CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186038 (2527859)

Formula C₁₆H₁₉N₃

MW 253.35

InChIKey RMGRRDBQVJVCBQ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

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 3.85

logP 4.08838

PSA 48.71

MR 79.9577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.98003

PM7_Total_Energy_ev -2780.25526

PM7_Electronic_Energy_ev -20325.6176

PM7_Dipole_Debye 6.28716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 300.27

PM7_COSMO_Volue_cubic_ang 336.6

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 3.1569622597746854

OPENEYE_Name 1-(1-ethylpropylamino)-3-methyl-isoquinoline-4-carbonitrile

SMILES C(#N)c1c2ccccc2c(nc1C)NC(CC)CC

Canonical_SMILES CCC(Nc1nc(C)c(c2c1cccc2)C#N)CC

InChI 1/C16H19N3/c1-4-12(5-2)19-16-14-9-7-6-8-13(14)15(10-17)11(3)18-16/h6-9,12H,4-5H2,1-3H3,(H,18,19)/f/h19H

InChI_3D 1S/C16H19N3/c1-4-12(5-2)19-16-14-9-7-6-8-13(14)15(10-17)11(3)18-16/h6-9,12H,4-5H2,1-3H3,(H,18,19)

AuxInfo 1/1/N:12,13,11,14,15,2,3,4,5,1,9,16,7,8,6,10,17,18,19/E:(1,2)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;s1;d4s6;d5s7;d6;s8;s9;;;s12;s13;s14s15;t1;s9d10;s10s16;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s19;/rC:2.5983,-1.5053,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3437,-.5122,0;.0239,4.7701,0;2.7581,5.4941,0;.8885,4.2675,0;2.2556,4.6296,0;1.753,3.765,0;2.5927,-2.5053,0;3.4848,1.0014,0;2.6176,3.2625,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.5961,-.0805,0;4.0913,-.9438,0;4.7753,-.7646,0;.2752,5.2023,0;-.2274,4.3378,0;-.4084,5.0213,0;2.3258,5.7454,0;3.1904,5.2429,0;3.0093,5.9264,0;1.1397,4.6998,0;.6372,3.8353,0;2.6878,4.3783,0;1.8233,4.8808,0;1.5018,3.3327,0;3.0513,3.5112,0;

Duplicates CHEMBL5186038

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186038.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186038.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186038.sdf

Formula	C₁₆H₁₉N₃
MW	253.35
InChIKey	RMGRRDBQVJVCBQ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
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	3.85
logP	4.08838
PSA	48.71
MR	79.9577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.98003
PM7_Total_Energy_ev	-2780.25526
PM7_Electronic_Energy_ev	-20325.6176
PM7_Dipole_Debye	6.28716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	300.27
PM7_COSMO_Volue_cubic_ang	336.6
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	3.1569622597746854
OPENEYE_Name	1-(1-ethylpropylamino)-3-methyl-isoquinoline-4-carbonitrile
SMILES	C(#N)c1c2ccccc2c(nc1C)NC(CC)CC
Canonical_SMILES	CCC(Nc1nc(C)c(c2c1cccc2)C#N)CC
InChI	1/C16H19N3/c1-4-12(5-2)19-16-14-9-7-6-8-13(14)15(10-17)11(3)18-16/h6-9,12H,4-5H2,1-3H3,(H,18,19)/f/h19H
InChI_3D	1S/C16H19N3/c1-4-12(5-2)19-16-14-9-7-6-8-13(14)15(10-17)11(3)18-16/h6-9,12H,4-5H2,1-3H3,(H,18,19)
AuxInfo	1/1/N:12,13,11,14,15,2,3,4,5,1,9,16,7,8,6,10,17,18,19/E:(1,2)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;s1;d4s6;d5s7;d6;s8;s9;;;s12;s13;s14s15;t1;s9d10;s10s16;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s19;/rC:2.5983,-1.5053,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3437,-.5122,0;.0239,4.7701,0;2.7581,5.4941,0;.8885,4.2675,0;2.2556,4.6296,0;1.753,3.765,0;2.5927,-2.5053,0;3.4848,1.0014,0;2.6176,3.2625,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.5961,-.0805,0;4.0913,-.9438,0;4.7753,-.7646,0;.2752,5.2023,0;-.2274,4.3378,0;-.4084,5.0213,0;2.3258,5.7454,0;3.1904,5.2429,0;3.0093,5.9264,0;1.1397,4.6998,0;.6372,3.8353,0;2.6878,4.3783,0;1.8233,4.8808,0;1.5018,3.3327,0;3.0513,3.5112,0;
Duplicates	CHEMBL5186038
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186038.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186038.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186038.sdf