CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109515 (10224)

Formula C₂₂H₂₂BrN₃O₄

MW 472.34

InChIKey NVHCPPNJEXAXNA-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 5

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 3.36

logP 4.73598

PSA 85.63

MR 118.084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.2612

PM7_Total_Energy_ev -4958.29272

PM7_Electronic_Energy_ev -42420.16428

PM7_Dipole_Debye 8.49613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -1.62

PM7_COSMO_Area_square_ang 420.39

PM7_COSMO_Volue_cubic_ang 517.18

PM7_Electron_Affinity_ev 1.62

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -5.2615

PM7_Electronigativity_ev 5.2615

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 3.8010960112590966

OPENEYE_Name 4-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile

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

Canonical_SMILES COCCOc1cc2c(cc1OCCOC)ncc(c2Nc1cccc(c1)Br)C#N

InChI 1/C22H22BrN3O4/c1-27-6-8-29-20-11-18-19(12-21(20)30-9-7-28-2)25-14-15(13-24)22(18)26-17-5-3-4-16(23)10-17/h3-5,10-12,14H,6-9H2,1-2H3,(H,25,26)/f/h26H

InChI_3D 1S/C22H22BrN3O4/c1-27-6-8-29-20-11-18-19(12-21(20)30-9-7-28-2)25-14-15(13-24)22(18)26-17-5-3-4-16(23)10-17/h3-5,10-12,14H,6-9H2,1-2H3,(H,25,26)

AuxInfo 1/1/N:17,18,2,4,3,21,22,19,20,7,5,6,1,8,9,16,12,10,11,14,15,13,30,23,24,25,28,29,26,27/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;s5;s6d14;d4s7;;;;;s19;s20;t1;d8s11;s12s13;s14s19;s15s20;s17s21;s18s22;s16;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/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;-.8594,-4.5013,0;-4.3257,-.5039,0;-.8638,-1.5013,0;-1.732,1.0038,0;-.8624,-2.5013,0;-2.5966,.5012,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;-.8609,-3.5013,0;-3.4611,-.0014,0;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;-1.3594,-4.502,0;-.3594,-4.5005,0;-.8587,-5.0013,0;-4.5769,-.0716,0;-4.0744,-.9362,0;-4.7579,-.7552,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-1.9833,1.436,0;-1.4808,.5715,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-2.3453,.0689,0;-2.8479,.9335,0;2.1597,-2.5029,0;

Duplicates CHEMBL109515

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109515.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109515.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109515.sdf

Formula	C₂₂H₂₂BrN₃O₄
MW	472.34
InChIKey	NVHCPPNJEXAXNA-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	5
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	3.36
logP	4.73598
PSA	85.63
MR	118.084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.2612
PM7_Total_Energy_ev	-4958.29272
PM7_Electronic_Energy_ev	-42420.16428
PM7_Dipole_Debye	8.49613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-1.62
PM7_COSMO_Area_square_ang	420.39
PM7_COSMO_Volue_cubic_ang	517.18
PM7_Electron_Affinity_ev	1.62
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-5.2615
PM7_Electronigativity_ev	5.2615
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	3.8010960112590966
OPENEYE_Name	4-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3)Br)OCCOC)OCCOC
Canonical_SMILES	COCCOc1cc2c(cc1OCCOC)ncc(c2Nc1cccc(c1)Br)C#N
InChI	1/C22H22BrN3O4/c1-27-6-8-29-20-11-18-19(12-21(20)30-9-7-28-2)25-14-15(13-24)22(18)26-17-5-3-4-16(23)10-17/h3-5,10-12,14H,6-9H2,1-2H3,(H,25,26)/f/h26H
InChI_3D	1S/C22H22BrN3O4/c1-27-6-8-29-20-11-18-19(12-21(20)30-9-7-28-2)25-14-15(13-24)22(18)26-17-5-3-4-16(23)10-17/h3-5,10-12,14H,6-9H2,1-2H3,(H,25,26)
AuxInfo	1/1/N:17,18,2,4,3,21,22,19,20,7,5,6,1,8,9,16,12,10,11,14,15,13,30,23,24,25,28,29,26,27/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;s5;s6d14;d4s7;;;;;s19;s20;t1;d8s11;s12s13;s14s19;s15s20;s17s21;s18s22;s16;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/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;-.8594,-4.5013,0;-4.3257,-.5039,0;-.8638,-1.5013,0;-1.732,1.0038,0;-.8624,-2.5013,0;-2.5966,.5012,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;-.8609,-3.5013,0;-3.4611,-.0014,0;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;-1.3594,-4.502,0;-.3594,-4.5005,0;-.8587,-5.0013,0;-4.5769,-.0716,0;-4.0744,-.9362,0;-4.7579,-.7552,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-1.9833,1.436,0;-1.4808,.5715,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-2.3453,.0689,0;-2.8479,.9335,0;2.1597,-2.5029,0;
Duplicates	CHEMBL109515
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109515.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109515.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109515.sdf