CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101249_p7_t0 (1326)

Formula C₁₅H₁₆ClFN₃O₂

MW 324.76

InChIKey PRUKFJPKSVLLFB-FASMVVQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.2105

PSA 57.87

MR 90.6272

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.01655

PM7_Total_Energy_ev -3932.97962

PM7_Electronic_Energy_ev -27355.26244

PM7_Dipole_Debye 26.23712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.774

PM7_LUMO_Energy_ev -4.39

PM7_COSMO_Area_square_ang 316.4

PM7_COSMO_Volue_cubic_ang 359.51

PM7_Electron_Affinity_ev 4.39

PM7_Ionization_Energy_ev 11.774

PM7_Energy_Gap_ev 7.384

PM7_Global_Hardness_ev 3.692

PM7_Global_Softness_ev 0.27085590465872156

PM7_Chemical_Potential_ev -8.082

PM7_Electronigativity_ev 8.082

PM7_Back_Donation_Energy_ev -0.923

PM7_Electrophilicity_ev 8.845981040086674

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

SMILES c1c2c(cc(c1F)Cl)ncc(c2O)C(=O)N3CC[NH+](CC3)C

Canonical_SMILES O=C(c1cnc2c(c1O)cc(c(c2)Cl)F)N1CC[NH+](CC1)C

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/h19,21H/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:15,13,14,11,12,1,2,3,4,5,9,8,6,7,10,22,21,16,18,17,20,19/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNN+OOFClHHHHHHHHHHHHHHHH/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;s18;/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;4.9911,-.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;4.9855,-1.8908,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;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;3.0299,-1.7577,0;7.7792,1.0689,0;

Duplicates CHEMBL101249_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p7_t0.sdf

Formula	C₁₅H₁₆ClFN₃O₂
MW	324.76
InChIKey	PRUKFJPKSVLLFB-FASMVVQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.2105
PSA	57.87
MR	90.6272
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.01655
PM7_Total_Energy_ev	-3932.97962
PM7_Electronic_Energy_ev	-27355.26244
PM7_Dipole_Debye	26.23712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.774
PM7_LUMO_Energy_ev	-4.39
PM7_COSMO_Area_square_ang	316.4
PM7_COSMO_Volue_cubic_ang	359.51
PM7_Electron_Affinity_ev	4.39
PM7_Ionization_Energy_ev	11.774
PM7_Energy_Gap_ev	7.384
PM7_Global_Hardness_ev	3.692
PM7_Global_Softness_ev	0.27085590465872156
PM7_Chemical_Potential_ev	-8.082
PM7_Electronigativity_ev	8.082
PM7_Back_Donation_Energy_ev	-0.923
PM7_Electrophilicity_ev	8.845981040086674
OPENEYE_Name	(7-chloro-6-fluoro-4-hydroxy-3-quinolyl)-(4-methylpiperazin-4-ium-1-yl)methanone
SMILES	c1c2c(cc(c1F)Cl)ncc(c2O)C(=O)N3CC[NH+](CC3)C
Canonical_SMILES	O=C(c1cnc2c(c1O)cc(c(c2)Cl)F)N1CC[NH+](CC1)C
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/h19,21H/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:15,13,14,11,12,1,2,3,4,5,9,8,6,7,10,22,21,16,18,17,20,19/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNN+OOFClHHHHHHHHHHHHHHHH/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;s18;/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;4.9911,-.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;4.9855,-1.8908,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;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;3.0299,-1.7577,0;7.7792,1.0689,0;
Duplicates	CHEMBL101249_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101249_p7_t0.sdf