CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194127_p0 (2536704)

Formula C₁₅H₁₃Cl₂FN₂O

MW 327.19

InChIKey COPSQDXDOHCGPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.4523

PSA 45.15

MR 84.0125

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.43166

PM7_Total_Energy_ev -3684.56925

PM7_Electronic_Energy_ev -24499.72488

PM7_Dipole_Debye 4.03498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.973

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 316.53

PM7_COSMO_Volue_cubic_ang 352.13

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 9.973

PM7_Energy_Gap_ev 9.146

PM7_Global_Hardness_ev 4.573

PM7_Global_Softness_ev 0.21867483052700634

PM7_Chemical_Potential_ev -5.4

PM7_Electronigativity_ev 5.4

PM7_Back_Donation_Energy_ev -1.14325

PM7_Electrophilicity_ev 3.1882790290837524

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

SMILES c1c(cc(cc1F)Cl)C2c3c(cc(cn3)Cl)CC(N2)CO

Canonical_SMILES OC[C@@H]1Cc2cc(Cl)cnc2[C@@H](N1)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

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/t13-,15-/m0/s1

AuxInfo 1/0/N:2,3,1,12,4,5,15,6,7,9,10,8,14,11,13,20,21,19,16,17,18/rA:34cCCCCCCCCCCCCCCCNNOFClClHHHHHHHHHHHHH/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;/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;-5.2042,.3095,0;-.868,1.5198,0;-3.4805,1.0162,0;-6.1892,.4822,0;-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;-3.6506,-.4629,0;-5.2906,-.183,0;-5.1179,.802,0;-3.9143,1.2649,0;-6.5102,.0988,0;

Duplicates CHEMBL5194127_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194127_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194127_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194127_p0.sdf

Formula	C₁₅H₁₃Cl₂FN₂O
MW	327.19
InChIKey	COPSQDXDOHCGPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.4523
PSA	45.15
MR	84.0125
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.43166
PM7_Total_Energy_ev	-3684.56925
PM7_Electronic_Energy_ev	-24499.72488
PM7_Dipole_Debye	4.03498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.973
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	316.53
PM7_COSMO_Volue_cubic_ang	352.13
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	9.973
PM7_Energy_Gap_ev	9.146
PM7_Global_Hardness_ev	4.573
PM7_Global_Softness_ev	0.21867483052700634
PM7_Chemical_Potential_ev	-5.4
PM7_Electronigativity_ev	5.4
PM7_Back_Donation_Energy_ev	-1.14325
PM7_Electrophilicity_ev	3.1882790290837524
OPENEYE_Name	[(6~{S},8~{S})-3-chloro-8-(3-chloro-5-fluoro-phenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-6-yl]methanol
SMILES	c1c(cc(cc1F)Cl)C2c3c(cc(cn3)Cl)CC(N2)CO
Canonical_SMILES	OC[C@@H]1Cc2cc(Cl)cnc2[C@@H](N1)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
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/t13-,15-/m0/s1
AuxInfo	1/0/N:2,3,1,12,4,5,15,6,7,9,10,8,14,11,13,20,21,19,16,17,18/rA:34cCCCCCCCCCCCCCCCNNOFClClHHHHHHHHHHHHH/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;/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;-5.2042,.3095,0;-.868,1.5198,0;-3.4805,1.0162,0;-6.1892,.4822,0;-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;-3.6506,-.4629,0;-5.2906,-.183,0;-5.1179,.802,0;-3.9143,1.2649,0;-6.5102,.0988,0;
Duplicates	CHEMBL5194127_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194127_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194127_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194127_p0.sdf