CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194127_p7 (2536705)

Formula C₁₅H₁₄Cl₂FN₂O

MW 328.19

InChIKey COPSQDXDOHCGPU-ITLDARFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.6665

PSA 49.73

MR 84.9752

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.23264

PM7_Total_Energy_ev -3691.17735

PM7_Electronic_Energy_ev -24902.84424

PM7_Dipole_Debye 11.04991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.026

PM7_LUMO_Energy_ev -4.449

PM7_COSMO_Area_square_ang 318.91

PM7_COSMO_Volue_cubic_ang 356.59

PM7_Electron_Affinity_ev 4.449

PM7_Ionization_Energy_ev 13.026

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -8.7375

PM7_Electronigativity_ev 8.7375

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 8.901003410283316

OPENEYE_Name [(6~{S},8~{S})-3-chloro-8-(3-chloro-5-fluoro-phenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-7-ium-6-yl]methanol

SMILES c1c(cc(cc1F)Cl)C2c3c(cc(cn3)Cl)CC([NH2+]2)CO

Canonical_SMILES OC[C@@H]1Cc2cc(Cl)cnc2[C@@H]([NH2+]1)c1cc(F)cc(c1)Cl

InChI 1/C15H13Cl2FN2O/c16-10-1-8(3-12(18)5-10)15-14-9(2-11(17)6-19-14)4-13(7-21)20-15/h1-3,5-6,13,15,20-21H,4,7H2/p+1/fC15H14Cl2FN2O/h20H/q+1

InChI_3D 1S/C15H13Cl2FN2O/c16-10-1-8(3-12(18)5-10)15-14-9(2-11(17)6-19-14)4-13(7-21)20-15/h1-3,5-6,13,15,20-21H,4,7H2/p+1/t13-,15-/m0/s1

AuxInfo 1/1/N:2,3,1,12,4,5,15,6,7,9,10,8,14,11,13,20,21,19,16,17,18/F:m/rA:35cCCCCCCCCCCCCCCCNN+OFClClHHHHHHHHHHHHHH/rB:;;;;d1s2;d3;s1d4;d2s4;s3d5;s7;s7;s6s11;s12;s14;s5d11;s13s14;s15;s8;s9;s10;s1;s2;s3;s4;s5;s12;s12;s13;s14;s15;s15;s17;s18;s17;/rC:-3.3985,3.805,0;-4.7272,2.6891,0;-.8766,-.498,0;-5.0293,4.3976,0;.0043,1.0087,0;-3.7373,2.8642,0;-1.7434,.0073,0;-4.0395,4.5726,0;-5.3782,3.4549,0;;-1.7391,1.0162,0;-2.6098,-.492,0;-2.6098,1.5258,0;-3.4805,.0073,0;-4.0758,-1.6383,0;-.868,1.5198,0;-3.4805,1.0162,0;-4.416,-2.5787,0;-3.6966,5.512,0;-6.3629,3.2807,0;.8632,-.5049,0;-2.9062,3.8921,0;-4.8965,2.2186,0;-.8794,-.998,0;-5.3498,4.7814,0;.4386,1.2564,0;-2.2882,-.8749,0;-2.9305,-.8756,0;-2.2877,1.9082,0;-3.973,.0936,0;-3.6056,-1.8084,0;-4.546,-1.4682,0;-3.9727,.9284,0;-4.0939,-2.9611,0;-3.6534,1.4854,0;

Duplicates CHEMBL5194127_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194127_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194127_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194127_p7.sdf

Formula	C₁₅H₁₄Cl₂FN₂O
MW	328.19
InChIKey	COPSQDXDOHCGPU-ITLDARFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.6665
PSA	49.73
MR	84.9752
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.23264
PM7_Total_Energy_ev	-3691.17735
PM7_Electronic_Energy_ev	-24902.84424
PM7_Dipole_Debye	11.04991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.026
PM7_LUMO_Energy_ev	-4.449
PM7_COSMO_Area_square_ang	318.91
PM7_COSMO_Volue_cubic_ang	356.59
PM7_Electron_Affinity_ev	4.449
PM7_Ionization_Energy_ev	13.026
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-8.7375
PM7_Electronigativity_ev	8.7375
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	8.901003410283316
OPENEYE_Name	[(6~{S},8~{S})-3-chloro-8-(3-chloro-5-fluoro-phenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-7-ium-6-yl]methanol
SMILES	c1c(cc(cc1F)Cl)C2c3c(cc(cn3)Cl)CC([NH2+]2)CO
Canonical_SMILES	OC[C@@H]1Cc2cc(Cl)cnc2[C@@H]([NH2+]1)c1cc(F)cc(c1)Cl
InChI	1/C15H13Cl2FN2O/c16-10-1-8(3-12(18)5-10)15-14-9(2-11(17)6-19-14)4-13(7-21)20-15/h1-3,5-6,13,15,20-21H,4,7H2/p+1/fC15H14Cl2FN2O/h20H/q+1
InChI_3D	1S/C15H13Cl2FN2O/c16-10-1-8(3-12(18)5-10)15-14-9(2-11(17)6-19-14)4-13(7-21)20-15/h1-3,5-6,13,15,20-21H,4,7H2/p+1/t13-,15-/m0/s1
AuxInfo	1/1/N:2,3,1,12,4,5,15,6,7,9,10,8,14,11,13,20,21,19,16,17,18/F:m/rA:35cCCCCCCCCCCCCCCCNN+OFClClHHHHHHHHHHHHHH/rB:;;;;d1s2;d3;s1d4;d2s4;s3d5;s7;s7;s6s11;s12;s14;s5d11;s13s14;s15;s8;s9;s10;s1;s2;s3;s4;s5;s12;s12;s13;s14;s15;s15;s17;s18;s17;/rC:-3.3985,3.805,0;-4.7272,2.6891,0;-.8766,-.498,0;-5.0293,4.3976,0;.0043,1.0087,0;-3.7373,2.8642,0;-1.7434,.0073,0;-4.0395,4.5726,0;-5.3782,3.4549,0;;-1.7391,1.0162,0;-2.6098,-.492,0;-2.6098,1.5258,0;-3.4805,.0073,0;-4.0758,-1.6383,0;-.868,1.5198,0;-3.4805,1.0162,0;-4.416,-2.5787,0;-3.6966,5.512,0;-6.3629,3.2807,0;.8632,-.5049,0;-2.9062,3.8921,0;-4.8965,2.2186,0;-.8794,-.998,0;-5.3498,4.7814,0;.4386,1.2564,0;-2.2882,-.8749,0;-2.9305,-.8756,0;-2.2877,1.9082,0;-3.973,.0936,0;-3.6056,-1.8084,0;-4.546,-1.4682,0;-3.9727,.9284,0;-4.0939,-2.9611,0;-3.6534,1.4854,0;
Duplicates	CHEMBL5194127_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194127_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194127_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194127_p7.sdf