CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197881_p0 (2540785)

Formula C₁₄H₁₅BrN₂O

MW 307.19

InChIKey FPVYUXXOQJWEAY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.2366

PSA 36.36

MR 80.357

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.05165

PM7_Total_Energy_ev -2811.27834

PM7_Electronic_Energy_ev -19160.11826

PM7_Dipole_Debye 1.18213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 280.19

PM7_COSMO_Volue_cubic_ang 313.57

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 7.356

PM7_Global_Hardness_ev 3.678

PM7_Global_Softness_ev 0.27188689505165853

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -0.9195

PM7_Electrophilicity_ev 3.325573137574769

OPENEYE_Name 5-bromo-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol

SMILES c1cc2c(c(c(cc2Br)CN3CCCC3)O)nc1

Canonical_SMILES Oc1c(CN2CCCC2)cc(c2c1nccc2)Br

InChI 1/C14H15BrN2O/c15-12-8-10(9-17-6-1-2-7-17)14(18)13-11(12)4-3-5-16-13/h3-5,8,18H,1-2,6-7,9H2

InChI_3D 1S/C14H15BrN2O/c15-12-8-10(9-17-6-1-2-7-17)14(18)13-11(12)4-3-5-16-13/h3-5,8,18H,1-2,6-7,9H2

AuxInfo 1/0/N:10,11,1,2,4,12,13,3,14,6,5,9,7,8,18,15,16,17/E:(1,2)(6,7)/rA:33nCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s6d7;s3d5;;s10;s10;s11;s6;d4s7;s12s13s14;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;/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;-2.8223,3.2072,0;-3.3218,2.3392,0;-1.8444,2.9982,0;-2.6523,1.5942,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.735,2.0038,0;.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;-3.2791,3.4103,0;-2.6676,3.6827,0;-3.6564,1.9677,0;-3.7265,2.6328,0;-1.7926,3.4955,0;-1.3444,2.9996,0;-2.4022,1.1613,0;-3.0569,1.3004,0;-1.1162,1.0726,0;-.6188,1.9401,0;.4377,2.7685,0;

Duplicates CHEMBL5197881_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197881_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197881_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197881_p0.sdf

Formula	C₁₄H₁₅BrN₂O
MW	307.19
InChIKey	FPVYUXXOQJWEAY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.2366
PSA	36.36
MR	80.357
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.05165
PM7_Total_Energy_ev	-2811.27834
PM7_Electronic_Energy_ev	-19160.11826
PM7_Dipole_Debye	1.18213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	280.19
PM7_COSMO_Volue_cubic_ang	313.57
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	7.356
PM7_Global_Hardness_ev	3.678
PM7_Global_Softness_ev	0.27188689505165853
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-0.9195
PM7_Electrophilicity_ev	3.325573137574769
OPENEYE_Name	5-bromo-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
SMILES	c1cc2c(c(c(cc2Br)CN3CCCC3)O)nc1
Canonical_SMILES	Oc1c(CN2CCCC2)cc(c2c1nccc2)Br
InChI	1/C14H15BrN2O/c15-12-8-10(9-17-6-1-2-7-17)14(18)13-11(12)4-3-5-16-13/h3-5,8,18H,1-2,6-7,9H2
InChI_3D	1S/C14H15BrN2O/c15-12-8-10(9-17-6-1-2-7-17)14(18)13-11(12)4-3-5-16-13/h3-5,8,18H,1-2,6-7,9H2
AuxInfo	1/0/N:10,11,1,2,4,12,13,3,14,6,5,9,7,8,18,15,16,17/E:(1,2)(6,7)/rA:33nCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s6d7;s3d5;;s10;s10;s11;s6;d4s7;s12s13s14;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;/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;-2.8223,3.2072,0;-3.3218,2.3392,0;-1.8444,2.9982,0;-2.6523,1.5942,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.735,2.0038,0;.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;-3.2791,3.4103,0;-2.6676,3.6827,0;-3.6564,1.9677,0;-3.7265,2.6328,0;-1.7926,3.4955,0;-1.3444,2.9996,0;-2.4022,1.1613,0;-3.0569,1.3004,0;-1.1162,1.0726,0;-.6188,1.9401,0;.4377,2.7685,0;
Duplicates	CHEMBL5197881_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197881_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197881_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197881_p0.sdf