CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186842_p0 (2528709)

Formula C₁₉H₁₉ClFN₃

MW 343.83

InChIKey OFJKNMUHPYXMPH-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.8234

PSA 51.27

MR 98.3694

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.64733

PM7_Total_Energy_ev -3879.94754

PM7_Electronic_Energy_ev -30130.98156

PM7_Dipole_Debye 4.64602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 336.31

PM7_COSMO_Volue_cubic_ang 405.32

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 3.0820414137033825

OPENEYE_Name (6~{S})-6-[5-(5-chloro-2-pyridyl)-2-fluoro-phenyl]-6-methyl-5-azaspiro[2.5]oct-4-en-4-amine

SMILES c1cc(c(cc1c2ccc(cn2)Cl)C3(CCC4(C(=N3)N)CC4)C)F

Canonical_SMILES Clc1ccc(nc1)c1ccc(c(c1)[C@]1(C)CCC2(C(=N1)N)CC2)F

InChI 1/C19H19ClFN3/c1-18(6-7-19(8-9-19)17(22)24-18)14-10-12(2-4-15(14)21)16-5-3-13(20)11-23-16/h2-5,10-11H,6-9H2,1H3,(H2,22,24)/f/h22H2

InChI_3D 1S/C19H19ClFN3/c1-18(6-7-19(8-9-19)17(22)24-18)14-10-12(2-4-15(14)21)16-5-3-13(20)11-23-16/h2-5,10-11H,6-9H2,1H3,(H2,22,24)/t18-/m0/s1

AuxInfo 1/1/N:19,1,3,2,4,13,14,15,16,5,6,7,10,8,9,11,12,17,18,24,23,22,20,21/E:(8,9)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNFClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s5;s2d8;s3d6;s4s7;;;s13;;s15;s8s13;s12s14s15s16;s17;s6d11;d12s17;s12;s9;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s22;s22;/rC:-2.8762,-2.4142,0;-1.9318,-2.7584,0;-5.6941,-1.3922,0;-4.7545,-1.7345,0;-2.2821,-.7841,0;-5.1048,.2398,0;-3.0466,-1.4288,0;-1.3377,-1.1283,0;-1.1577,-2.1172,0;-5.8732,-.4083,0;-3.9862,-1.0864,0;1.5112,-.866,0;.5056,.8716,0;1.5112,.8716,0;2.8796,.5079,0;2.8852,-.4982,0;;2.0112,0,0;-1.3409,1.1245,0;-4.1574,-.096,0;.5056,-.866,0;2.3862,-2.3815,0;-.2182,-2.4596,0;-6.8142,-.07,0;-3.2598,-2.7349,0;-1.8466,-3.2511,0;-6.0763,-1.7145,0;-4.6672,-2.2268,0;-2.3695,-.2918,0;-5.1943,.7317,0;.036,1.0433,0;.5928,1.3639,0;1.4248,1.3641,0;1.9814,1.0417,0;2.706,.9768,0;3.3715,.5975,0;3.3781,-.5823,0;2.7168,-.969,0;-1.6622,.7414,0;-1.724,1.4458,0;-1.0196,1.5076,0;2.8862,-2.3816,0;2.1362,-2.8146,0;

Duplicates CHEMBL5186842_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186842_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186842_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186842_p0.sdf

Formula	C₁₉H₁₉ClFN₃
MW	343.83
InChIKey	OFJKNMUHPYXMPH-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.8234
PSA	51.27
MR	98.3694
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.64733
PM7_Total_Energy_ev	-3879.94754
PM7_Electronic_Energy_ev	-30130.98156
PM7_Dipole_Debye	4.64602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	336.31
PM7_COSMO_Volue_cubic_ang	405.32
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	3.0820414137033825
OPENEYE_Name	(6~{S})-6-[5-(5-chloro-2-pyridyl)-2-fluoro-phenyl]-6-methyl-5-azaspiro[2.5]oct-4-en-4-amine
SMILES	c1cc(c(cc1c2ccc(cn2)Cl)C3(CCC4(C(=N3)N)CC4)C)F
Canonical_SMILES	Clc1ccc(nc1)c1ccc(c(c1)[C@]1(C)CCC2(C(=N1)N)CC2)F
InChI	1/C19H19ClFN3/c1-18(6-7-19(8-9-19)17(22)24-18)14-10-12(2-4-15(14)21)16-5-3-13(20)11-23-16/h2-5,10-11H,6-9H2,1H3,(H2,22,24)/f/h22H2
InChI_3D	1S/C19H19ClFN3/c1-18(6-7-19(8-9-19)17(22)24-18)14-10-12(2-4-15(14)21)16-5-3-13(20)11-23-16/h2-5,10-11H,6-9H2,1H3,(H2,22,24)/t18-/m0/s1
AuxInfo	1/1/N:19,1,3,2,4,13,14,15,16,5,6,7,10,8,9,11,12,17,18,24,23,22,20,21/E:(8,9)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNFClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s5;s2d8;s3d6;s4s7;;;s13;;s15;s8s13;s12s14s15s16;s17;s6d11;d12s17;s12;s9;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s22;s22;/rC:-2.8762,-2.4142,0;-1.9318,-2.7584,0;-5.6941,-1.3922,0;-4.7545,-1.7345,0;-2.2821,-.7841,0;-5.1048,.2398,0;-3.0466,-1.4288,0;-1.3377,-1.1283,0;-1.1577,-2.1172,0;-5.8732,-.4083,0;-3.9862,-1.0864,0;1.5112,-.866,0;.5056,.8716,0;1.5112,.8716,0;2.8796,.5079,0;2.8852,-.4982,0;;2.0112,0,0;-1.3409,1.1245,0;-4.1574,-.096,0;.5056,-.866,0;2.3862,-2.3815,0;-.2182,-2.4596,0;-6.8142,-.07,0;-3.2598,-2.7349,0;-1.8466,-3.2511,0;-6.0763,-1.7145,0;-4.6672,-2.2268,0;-2.3695,-.2918,0;-5.1943,.7317,0;.036,1.0433,0;.5928,1.3639,0;1.4248,1.3641,0;1.9814,1.0417,0;2.706,.9768,0;3.3715,.5975,0;3.3781,-.5823,0;2.7168,-.969,0;-1.6622,.7414,0;-1.724,1.4458,0;-1.0196,1.5076,0;2.8862,-2.3816,0;2.1362,-2.8146,0;
Duplicates	CHEMBL5186842_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186842_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186842_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186842_p0.sdf