CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195480_s0_p7 (2538204)

Formula C₁₆H₁₅BrNO₃

MW 349.2

InChIKey CUWZVEAZGRRZIY-GAXJGQFWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.6615

PSA 55.3

MR 87.0194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.45866

PM7_Total_Energy_ev -3454.62123

PM7_Electronic_Energy_ev -25607.08045

PM7_Dipole_Debye 8.07488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.068

PM7_LUMO_Energy_ev -3.766

PM7_COSMO_Area_square_ang 294.3

PM7_COSMO_Volue_cubic_ang 340.09

PM7_Electron_Affinity_ev 3.766

PM7_Ionization_Energy_ev 12.068

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -7.917

PM7_Electronigativity_ev 7.917

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 7.54985413153457

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

SMILES c1cc(c2c(c1)OCO2)C3c4c(c(ccc4O)Br)CC[NH2+]3

Canonical_SMILES Oc1ccc(c2c1[C@H]([NH2+]CC2)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/p+1/fC16H15BrNO3/h18H/q+1

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/p+1/t15-/m1/s1

AuxInfo 1/1/N:1,2,3,5,4,13,14,15,8,6,12,11,9,7,16,10,21,17,20,18,19/F:m/rA:36cCCCCCCCCCCCCCCCCN+OOOBrHHHHHHHHHHHHHHH/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;s17;/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;3.6585,1.4703,0;1.3037,2.7685,0;3.9768,.9121,0;

Duplicates CHEMBL5195480_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195480_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195480_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195480_s0_p7.sdf

Formula	C₁₆H₁₅BrNO₃
MW	349.2
InChIKey	CUWZVEAZGRRZIY-GAXJGQFWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.6615
PSA	55.3
MR	87.0194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.45866
PM7_Total_Energy_ev	-3454.62123
PM7_Electronic_Energy_ev	-25607.08045
PM7_Dipole_Debye	8.07488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.068
PM7_LUMO_Energy_ev	-3.766
PM7_COSMO_Area_square_ang	294.3
PM7_COSMO_Volue_cubic_ang	340.09
PM7_Electron_Affinity_ev	3.766
PM7_Ionization_Energy_ev	12.068
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-7.917
PM7_Electronigativity_ev	7.917
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	7.54985413153457
OPENEYE_Name	(1~{R})-1-(1,3-benzodioxol-4-yl)-5-bromo-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol
SMILES	c1cc(c2c(c1)OCO2)C3c4c(c(ccc4O)Br)CC[NH2+]3
Canonical_SMILES	Oc1ccc(c2c1[C@H]([NH2+]CC2)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/p+1/fC16H15BrNO3/h18H/q+1
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/p+1/t15-/m1/s1
AuxInfo	1/1/N:1,2,3,5,4,13,14,15,8,6,12,11,9,7,16,10,21,17,20,18,19/F:m/rA:36cCCCCCCCCCCCCCCCCN+OOOBrHHHHHHHHHHHHHHH/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;s17;/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;3.6585,1.4703,0;1.3037,2.7685,0;3.9768,.9121,0;
Duplicates	CHEMBL5195480_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195480_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195480_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195480_s0_p7.sdf