CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196168_p0 (2538923)

Formula C₁₉H₁₇BrN₂O

MW 369.26

InChIKey ZHDNVUWDKJTWOS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.1991

PSA 36.36

MR 100.196

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.52259

PM7_Total_Energy_ev -3452.27565

PM7_Electronic_Energy_ev -26356.55664

PM7_Dipole_Debye 3.14336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 332.79

PM7_COSMO_Volue_cubic_ang 384.42

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 3.1070667176893383

OPENEYE_Name 5-bromo-7-[[(2~{R})-3,4-dihydro-1~{H}-isoquinolin-2-yl]methyl]quinolin-8-ol

SMILES c1ccc2c(c1)CCN(C2)Cc3cc(c4cccnc4c3O)Br

Canonical_SMILES Brc1cc(CN2CCc3c(C2)cccc3)c(c2c1cccn2)O

InChI 1/C19H17BrN2O/c20-17-10-15(19(23)18-16(17)6-3-8-21-18)12-22-9-7-13-4-1-2-5-14(13)11-22/h1-6,8,10,23H,7,9,11-12H2

InChI_3D 1S/C19H17BrN2O/c20-17-10-15(19(23)18-16(17)6-3-8-21-18)12-22-9-7-13-4-1-2-5-14(13)11-22/h1-6,8,10,23H,7,9,11-12H2

AuxInfo 1/0/N:1,2,3,5,6,4,16,8,18,7,17,19,10,11,12,9,15,13,14,23,20,21,22/rA:40cCCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s4;d5;d6s10;d7;s9;s12d13;s7d9;s10;s11;s16;s12;d8s13;s17s18s19;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;0,1.0089,0;7.8632,4.4764,0;7.8478,3.4684,0;.8707,-.4993,0;.8707,1.5185,0;6.0917,1.4805,0;6.996,4.9917,0;6.9727,2.9776,0;1.7371,0,0;1.7414,1.0089,0;5.2222,1.9921,0;6.1053,3.493,0;5.2246,3.001,0;6.9636,1.9776,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.3535,1.4968,0;6.1131,4.4991,0;3.4848,1.0014,0;4.3627,3.5082,0;7.826,1.4714,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2996,4.7204,0;8.2773,3.2124,0;.8712,-.9993,0;.8707,2.0185,0;6.0883,.9805,0;7.0028,5.4917,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;4.6012,1.0624,0;4.1058,1.9311,0;3.9276,3.2618,0;

Duplicates CHEMBL5196168_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196168_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196168_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196168_p0.sdf

Formula	C₁₉H₁₇BrN₂O
MW	369.26
InChIKey	ZHDNVUWDKJTWOS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.1991
PSA	36.36
MR	100.196
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.52259
PM7_Total_Energy_ev	-3452.27565
PM7_Electronic_Energy_ev	-26356.55664
PM7_Dipole_Debye	3.14336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	332.79
PM7_COSMO_Volue_cubic_ang	384.42
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	3.1070667176893383
OPENEYE_Name	5-bromo-7-[[(2~{R})-3,4-dihydro-1~{H}-isoquinolin-2-yl]methyl]quinolin-8-ol
SMILES	c1ccc2c(c1)CCN(C2)Cc3cc(c4cccnc4c3O)Br
Canonical_SMILES	Brc1cc(CN2CCc3c(C2)cccc3)c(c2c1cccn2)O
InChI	1/C19H17BrN2O/c20-17-10-15(19(23)18-16(17)6-3-8-21-18)12-22-9-7-13-4-1-2-5-14(13)11-22/h1-6,8,10,23H,7,9,11-12H2
InChI_3D	1S/C19H17BrN2O/c20-17-10-15(19(23)18-16(17)6-3-8-21-18)12-22-9-7-13-4-1-2-5-14(13)11-22/h1-6,8,10,23H,7,9,11-12H2
AuxInfo	1/0/N:1,2,3,5,6,4,16,8,18,7,17,19,10,11,12,9,15,13,14,23,20,21,22/rA:40cCCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s4;d5;d6s10;d7;s9;s12d13;s7d9;s10;s11;s16;s12;d8s13;s17s18s19;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;0,1.0089,0;7.8632,4.4764,0;7.8478,3.4684,0;.8707,-.4993,0;.8707,1.5185,0;6.0917,1.4805,0;6.996,4.9917,0;6.9727,2.9776,0;1.7371,0,0;1.7414,1.0089,0;5.2222,1.9921,0;6.1053,3.493,0;5.2246,3.001,0;6.9636,1.9776,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.3535,1.4968,0;6.1131,4.4991,0;3.4848,1.0014,0;4.3627,3.5082,0;7.826,1.4714,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2996,4.7204,0;8.2773,3.2124,0;.8712,-.9993,0;.8707,2.0185,0;6.0883,.9805,0;7.0028,5.4917,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;4.6012,1.0624,0;4.1058,1.9311,0;3.9276,3.2618,0;
Duplicates	CHEMBL5196168_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196168_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196168_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196168_p0.sdf