CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196187_p0 (2538939)

Formula C₂₂H₂₃F₂N₃O

MW 383.44

InChIKey RKWUYAPKMXCMHF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 3.6938

PSA 39.34

MR 115.005

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.8961

PM7_Total_Energy_ev -4797.40579

PM7_Electronic_Energy_ev -36376.7008

PM7_Dipole_Debye 3.99797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 399.25

PM7_COSMO_Volue_cubic_ang 453.06

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 2.762482345191041

OPENEYE_Name 7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one

SMILES c1cc(cc2c1cc(c(=O)[nH]2)CC)CN3CCN(CC3)c4ccc(cc4F)F

Canonical_SMILES CCc1cc2ccc(cc2[nH]c1=O)CN1CCN(CC1)c1ccc(cc1F)F

InChI 1/C22H23F2N3O/c1-2-16-12-17-4-3-15(11-20(17)25-22(16)28)14-26-7-9-27(10-8-26)21-6-5-18(23)13-19(21)24/h3-6,11-13H,2,7-10,14H2,1H3,(H,25,28)/f/h25H

InChI_3D 1S/C22H23F2N3O/c1-2-16-12-17-4-3-15(11-20(17)25-22(16)28)14-26-7-9-27(10-8-26)21-6-5-18(23)13-19(21)24/h3-6,11-13H,2,7-10,14H2,1H3,(H,25,28)

AuxInfo 1/1/N:20,22,2,1,4,3,18,19,16,17,5,13,6,21,8,14,7,11,12,10,9,15,27,28,23,25,24,26/E:(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2d5;s3;s5d7;s4d6;s6d9;s7;d13;s14;;;s16;s17;;s8;s14s20;s10s15;s9s16s17;s18s19s21;d15;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:.8707,-.4993,0;;-4.3464,4.5063,0;-5.2139,5.0038,0;.8707,1.5185,0;-6.0814,3.5011,0;1.7371,0,0;0,1.0089,0;-4.3464,3.5011,0;1.7414,1.0089,0;-6.0814,4.5063,0;-5.2139,2.9934,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-2.6157,3.5087,0;-3.4787,2.0037,0;-1.7438,3.0087,0;-2.6067,1.5037,0;5.496,-.0276,0;-.8675,1.5063,0;4.9911,-.8908,0;2.6125,1.5125,0;-3.4789,3.0037,0;-1.735,2.0038,0;4.3535,1.4968,0;-6.9467,5.0076,0;-5.2138,1.9934,0;.8712,-.9993,0;-.4326,-.2506,0;-3.9137,4.757,0;-5.2139,5.5038,0;.8707,2.0185,0;-6.5151,3.2524,0;2.6011,-1.0053,0;-2.9389,3.8901,0;-2.2958,3.8929,0;-3.6487,1.5335,0;-3.9712,2.09,0;-1.5751,3.4794,0;-1.2508,2.9252,0;-2.2857,1.1204,0;-2.9277,1.1204,0;5.0644,.2248,0;5.9276,-.28,0;5.7484,.404,0;-1.1162,1.0726,0;-.6188,1.9401,0;5.4227,-1.1432,0;4.7387,-1.3224,0;2.614,2.0125,0;

Duplicates CHEMBL5196187_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196187_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196187_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196187_p0.sdf

Formula	C₂₂H₂₃F₂N₃O
MW	383.44
InChIKey	RKWUYAPKMXCMHF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	3.6938
PSA	39.34
MR	115.005
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.8961
PM7_Total_Energy_ev	-4797.40579
PM7_Electronic_Energy_ev	-36376.7008
PM7_Dipole_Debye	3.99797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	399.25
PM7_COSMO_Volue_cubic_ang	453.06
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	2.762482345191041
OPENEYE_Name	7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one
SMILES	c1cc(cc2c1cc(c(=O)[nH]2)CC)CN3CCN(CC3)c4ccc(cc4F)F
Canonical_SMILES	CCc1cc2ccc(cc2[nH]c1=O)CN1CCN(CC1)c1ccc(cc1F)F
InChI	1/C22H23F2N3O/c1-2-16-12-17-4-3-15(11-20(17)25-22(16)28)14-26-7-9-27(10-8-26)21-6-5-18(23)13-19(21)24/h3-6,11-13H,2,7-10,14H2,1H3,(H,25,28)/f/h25H
InChI_3D	1S/C22H23F2N3O/c1-2-16-12-17-4-3-15(11-20(17)25-22(16)28)14-26-7-9-27(10-8-26)21-6-5-18(23)13-19(21)24/h3-6,11-13H,2,7-10,14H2,1H3,(H,25,28)
AuxInfo	1/1/N:20,22,2,1,4,3,18,19,16,17,5,13,6,21,8,14,7,11,12,10,9,15,27,28,23,25,24,26/E:(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2d5;s3;s5d7;s4d6;s6d9;s7;d13;s14;;;s16;s17;;s8;s14s20;s10s15;s9s16s17;s18s19s21;d15;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:.8707,-.4993,0;;-4.3464,4.5063,0;-5.2139,5.0038,0;.8707,1.5185,0;-6.0814,3.5011,0;1.7371,0,0;0,1.0089,0;-4.3464,3.5011,0;1.7414,1.0089,0;-6.0814,4.5063,0;-5.2139,2.9934,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-2.6157,3.5087,0;-3.4787,2.0037,0;-1.7438,3.0087,0;-2.6067,1.5037,0;5.496,-.0276,0;-.8675,1.5063,0;4.9911,-.8908,0;2.6125,1.5125,0;-3.4789,3.0037,0;-1.735,2.0038,0;4.3535,1.4968,0;-6.9467,5.0076,0;-5.2138,1.9934,0;.8712,-.9993,0;-.4326,-.2506,0;-3.9137,4.757,0;-5.2139,5.5038,0;.8707,2.0185,0;-6.5151,3.2524,0;2.6011,-1.0053,0;-2.9389,3.8901,0;-2.2958,3.8929,0;-3.6487,1.5335,0;-3.9712,2.09,0;-1.5751,3.4794,0;-1.2508,2.9252,0;-2.2857,1.1204,0;-2.9277,1.1204,0;5.0644,.2248,0;5.9276,-.28,0;5.7484,.404,0;-1.1162,1.0726,0;-.6188,1.9401,0;5.4227,-1.1432,0;4.7387,-1.3224,0;2.614,2.0125,0;
Duplicates	CHEMBL5196187_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196187_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196187_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196187_p0.sdf