CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197881_p7 (2540786)

Formula C₁₄H₁₆BrN₂O

MW 308.2

InChIKey FPVYUXXOQJWEAY-LOWSZJIQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.4508

PSA 37.56

MR 81.3197

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.81719

PM7_Total_Energy_ev -2818.84356

PM7_Electronic_Energy_ev -19656.00073

PM7_Dipole_Debye 11.068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.907

PM7_LUMO_Energy_ev -4.4

PM7_COSMO_Area_square_ang 280.56

PM7_COSMO_Volue_cubic_ang 314.19

PM7_Electron_Affinity_ev 4.4

PM7_Ionization_Energy_ev 11.907

PM7_Energy_Gap_ev 7.507

PM7_Global_Hardness_ev 3.7535

PM7_Global_Softness_ev 0.2664180098574664

PM7_Chemical_Potential_ev -8.1535

PM7_Electronigativity_ev 8.1535

PM7_Back_Donation_Energy_ev -0.938375

PM7_Electrophilicity_ev 8.855676335420274

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

SMILES c1cc2c(c(c(cc2Br)C[NH+]3CCCC3)O)nc1

Canonical_SMILES Oc1c(C[NH+]2CCCC2)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/p+1/fC14H16BrN2O/h17H/q+1

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/p+1

AuxInfo 1/1/N:10,11,1,2,4,12,13,3,14,6,5,9,7,8,18,15,16,17/E:(1,2)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHH/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;s16;/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;-2.3873,3.9987,0;-3.3396,3.6885,0;-1.8011,3.1887,0;-3.3412,2.6869,0;-.8675,1.5063,0;2.6125,1.5125,0;-2.3856,2.3768,0;.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;-2.5907,4.4555,0;-1.9541,4.2483,0;-3.8369,3.6366,0;-3.4435,4.1775,0;-1.4295,3.5233,0;-1.4287,2.8549,0;-3.4453,2.1978,0;-3.8384,2.7396,0;-1.1162,1.0726,0;-.6188,1.9401,0;.4377,2.7685,0;-2.5882,1.9197,0;

Duplicates CHEMBL5197881_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197881_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197881_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197881_p7.sdf

Formula	C₁₄H₁₆BrN₂O
MW	308.2
InChIKey	FPVYUXXOQJWEAY-LOWSZJIQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.4508
PSA	37.56
MR	81.3197
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.81719
PM7_Total_Energy_ev	-2818.84356
PM7_Electronic_Energy_ev	-19656.00073
PM7_Dipole_Debye	11.068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.907
PM7_LUMO_Energy_ev	-4.4
PM7_COSMO_Area_square_ang	280.56
PM7_COSMO_Volue_cubic_ang	314.19
PM7_Electron_Affinity_ev	4.4
PM7_Ionization_Energy_ev	11.907
PM7_Energy_Gap_ev	7.507
PM7_Global_Hardness_ev	3.7535
PM7_Global_Softness_ev	0.2664180098574664
PM7_Chemical_Potential_ev	-8.1535
PM7_Electronigativity_ev	8.1535
PM7_Back_Donation_Energy_ev	-0.938375
PM7_Electrophilicity_ev	8.855676335420274
OPENEYE_Name	5-bromo-7-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol
SMILES	c1cc2c(c(c(cc2Br)C[NH+]3CCCC3)O)nc1
Canonical_SMILES	Oc1c(C[NH+]2CCCC2)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/p+1/fC14H16BrN2O/h17H/q+1
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/p+1
AuxInfo	1/1/N:10,11,1,2,4,12,13,3,14,6,5,9,7,8,18,15,16,17/E:(1,2)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHH/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;s16;/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;-2.3873,3.9987,0;-3.3396,3.6885,0;-1.8011,3.1887,0;-3.3412,2.6869,0;-.8675,1.5063,0;2.6125,1.5125,0;-2.3856,2.3768,0;.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;-2.5907,4.4555,0;-1.9541,4.2483,0;-3.8369,3.6366,0;-3.4435,4.1775,0;-1.4295,3.5233,0;-1.4287,2.8549,0;-3.4453,2.1978,0;-3.8384,2.7396,0;-1.1162,1.0726,0;-.6188,1.9401,0;.4377,2.7685,0;-2.5882,1.9197,0;
Duplicates	CHEMBL5197881_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197881_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197881_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197881_p7.sdf