CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191185_s0_p7 (2533479)

Formula C₁₇H₁₇BrNO₃

MW 363.23

InChIKey WHOUHZJVZOXOES-PZXUVAJLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.9645

PSA 44.3

MR 91.4884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.00879

PM7_Total_Energy_ev -3604.1726

PM7_Electronic_Energy_ev -27880.0794

PM7_Dipole_Debye 8.30926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.878

PM7_LUMO_Energy_ev -3.717

PM7_COSMO_Area_square_ang 308.47

PM7_COSMO_Volue_cubic_ang 363.97

PM7_Electron_Affinity_ev 3.717

PM7_Ionization_Energy_ev 11.878

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -7.7975

PM7_Electronigativity_ev 7.7975

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 7.450190693542458

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

SMILES c1cc(c2c(c1)OCO2)C3c4c(c(ccc4OC)Br)CC[NH2+]3

Canonical_SMILES COc1ccc(c2c1[C@H]([NH2+]CC2)c1cccc2c1OCO2)Br

InChI 1/C17H16BrNO3/c1-20-13-6-5-12(18)10-7-8-19-16(15(10)13)11-3-2-4-14-17(11)22-9-21-14/h2-6,16,19H,7-9H2,1H3/p+1/fC17H17BrNO3/h19H/q+1

InChI_3D 1S/C17H16BrNO3/c1-20-13-6-5-12(18)10-7-8-19-16(15(10)13)11-3-2-4-14-17(11)22-9-21-14/h2-6,16,19H,7-9H2,1H3/p+1/t16-/m1/s1

AuxInfo 1/1/N:17,1,2,3,5,4,13,14,15,8,6,12,11,9,7,16,10,22,18,21,19,20/F:m/rA:39cCCCCCCCCCCCCCCCCCN+OOOBrHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;d3;d6s9;s4d7;s5d8;s8;s13;;s6s7;;s14s16;s9s15;s10s15;s11s17;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;/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;.0047,3.0185,0;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;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;3.6585,1.4703,0;3.9768,.9121,0;

Duplicates CHEMBL5191185_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191185_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191185_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191185_s0_p7.sdf

Formula	C₁₇H₁₇BrNO₃
MW	363.23
InChIKey	WHOUHZJVZOXOES-PZXUVAJLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.9645
PSA	44.3
MR	91.4884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.00879
PM7_Total_Energy_ev	-3604.1726
PM7_Electronic_Energy_ev	-27880.0794
PM7_Dipole_Debye	8.30926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.878
PM7_LUMO_Energy_ev	-3.717
PM7_COSMO_Area_square_ang	308.47
PM7_COSMO_Volue_cubic_ang	363.97
PM7_Electron_Affinity_ev	3.717
PM7_Ionization_Energy_ev	11.878
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-7.7975
PM7_Electronigativity_ev	7.7975
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	7.450190693542458
OPENEYE_Name	(1~{R})-1-(1,3-benzodioxol-4-yl)-5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILES	c1cc(c2c(c1)OCO2)C3c4c(c(ccc4OC)Br)CC[NH2+]3
Canonical_SMILES	COc1ccc(c2c1[C@H]([NH2+]CC2)c1cccc2c1OCO2)Br
InChI	1/C17H16BrNO3/c1-20-13-6-5-12(18)10-7-8-19-16(15(10)13)11-3-2-4-14-17(11)22-9-21-14/h2-6,16,19H,7-9H2,1H3/p+1/fC17H17BrNO3/h19H/q+1
InChI_3D	1S/C17H16BrNO3/c1-20-13-6-5-12(18)10-7-8-19-16(15(10)13)11-3-2-4-14-17(11)22-9-21-14/h2-6,16,19H,7-9H2,1H3/p+1/t16-/m1/s1
AuxInfo	1/1/N:17,1,2,3,5,4,13,14,15,8,6,12,11,9,7,16,10,22,18,21,19,20/F:m/rA:39cCCCCCCCCCCCCCCCCCN+OOOBrHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;d3;d6s9;s4d7;s5d8;s8;s13;;s6s7;;s14s16;s9s15;s10s15;s11s17;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;/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;.0047,3.0185,0;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;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;3.6585,1.4703,0;3.9768,.9121,0;
Duplicates	CHEMBL5191185_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191185_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191185_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191185_s0_p7.sdf