CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195480_s0_p0 (2538203)

Formula C₁₆H₁₄BrNO₃

MW 348.2

InChIKey CUWZVEAZGRRZIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.4473

PSA 50.72

MR 86.0567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.29665

PM7_Total_Energy_ev -3447.42843

PM7_Electronic_Energy_ev -25205.99251

PM7_Dipole_Debye 2.03163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -0.253

PM7_COSMO_Area_square_ang 290.33

PM7_COSMO_Volue_cubic_ang 338.81

PM7_Electron_Affinity_ev 0.253

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 2.396989936812544

OPENEYE_Name (1~{R})-1-(1,3-benzodioxol-4-yl)-5-bromo-1,2,3,4-tetrahydroisoquinolin-8-ol

SMILES c1cc(c2c(c1)OCO2)C3c4c(c(ccc4O)Br)CCN3

Canonical_SMILES Oc1ccc(c2c1[C@H](NCC2)c1cccc2c1OCO2)Br

InChI 1/C16H14BrNO3/c17-11-4-5-12(19)14-9(11)6-7-18-15(14)10-2-1-3-13-16(10)21-8-20-13/h1-5,15,18-19H,6-8H2

InChI_3D 1S/C16H14BrNO3/c17-11-4-5-12(19)14-9(11)6-7-18-15(14)10-2-1-3-13-16(10)21-8-20-13/h1-5,15,18-19H,6-8H2/t15-/m1/s1

AuxInfo 1/0/N:1,2,3,5,4,13,14,15,8,6,12,11,9,7,16,10,21,17,20,18,19/rA:35cCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;d3;d6s9;s4d7;s5d8;s8;s13;;s6s7;s14s16;s9s15;s10s15;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s20;/rC:4.0505,4.5573,0;3.4013,3.789,0;5.0413,4.3849,0;0,1.0089,0;;3.7428,2.8485,0;1.7414,1.0089,0;1.7371,0,0;5.3764,3.4367,0;4.7263,2.6675,0;.8707,1.5185,0;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;6.235,2.0517,0;2.6125,1.5125,0;3.4848,1.0014,0;6.3087,3.056,0;5.257,1.8115,0;.8707,2.5185,0;.8718,-1.4993,0;3.8797,5.0272,0;2.909,3.8769,0;5.364,4.7668,0;-.4338,1.2576,0;-.4326,-.2506,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;6.7348,2.0674,0;6.3029,1.5563,0;2.2918,1.8961,0;3.9191,1.2491,0;1.3037,2.7685,0;

Duplicates CHEMBL5195480_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195480_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195480_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195480_s0_p0.sdf

Formula	C₁₆H₁₄BrNO₃
MW	348.2
InChIKey	CUWZVEAZGRRZIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.4473
PSA	50.72
MR	86.0567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.29665
PM7_Total_Energy_ev	-3447.42843
PM7_Electronic_Energy_ev	-25205.99251
PM7_Dipole_Debye	2.03163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-0.253
PM7_COSMO_Area_square_ang	290.33
PM7_COSMO_Volue_cubic_ang	338.81
PM7_Electron_Affinity_ev	0.253
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	2.396989936812544
OPENEYE_Name	(1~{R})-1-(1,3-benzodioxol-4-yl)-5-bromo-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILES	c1cc(c2c(c1)OCO2)C3c4c(c(ccc4O)Br)CCN3
Canonical_SMILES	Oc1ccc(c2c1[C@H](NCC2)c1cccc2c1OCO2)Br
InChI	1/C16H14BrNO3/c17-11-4-5-12(19)14-9(11)6-7-18-15(14)10-2-1-3-13-16(10)21-8-20-13/h1-5,15,18-19H,6-8H2
InChI_3D	1S/C16H14BrNO3/c17-11-4-5-12(19)14-9(11)6-7-18-15(14)10-2-1-3-13-16(10)21-8-20-13/h1-5,15,18-19H,6-8H2/t15-/m1/s1
AuxInfo	1/0/N:1,2,3,5,4,13,14,15,8,6,12,11,9,7,16,10,21,17,20,18,19/rA:35cCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;d3;d6s9;s4d7;s5d8;s8;s13;;s6s7;s14s16;s9s15;s10s15;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s20;/rC:4.0505,4.5573,0;3.4013,3.789,0;5.0413,4.3849,0;0,1.0089,0;;3.7428,2.8485,0;1.7414,1.0089,0;1.7371,0,0;5.3764,3.4367,0;4.7263,2.6675,0;.8707,1.5185,0;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;6.235,2.0517,0;2.6125,1.5125,0;3.4848,1.0014,0;6.3087,3.056,0;5.257,1.8115,0;.8707,2.5185,0;.8718,-1.4993,0;3.8797,5.0272,0;2.909,3.8769,0;5.364,4.7668,0;-.4338,1.2576,0;-.4326,-.2506,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;6.7348,2.0674,0;6.3029,1.5563,0;2.2918,1.8961,0;3.9191,1.2491,0;1.3037,2.7685,0;
Duplicates	CHEMBL5195480_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195480_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195480_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195480_s0_p0.sdf