CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199607_p7 (2542594)

Formula C₁₄H₁₆BrN₂O₂

MW 324.2

InChIKey STXBBDMWKRQJOH-FYKAVQNNNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.6872

PSA 46.79

MR 82.4047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.02524

PM7_Total_Energy_ev -3113.7043

PM7_Electronic_Energy_ev -21797.75312

PM7_Dipole_Debye 8.35894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.981

PM7_LUMO_Energy_ev -4.481

PM7_COSMO_Area_square_ang 286.05

PM7_COSMO_Volue_cubic_ang 321.18

PM7_Electron_Affinity_ev 4.481

PM7_Ionization_Energy_ev 11.981

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -8.231

PM7_Electronigativity_ev 8.231

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 9.033248133333334

OPENEYE_Name 5-bromo-7-(morpholin-4-ium-4-ylmethyl)quinolin-8-ol

SMILES c1cc2c(c(c(cc2Br)C[NH+]3CCOCC3)O)nc1

Canonical_SMILES Oc1c(C[NH+]2CCOCC2)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/p+1/fC14H16BrN2O2/h17H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNN+OOBrHHHHHHHHHHHHHHHH/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;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;-3.3716,2.5438,0;-1.7436,3.1436,0;-3.7191,3.487,0;-2.0911,4.0868,0;-.8675,1.5063,0;2.6125,1.5125,0;-2.3856,2.3768,0;-3.0806,4.2633,0;.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;-3.3687,2.0438,0;-3.8636,2.4545,0;-1.3113,3.3949,0;-1.4215,2.7612,0;-4.1507,3.2344,0;-4.0435,3.8675,0;-2.0911,4.5868,0;-1.5989,4.1746,0;-1.1162,1.0726,0;-.6188,1.9401,0;.4377,2.7685,0;-2.5543,1.9062,0;

Duplicates CHEMBL5199607_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199607_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199607_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199607_p7.sdf

Formula	C₁₄H₁₆BrN₂O₂
MW	324.2
InChIKey	STXBBDMWKRQJOH-FYKAVQNNNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.6872
PSA	46.79
MR	82.4047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.02524
PM7_Total_Energy_ev	-3113.7043
PM7_Electronic_Energy_ev	-21797.75312
PM7_Dipole_Debye	8.35894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.981
PM7_LUMO_Energy_ev	-4.481
PM7_COSMO_Area_square_ang	286.05
PM7_COSMO_Volue_cubic_ang	321.18
PM7_Electron_Affinity_ev	4.481
PM7_Ionization_Energy_ev	11.981
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-8.231
PM7_Electronigativity_ev	8.231
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	9.033248133333334
OPENEYE_Name	5-bromo-7-(morpholin-4-ium-4-ylmethyl)quinolin-8-ol
SMILES	c1cc2c(c(c(cc2Br)C[NH+]3CCOCC3)O)nc1
Canonical_SMILES	Oc1c(C[NH+]2CCOCC2)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/p+1/fC14H16BrN2O2/h17H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNN+OOBrHHHHHHHHHHHHHHHH/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;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;-3.3716,2.5438,0;-1.7436,3.1436,0;-3.7191,3.487,0;-2.0911,4.0868,0;-.8675,1.5063,0;2.6125,1.5125,0;-2.3856,2.3768,0;-3.0806,4.2633,0;.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;-3.3687,2.0438,0;-3.8636,2.4545,0;-1.3113,3.3949,0;-1.4215,2.7612,0;-4.1507,3.2344,0;-4.0435,3.8675,0;-2.0911,4.5868,0;-1.5989,4.1746,0;-1.1162,1.0726,0;-.6188,1.9401,0;.4377,2.7685,0;-2.5543,1.9062,0;
Duplicates	CHEMBL5199607_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199607_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199607_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199607_p7.sdf