CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199607_p0 (2542593)

Formula C₁₄H₁₅BrN₂O₂

MW 323.19

InChIKey STXBBDMWKRQJOH-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.473

PSA 45.59

MR 81.442

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.69346

PM7_Total_Energy_ev -3106.32452

PM7_Electronic_Energy_ev -21346.88759

PM7_Dipole_Debye 2.04704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 285.68

PM7_COSMO_Volue_cubic_ang 320.65

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 3.1766806443024493

OPENEYE_Name 5-bromo-7-(morpholinomethyl)quinolin-8-ol

SMILES c1cc2c(c(c(cc2Br)CN3CCOCC3)O)nc1

Canonical_SMILES Oc1c(CN2CCOCC2)cc(c2c1nccc2)Br

InChI 1/C14H15BrN2O2/c15-12-8-10(9-17-4-6-19-7-5-17)14(18)13-11(12)2-1-3-16-13/h1-3,8,18H,4-7,9H2

InChI_3D 1S/C14H15BrN2O2/c15-12-8-10(9-17-4-6-19-7-5-17)14(18)13-11(12)2-1-3-16-13/h1-3,8,18H,4-7,9H2

AuxInfo 1/0/N:1,2,4,10,11,12,13,3,14,6,5,9,7,8,19,15,16,18,17/E:(4,5)(6,7)/rA:34nCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s6d7;s3d5;;;s10;s11;s6;d4s7;s10s11s14;s12s13;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;-2.5981,1.4987,0;-1.7351,3.0038,0;-3.4701,1.9987,0;-2.6071,3.5038,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.735,2.0038,0;-3.479,3.0038,0;.8707,2.5185,0;.8718,-1.4993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;-2.2748,1.1172,0;-2.918,1.1144,0;-1.565,3.474,0;-1.2426,2.9175,0;-3.6388,1.528,0;-3.9631,2.0821,0;-2.9281,3.8872,0;-2.2861,3.8872,0;-1.1162,1.0726,0;-.6188,1.9401,0;.4377,2.7685,0;

Duplicates CHEMBL5199607_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199607_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199607_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199607_p0.sdf

Formula	C₁₄H₁₅BrN₂O₂
MW	323.19
InChIKey	STXBBDMWKRQJOH-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.473
PSA	45.59
MR	81.442
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.69346
PM7_Total_Energy_ev	-3106.32452
PM7_Electronic_Energy_ev	-21346.88759
PM7_Dipole_Debye	2.04704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	285.68
PM7_COSMO_Volue_cubic_ang	320.65
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	3.1766806443024493
OPENEYE_Name	5-bromo-7-(morpholinomethyl)quinolin-8-ol
SMILES	c1cc2c(c(c(cc2Br)CN3CCOCC3)O)nc1
Canonical_SMILES	Oc1c(CN2CCOCC2)cc(c2c1nccc2)Br
InChI	1/C14H15BrN2O2/c15-12-8-10(9-17-4-6-19-7-5-17)14(18)13-11(12)2-1-3-16-13/h1-3,8,18H,4-7,9H2
InChI_3D	1S/C14H15BrN2O2/c15-12-8-10(9-17-4-6-19-7-5-17)14(18)13-11(12)2-1-3-16-13/h1-3,8,18H,4-7,9H2
AuxInfo	1/0/N:1,2,4,10,11,12,13,3,14,6,5,9,7,8,19,15,16,18,17/E:(4,5)(6,7)/rA:34nCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s6d7;s3d5;;;s10;s11;s6;d4s7;s10s11s14;s12s13;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;-2.5981,1.4987,0;-1.7351,3.0038,0;-3.4701,1.9987,0;-2.6071,3.5038,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.735,2.0038,0;-3.479,3.0038,0;.8707,2.5185,0;.8718,-1.4993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;-2.2748,1.1172,0;-2.918,1.1144,0;-1.565,3.474,0;-1.2426,2.9175,0;-3.6388,1.528,0;-3.9631,2.0821,0;-2.9281,3.8872,0;-2.2861,3.8872,0;-1.1162,1.0726,0;-.6188,1.9401,0;.4377,2.7685,0;
Duplicates	CHEMBL5199607_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199607_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199607_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199607_p0.sdf