CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110055 (10842)

Formula C₁₉H₁₆BrN₃O₂

MW 398.26

InChIKey MXOPSZOIOVSYKI-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

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 3.72

logP 5.01118

PSA 67.17

MR 101.652

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.03956

PM7_Total_Energy_ev -3919.14501

PM7_Electronic_Energy_ev -29782.02341

PM7_Dipole_Debye 6.40056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -1.697

PM7_COSMO_Area_square_ang 361.53

PM7_COSMO_Volue_cubic_ang 413.77

PM7_Electron_Affinity_ev 1.697

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.009

PM7_Global_Hardness_ev 3.5045

PM7_Global_Softness_ev 0.28534741047225

PM7_Chemical_Potential_ev -5.2015

PM7_Electronigativity_ev 5.2015

PM7_Back_Donation_Energy_ev -0.876125

PM7_Electrophilicity_ev 3.86012302040234

OPENEYE_Name 4-(4-bromo-3-methyl-anilino)-6,7-dimethoxy-quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)C)Br)OC)OC

Canonical_SMILES N#Cc1cnc2c(c1Nc1ccc(c(c1)C)Br)cc(c(c2)OC)OC

InChI 1/C19H16BrN3O2/c1-11-6-13(4-5-15(11)20)23-19-12(9-21)10-22-16-8-18(25-3)17(24-2)7-14(16)19/h4-8,10H,1-3H3,(H,22,23)/f/h23H

InChI_3D 1S/C19H16BrN3O2/c1-11-6-13(4-5-15(11)20)23-19-12(9-21)10-22-16-8-18(25-3)17(24-2)7-14(16)19/h4-8,10H,1-3H3,(H,22,23)

AuxInfo 1/1/N:17,18,19,2,3,5,4,6,1,7,10,8,12,9,16,11,14,15,13,25,20,21,22,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;s5;d6s9;s2d5;d8s9;s4;s6d14;s3d10;s10;;;t1;d7s11;s12s13;s14s18;s15s19;s16;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:4.3437,-.5122,0;4.3248,-2.2624,0;5.1925,-2.7698,0;.8707,-.4993,0;3.4489,-3.7601,0;.8707,1.5185,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;4.3166,-4.2675,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;5.1928,-3.775,0;4.3081,-5.2675,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;6.056,-4.2798,0;4.3268,-1.7624,0;5.6261,-2.521,0;.8712,-.9993,0;3.0141,-4.007,0;.8707,2.0185,0;3.9191,1.2491,0;3.8081,-5.2632,0;4.8081,-5.2718,0;4.3038,-5.7675,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.1597,-2.5029,0;

Duplicates CHEMBL110055

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110055.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110055.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110055.sdf

Formula	C₁₉H₁₆BrN₃O₂
MW	398.26
InChIKey	MXOPSZOIOVSYKI-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
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	3.72
logP	5.01118
PSA	67.17
MR	101.652
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.03956
PM7_Total_Energy_ev	-3919.14501
PM7_Electronic_Energy_ev	-29782.02341
PM7_Dipole_Debye	6.40056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-1.697
PM7_COSMO_Area_square_ang	361.53
PM7_COSMO_Volue_cubic_ang	413.77
PM7_Electron_Affinity_ev	1.697
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.009
PM7_Global_Hardness_ev	3.5045
PM7_Global_Softness_ev	0.28534741047225
PM7_Chemical_Potential_ev	-5.2015
PM7_Electronigativity_ev	5.2015
PM7_Back_Donation_Energy_ev	-0.876125
PM7_Electrophilicity_ev	3.86012302040234
OPENEYE_Name	4-(4-bromo-3-methyl-anilino)-6,7-dimethoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)C)Br)OC)OC
Canonical_SMILES	N#Cc1cnc2c(c1Nc1ccc(c(c1)C)Br)cc(c(c2)OC)OC
InChI	1/C19H16BrN3O2/c1-11-6-13(4-5-15(11)20)23-19-12(9-21)10-22-16-8-18(25-3)17(24-2)7-14(16)19/h4-8,10H,1-3H3,(H,22,23)/f/h23H
InChI_3D	1S/C19H16BrN3O2/c1-11-6-13(4-5-15(11)20)23-19-12(9-21)10-22-16-8-18(25-3)17(24-2)7-14(16)19/h4-8,10H,1-3H3,(H,22,23)
AuxInfo	1/1/N:17,18,19,2,3,5,4,6,1,7,10,8,12,9,16,11,14,15,13,25,20,21,22,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;s5;d6s9;s2d5;d8s9;s4;s6d14;s3d10;s10;;;t1;d7s11;s12s13;s14s18;s15s19;s16;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:4.3437,-.5122,0;4.3248,-2.2624,0;5.1925,-2.7698,0;.8707,-.4993,0;3.4489,-3.7601,0;.8707,1.5185,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;4.3166,-4.2675,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;5.1928,-3.775,0;4.3081,-5.2675,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;6.056,-4.2798,0;4.3268,-1.7624,0;5.6261,-2.521,0;.8712,-.9993,0;3.0141,-4.007,0;.8707,2.0185,0;3.9191,1.2491,0;3.8081,-5.2632,0;4.8081,-5.2718,0;4.3038,-5.7675,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.1597,-2.5029,0;
Duplicates	CHEMBL110055
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110055.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110055.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110055.sdf