CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101249_p0_t0 (1324)

Formula C₁₅H₁₅ClFN₃O₂

MW 323.76

InChIKey PRUKFJPKSVLLFB-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

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 1.19

logP 1.9963

PSA 56.67

MR 89.6645

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.43194

PM7_Total_Energy_ev -3926.17413

PM7_Electronic_Energy_ev -26856.14314

PM7_Dipole_Debye 5.13583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -1.631

PM7_COSMO_Area_square_ang 314.92

PM7_COSMO_Volue_cubic_ang 352.45

PM7_Electron_Affinity_ev 1.631

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -5.429

PM7_Electronigativity_ev 5.429

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 3.880205502896261

OPENEYE_Name (7-chloro-6-fluoro-4-hydroxy-3-quinolyl)-(4-methylpiperazin-1-yl)methanone

SMILES c1c2c(cc(c1F)Cl)ncc(c2O)C(=O)N3CCN(CC3)C

Canonical_SMILES CN1CCN(CC1)C(=O)c1cnc2c(c1O)cc(c(c2)Cl)F

InChI 1/C15H15ClFN3O2/c1-19-2-4-20(5-3-19)15(22)10-8-18-13-7-11(16)12(17)6-9(13)14(10)21/h6-8H,2-5H2,1H3,(H,18,21)/f/h21H

InChI_3D 1S/C15H15ClFN3O2/c1-19-2-4-20(5-3-19)15(22)10-8-18-13-7-11(16)12(17)6-9(13)14(10)21/h6-8H,2-5H2,1H3,(H,18,21)

AuxInfo 1/1/N:15,13,14,11,12,1,2,3,4,5,9,8,6,7,10,22,21,16,18,17,20,19/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHH/rB:;;d1;s3;d2s4;s4d5;s1;s2d8;s5;;;s11;s12;;d3s6;s10s11s12;s13s14s15;d10;s7;s8;s9;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s20;/rC:.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;;0,1.0089,0;4.3437,-.5122,0;6.0743,-.5243,0;5.2154,.983,0;6.9476,-.0266,0;6.0886,1.4806,0;7.8278,1.4734,0;2.6125,1.5125,0;5.2125,-.017,0;6.959,.9783,0;4.3381,-1.5121,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;5.7501,-.9049,0;6.3932,-.9094,0;5.0466,1.4536,0;4.7226,.898,0;7.115,-.4977,0;7.4408,.0556,0;6.4107,1.8631,0;5.7686,1.8648,0;7.5803,1.9078,0;8.0754,1.039,0;8.2622,1.721,0;3.0299,-1.7577,0;

Duplicates CHEMBL101249_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p0_t0.sdf

Formula	C₁₅H₁₅ClFN₃O₂
MW	323.76
InChIKey	PRUKFJPKSVLLFB-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
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	1.19
logP	1.9963
PSA	56.67
MR	89.6645
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.43194
PM7_Total_Energy_ev	-3926.17413
PM7_Electronic_Energy_ev	-26856.14314
PM7_Dipole_Debye	5.13583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-1.631
PM7_COSMO_Area_square_ang	314.92
PM7_COSMO_Volue_cubic_ang	352.45
PM7_Electron_Affinity_ev	1.631
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-5.429
PM7_Electronigativity_ev	5.429
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	3.880205502896261
OPENEYE_Name	(7-chloro-6-fluoro-4-hydroxy-3-quinolyl)-(4-methylpiperazin-1-yl)methanone
SMILES	c1c2c(cc(c1F)Cl)ncc(c2O)C(=O)N3CCN(CC3)C
Canonical_SMILES	CN1CCN(CC1)C(=O)c1cnc2c(c1O)cc(c(c2)Cl)F
InChI	1/C15H15ClFN3O2/c1-19-2-4-20(5-3-19)15(22)10-8-18-13-7-11(16)12(17)6-9(13)14(10)21/h6-8H,2-5H2,1H3,(H,18,21)/f/h21H
InChI_3D	1S/C15H15ClFN3O2/c1-19-2-4-20(5-3-19)15(22)10-8-18-13-7-11(16)12(17)6-9(13)14(10)21/h6-8H,2-5H2,1H3,(H,18,21)
AuxInfo	1/1/N:15,13,14,11,12,1,2,3,4,5,9,8,6,7,10,22,21,16,18,17,20,19/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHH/rB:;;d1;s3;d2s4;s4d5;s1;s2d8;s5;;;s11;s12;;d3s6;s10s11s12;s13s14s15;d10;s7;s8;s9;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s20;/rC:.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;;0,1.0089,0;4.3437,-.5122,0;6.0743,-.5243,0;5.2154,.983,0;6.9476,-.0266,0;6.0886,1.4806,0;7.8278,1.4734,0;2.6125,1.5125,0;5.2125,-.017,0;6.959,.9783,0;4.3381,-1.5121,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;5.7501,-.9049,0;6.3932,-.9094,0;5.0466,1.4536,0;4.7226,.898,0;7.115,-.4977,0;7.4408,.0556,0;6.4107,1.8631,0;5.7686,1.8648,0;7.5803,1.9078,0;8.0754,1.039,0;8.2622,1.721,0;3.0299,-1.7577,0;
Duplicates	CHEMBL101249_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p0_t0.sdf