CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110065 (10854)

Formula C₁₉H₁₆BrN₃O₂

MW 398.26

InChIKey IKOYWGLBVGPRAG-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 5

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 3.82

logP 5.09288

PSA 67.17

MR 101.493

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.37314

PM7_Total_Energy_ev -3919.14272

PM7_Electronic_Energy_ev -30621.40518

PM7_Dipole_Debye 6.25694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 353.97

PM7_COSMO_Volue_cubic_ang 421.73

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 7.339

PM7_Global_Hardness_ev 3.6695

PM7_Global_Softness_ev 0.2725166916473634

PM7_Chemical_Potential_ev -5.2735

PM7_Electronigativity_ev 5.2735

PM7_Back_Donation_Energy_ev -0.917375

PM7_Electrophilicity_ev 3.7893176522687013

OPENEYE_Name 4-(3-bromoanilino)-6-ethoxy-7-methoxy-quinoline-3-carbonitrile

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

Canonical_SMILES CCOc1cc2c(cc1OC)ncc(c2Nc1cccc(c1)Br)C#N

InChI 1/C19H16BrN3O2/c1-3-25-18-8-15-16(9-17(18)24-2)22-11-12(10-21)19(15)23-14-6-4-5-13(20)7-14/h4-9,11H,3H2,1-2H3,(H,22,23)/f/h23H

InChI_3D 1S/C19H16BrN3O2/c1-3-25-18-8-15-16(9-17(18)24-2)22-11-12(10-21)19(15)23-14-6-4-5-13(20)7-14/h4-9,11H,3H2,1-2H3,(H,22,23)

AuxInfo 1/1/N:17,18,19,2,4,3,7,5,6,1,8,9,16,12,10,11,15,14,13,25,20,21,22,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;s5;s6d14;d4s7;;;s17;t1;d8s11;s12s13;s15s18;s14s19;s16;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s22;/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;-.8705,2.5063,0;-.8638,-1.5013,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8675,1.5063,0;-.8653,-.5013,0;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;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;-1.3638,-1.502,0;-.3638,-1.5005,0;2.1597,-2.5029,0;

Duplicates CHEMBL110065

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110065.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110065.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110065.sdf

Formula	C₁₉H₁₆BrN₃O₂
MW	398.26
InChIKey	IKOYWGLBVGPRAG-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	5
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	3.82
logP	5.09288
PSA	67.17
MR	101.493
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.37314
PM7_Total_Energy_ev	-3919.14272
PM7_Electronic_Energy_ev	-30621.40518
PM7_Dipole_Debye	6.25694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	353.97
PM7_COSMO_Volue_cubic_ang	421.73
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	7.339
PM7_Global_Hardness_ev	3.6695
PM7_Global_Softness_ev	0.2725166916473634
PM7_Chemical_Potential_ev	-5.2735
PM7_Electronigativity_ev	5.2735
PM7_Back_Donation_Energy_ev	-0.917375
PM7_Electrophilicity_ev	3.7893176522687013
OPENEYE_Name	4-(3-bromoanilino)-6-ethoxy-7-methoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3)Br)OCC)OC
Canonical_SMILES	CCOc1cc2c(cc1OC)ncc(c2Nc1cccc(c1)Br)C#N
InChI	1/C19H16BrN3O2/c1-3-25-18-8-15-16(9-17(18)24-2)22-11-12(10-21)19(15)23-14-6-4-5-13(20)7-14/h4-9,11H,3H2,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C19H16BrN3O2/c1-3-25-18-8-15-16(9-17(18)24-2)22-11-12(10-21)19(15)23-14-6-4-5-13(20)7-14/h4-9,11H,3H2,1-2H3,(H,22,23)
AuxInfo	1/1/N:17,18,19,2,4,3,7,5,6,1,8,9,16,12,10,11,15,14,13,25,20,21,22,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;s5;s6d14;d4s7;;;s17;t1;d8s11;s12s13;s15s18;s14s19;s16;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s22;/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;-.8705,2.5063,0;-.8638,-1.5013,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8675,1.5063,0;-.8653,-.5013,0;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;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;-1.3638,-1.502,0;-.3638,-1.5005,0;2.1597,-2.5029,0;
Duplicates	CHEMBL110065
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110065.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110065.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110065.sdf