-2.5029,0;
Duplicates	CHEMBL109212
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109212.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109212.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109212.sdf