CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111222 (12201)

Formula C₂₀H₁₈BrN₃O₄

MW 444.28

InChIKey TUZMSVARIRHFNQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 4.65098

PSA 85.63

MR 108.47

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.83512

PM7_Total_Energy_ev -4658.59498

PM7_Electronic_Energy_ev -37775.15205

PM7_Dipole_Debye 4.64901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -1.845

PM7_COSMO_Area_square_ang 389.87

PM7_COSMO_Volue_cubic_ang 473.6

PM7_Electron_Affinity_ev 1.845

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 7.222

PM7_Global_Hardness_ev 3.611

PM7_Global_Softness_ev 0.27693159789531985

PM7_Chemical_Potential_ev -5.456

PM7_Electronigativity_ev 5.456

PM7_Back_Donation_Energy_ev -0.90275

PM7_Electrophilicity_ev 4.121841041262808

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

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

Canonical_SMILES COCOc1cc2c(cc1OCOC)ncc(c2Nc1cccc(c1)Br)C#N

InChI 1/C20H18BrN3O4/c1-25-11-27-18-7-16-17(8-19(18)28-12-26-2)23-10-13(9-22)20(16)24-15-5-3-4-14(21)6-15/h3-8,10H,11-12H2,1-2H3,(H,23,24)/f/h24H

InChI_3D 1S/C20H18BrN3O4/c1-25-11-27-18-7-16-17(8-19(18)28-12-26-2)23-10-13(9-22)20(16)24-15-5-3-4-14(21)6-15/h3-8,10H,11-12H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:17,18,2,4,3,7,5,6,1,8,19,20,9,16,12,10,11,14,15,13,28,21,22,23,26,27,24,25/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOOBrHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;s5;s6d14;d4s7;;;;;t1;d8s11;s12s13;s14s19;s15s20;s17s19;s18s20;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;-.8609,-3.5013,0;-.8764,4.5063,0;-.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;-.8624,-2.5013,0;-.8734,3.5063,0;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;-.3609,-3.5005,0;-1.3609,-3.502,0;-.8602,-4.0013,0;-.3764,4.5078,0;-1.3764,4.5048,0;-.8779,5.0063,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.3705,2.5078,0;-1.3705,2.5048,0;2.1597,-2.5029,0;

Duplicates CHEMBL111222

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111222.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111222.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111222.sdf

Formula	C₂₀H₁₈BrN₃O₄
MW	444.28
InChIKey	TUZMSVARIRHFNQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	4.65098
PSA	85.63
MR	108.47
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.83512
PM7_Total_Energy_ev	-4658.59498
PM7_Electronic_Energy_ev	-37775.15205
PM7_Dipole_Debye	4.64901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-1.845
PM7_COSMO_Area_square_ang	389.87
PM7_COSMO_Volue_cubic_ang	473.6
PM7_Electron_Affinity_ev	1.845
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	7.222
PM7_Global_Hardness_ev	3.611
PM7_Global_Softness_ev	0.27693159789531985
PM7_Chemical_Potential_ev	-5.456
PM7_Electronigativity_ev	5.456
PM7_Back_Donation_Energy_ev	-0.90275
PM7_Electrophilicity_ev	4.121841041262808
OPENEYE_Name	4-(3-bromoanilino)-6,7-bis(methoxymethoxy)quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3)Br)OCOC)OCOC
Canonical_SMILES	COCOc1cc2c(cc1OCOC)ncc(c2Nc1cccc(c1)Br)C#N
InChI	1/C20H18BrN3O4/c1-25-11-27-18-7-16-17(8-19(18)28-12-26-2)23-10-13(9-22)20(16)24-15-5-3-4-14(21)6-15/h3-8,10H,11-12H2,1-2H3,(H,23,24)/f/h24H
InChI_3D	1S/C20H18BrN3O4/c1-25-11-27-18-7-16-17(8-19(18)28-12-26-2)23-10-13(9-22)20(16)24-15-5-3-4-14(21)6-15/h3-8,10H,11-12H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:17,18,2,4,3,7,5,6,1,8,19,20,9,16,12,10,11,14,15,13,28,21,22,23,26,27,24,25/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOOBrHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;s5;s6d14;d4s7;;;;;t1;d8s11;s12s13;s14s19;s15s20;s17s19;s18s20;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;-.8609,-3.5013,0;-.8764,4.5063,0;-.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;-.8624,-2.5013,0;-.8734,3.5063,0;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;-.3609,-3.5005,0;-1.3609,-3.502,0;-.8602,-4.0013,0;-.3764,4.5078,0;-1.3764,4.5048,0;-.8779,5.0063,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.3705,2.5078,0;-1.3705,2.5048,0;2.1597,-2.5029,0;
Duplicates	CHEMBL111222
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111222.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111222.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111222.sdf