CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187775 (2529709)

Formula C₁₇H₁₉FN₄O

MW 314.36

InChIKey HETKEKNVKWLHLJ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.3604

PSA 58.12

MR 90.3977

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.67982

PM7_Total_Energy_ev -3850.23971

PM7_Electronic_Energy_ev -28605.43608

PM7_Dipole_Debye 2.12488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 325.41

PM7_COSMO_Volue_cubic_ang 373.69

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 2.814987091805299

OPENEYE_Name 1-[(2~{S},4~{R})-6-fluoro-2-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2~{H}-quinolin-1-yl]ethanone

SMILES c1cc(cc2c1N(C(CC2Nc3cnc(cn3)C)C)C(=O)C)F

Canonical_SMILES Fc1ccc2c(c1)[C@@H](C[C@@H](N2C(=O)C)C)Nc1cnc(cn1)C

InChI 1/C17H19FN4O/c1-10-8-20-17(9-19-10)21-15-6-11(2)22(12(3)23)16-5-4-13(18)7-14(15)16/h4-5,7-9,11,15H,6H2,1-3H3,(H,20,21)/f/h21H

InChI_3D 1S/C17H19FN4O/c1-10-8-20-17(9-19-10)21-15-6-11(2)22(12(3)23)16-5-4-13(18)7-14(15)16/h4-5,7-9,11,15H,6H2,1-3H3,(H,20,21)/t11-,15+/m0/s1

AuxInfo 1/1/N:15,17,16,2,1,12,3,4,5,9,14,11,8,6,13,7,10,23,18,19,21,20,22/F:m/rA:42cCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d4;s5;;;s6s12;s12;s9;s11;s14;d5s9;s4d10;s7s11s14;s10s13;d11;s8;s1;s2;s3;s4;s5;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.1803,-3.9239,0;1.903,-2.3785,0;1.7371,0,0;1.7414,1.0089,0;;2.189,-4.0896,0;2.8944,-2.2128,0;2.6154,2.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;1.8373,-5.0257,0;3.4829,3.01,0;5.2067,.6889,0;1.5552,-3.3161,0;3.5379,-2.9847,0;2.6125,1.5125,0;3.2421,-1.2752,0;1.7508,3.015,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.4972,-4.3107,0;1.5845,-1.9931,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.6585,1.4703,0;2.3054,-5.2015,0;1.3692,-4.8498,0;1.6615,-5.4938,0;3.2342,3.4437,0;3.7316,2.5762,0;3.9166,3.2587,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;3.735,-1.1914,0;

Duplicates CHEMBL5187775

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187775.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187775.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187775.sdf

Formula	C₁₇H₁₉FN₄O
MW	314.36
InChIKey	HETKEKNVKWLHLJ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.3604
PSA	58.12
MR	90.3977
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.67982
PM7_Total_Energy_ev	-3850.23971
PM7_Electronic_Energy_ev	-28605.43608
PM7_Dipole_Debye	2.12488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	325.41
PM7_COSMO_Volue_cubic_ang	373.69
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	2.814987091805299
OPENEYE_Name	1-[(2~{S},4~{R})-6-fluoro-2-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2~{H}-quinolin-1-yl]ethanone
SMILES	c1cc(cc2c1N(C(CC2Nc3cnc(cn3)C)C)C(=O)C)F
Canonical_SMILES	Fc1ccc2c(c1)[C@@H](C[C@@H](N2C(=O)C)C)Nc1cnc(cn1)C
InChI	1/C17H19FN4O/c1-10-8-20-17(9-19-10)21-15-6-11(2)22(12(3)23)16-5-4-13(18)7-14(15)16/h4-5,7-9,11,15H,6H2,1-3H3,(H,20,21)/f/h21H
InChI_3D	1S/C17H19FN4O/c1-10-8-20-17(9-19-10)21-15-6-11(2)22(12(3)23)16-5-4-13(18)7-14(15)16/h4-5,7-9,11,15H,6H2,1-3H3,(H,20,21)/t11-,15+/m0/s1
AuxInfo	1/1/N:15,17,16,2,1,12,3,4,5,9,14,11,8,6,13,7,10,23,18,19,21,20,22/F:m/rA:42cCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d4;s5;;;s6s12;s12;s9;s11;s14;d5s9;s4d10;s7s11s14;s10s13;d11;s8;s1;s2;s3;s4;s5;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.1803,-3.9239,0;1.903,-2.3785,0;1.7371,0,0;1.7414,1.0089,0;;2.189,-4.0896,0;2.8944,-2.2128,0;2.6154,2.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;1.8373,-5.0257,0;3.4829,3.01,0;5.2067,.6889,0;1.5552,-3.3161,0;3.5379,-2.9847,0;2.6125,1.5125,0;3.2421,-1.2752,0;1.7508,3.015,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.4972,-4.3107,0;1.5845,-1.9931,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.6585,1.4703,0;2.3054,-5.2015,0;1.3692,-4.8498,0;1.6615,-5.4938,0;3.2342,3.4437,0;3.7316,2.5762,0;3.9166,3.2587,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;3.735,-1.1914,0;
Duplicates	CHEMBL5187775
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187775.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187775.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187775.sdf