CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101249_p0_t1 (1325)

Formula C₁₅H₁₆ClFN₃O₂

MW 324.76

InChIKey PRUKFJPKSVLLFB-TUNISINRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.7982

PSA 57.61

MR 91.4299

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.54758

PM7_Total_Energy_ev -3933.55717

PM7_Electronic_Energy_ev -27474.19177

PM7_Dipole_Debye 18.76226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.804

PM7_LUMO_Energy_ev -3.877

PM7_COSMO_Area_square_ang 314.3

PM7_COSMO_Volue_cubic_ang 356.75

PM7_Electron_Affinity_ev 3.877

PM7_Ionization_Energy_ev 11.804

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -7.8405

PM7_Electronigativity_ev 7.8405

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 7.754943894285354

OPENEYE_Name 7-chloro-6-fluoro-3-(4-methylpiperazin-4-ium-1-carbonyl)-1~{H}-quinolin-4-one

SMILES c1c2c(cc(c1F)Cl)[nH]cc(c2=O)C(=O)N3CC[NH+](CC3)C

Canonical_SMILES C[NH+]1CCN(CC1)C(=O)c1c[nH]c2c(c1=O)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)/p+1/fC15H16ClFN3O2/h18-19H/q+1

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)/p+1

AuxInfo 1/1/N:15,13,14,11,12,1,2,7,3,9,6,5,4,8,10,22,21,16,18,17,19,20/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNN+OOFClHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7s8;s9;;;s11;s12;;s4s7;s10s11s12;s13s14s15;d8;d10;s5;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s18;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.9911,-.8908,0;6.7217,-.9029,0;5.8628,.6043,0;7.595,-.4052,0;6.736,1.102,0;9.3275,.2828,0;2.6125,1.5125,0;5.8599,-.3957,0;7.6064,.5996,0;2.5983,-1.5053,0;4.9855,-1.8908,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;6.3975,-1.2835,0;7.0406,-1.288,0;5.694,1.075,0;5.37,.5194,0;7.7624,-.8764,0;8.0882,-.3231,0;7.0581,1.4844,0;6.416,1.4862,0;9.418,.7745,0;9.237,-.209,0;9.8192,.1922,0;2.614,2.0125,0;7.7792,1.0689,0;

Duplicates CHEMBL101249_p0_t1;CHEMBL101249_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p0_t1.sdf

Formula	C₁₅H₁₆ClFN₃O₂
MW	324.76
InChIKey	PRUKFJPKSVLLFB-TUNISINRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.7982
PSA	57.61
MR	91.4299
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.54758
PM7_Total_Energy_ev	-3933.55717
PM7_Electronic_Energy_ev	-27474.19177
PM7_Dipole_Debye	18.76226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.804
PM7_LUMO_Energy_ev	-3.877
PM7_COSMO_Area_square_ang	314.3
PM7_COSMO_Volue_cubic_ang	356.75
PM7_Electron_Affinity_ev	3.877
PM7_Ionization_Energy_ev	11.804
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-7.8405
PM7_Electronigativity_ev	7.8405
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	7.754943894285354
OPENEYE_Name	7-chloro-6-fluoro-3-(4-methylpiperazin-4-ium-1-carbonyl)-1~{H}-quinolin-4-one
SMILES	c1c2c(cc(c1F)Cl)[nH]cc(c2=O)C(=O)N3CC[NH+](CC3)C
Canonical_SMILES	C[NH+]1CCN(CC1)C(=O)c1c[nH]c2c(c1=O)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)/p+1/fC15H16ClFN3O2/h18-19H/q+1
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)/p+1
AuxInfo	1/1/N:15,13,14,11,12,1,2,7,3,9,6,5,4,8,10,22,21,16,18,17,19,20/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNN+OOFClHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7s8;s9;;;s11;s12;;s4s7;s10s11s12;s13s14s15;d8;d10;s5;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s18;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.9911,-.8908,0;6.7217,-.9029,0;5.8628,.6043,0;7.595,-.4052,0;6.736,1.102,0;9.3275,.2828,0;2.6125,1.5125,0;5.8599,-.3957,0;7.6064,.5996,0;2.5983,-1.5053,0;4.9855,-1.8908,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;6.3975,-1.2835,0;7.0406,-1.288,0;5.694,1.075,0;5.37,.5194,0;7.7624,-.8764,0;8.0882,-.3231,0;7.0581,1.4844,0;6.416,1.4862,0;9.418,.7745,0;9.237,-.209,0;9.8192,.1922,0;2.614,2.0125,0;7.7792,1.0689,0;
Duplicates	CHEMBL101249_p0_t1;CHEMBL101249_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p0_t1.sdf