CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112020_s0_p0_t0 (13139)

Formula C₁₆H₂₀FN₅O₂

MW 333.37

InChIKey FODFVKXFVUVRMB-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 2.3063

PSA 104.37

MR 91.4786

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.86719

PM7_Total_Energy_ev -4222.30048

PM7_Electronic_Energy_ev -30687.48666

PM7_Dipole_Debye 2.60323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 346.65

PM7_COSMO_Volue_cubic_ang 380.17

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -4.927

PM7_Electronigativity_ev 4.927

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 3.143658249158249

OPENEYE_Name 7-[(3~{S})-3-aminopyrrolidin-1-yl]-6-fluoro-4-hydroxy-~{N}-isopropyl-1,8-naphthyridine-3-carboxamide

SMILES c1c2c(c(cnc2nc(c1F)N3CCC(C3)N)C(=O)NC(C)C)O

Canonical_SMILES N[C@H]1CCN(C1)c1nc2ncc(c(c2cc1F)O)C(=O)NC(C)C

InChI 1/C16H20FN5O2/c1-8(2)20-16(24)11-6-19-14-10(13(11)23)5-12(17)15(21-14)22-4-3-9(18)7-22/h5-6,8-9H,3-4,7,18H2,1-2H3,(H,20,24)(H,19,21,23)/f/h20,23H

InChI_3D 1S/C16H20FN5O2/c1-8(2)20-16(24)11-6-19-14-10(13(11)23)5-12(17)15(21-14)22-4-3-9(18)7-22/h5-6,8-9H,3-4,7,18H2,1-2H3,(H,20,24)(H,19,21,23)/t9-/m0/s1

AuxInfo 1/1/N:14,15,10,11,1,2,12,16,13,3,4,6,5,7,8,9,24,20,17,21,18,19,23,22/E:(1,2)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1;s3;d6;s4;;s10;;s10s12;;;s14s15;d2s7;d7s8;s8s11s12;s13;s9s16;d9;s5;s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s20;s20;s21;s23;/rC:2.6039,-.5053,0;0,1.0089,0;1.7371,0,0;;.8707,-.4993,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;-.8653,-.5013,0;5.9421,1.8235,0;5.266,1.0868,0;4.4657,2.4951,0;5.4473,2.6942,0;-2.2304,-1.1372,0;-1.2278,-2.8678,0;-1.7291,-2.0025,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;7.0514,3.3937,0;-.8638,-1.5013,0;-1.732,-.0025,0;.8718,-1.4993,0;4.3437,-.5122,0;2.6011,-1.0053,0;-.4338,1.2576,0;6.3489,2.1142,0;6.2734,1.449,0;5.6683,.7899,0;5.0136,.6551,0;3.9657,2.499,0;4.4177,2.9928,0;5.2968,3.171,0;-2.663,-1.3879,0;-1.7977,-.8866,0;-2.481,-.7046,0;-.7952,-2.6172,0;-1.6605,-3.1185,0;-.9772,-3.3005,0;-2.1618,-2.2532,0;7.1075,3.8906,0;7.4537,3.0967,0;-.4304,-1.7506,0;1.305,-1.7488,0;

Duplicates CHEMBL112020_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p0_t0.sdf

Formula	C₁₆H₂₀FN₅O₂
MW	333.37
InChIKey	FODFVKXFVUVRMB-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	2.3063
PSA	104.37
MR	91.4786
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.86719
PM7_Total_Energy_ev	-4222.30048
PM7_Electronic_Energy_ev	-30687.48666
PM7_Dipole_Debye	2.60323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	346.65
PM7_COSMO_Volue_cubic_ang	380.17
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-4.927
PM7_Electronigativity_ev	4.927
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	3.143658249158249
OPENEYE_Name	7-[(3~{S})-3-aminopyrrolidin-1-yl]-6-fluoro-4-hydroxy-~{N}-isopropyl-1,8-naphthyridine-3-carboxamide
SMILES	c1c2c(c(cnc2nc(c1F)N3CCC(C3)N)C(=O)NC(C)C)O
Canonical_SMILES	N[C@H]1CCN(C1)c1nc2ncc(c(c2cc1F)O)C(=O)NC(C)C
InChI	1/C16H20FN5O2/c1-8(2)20-16(24)11-6-19-14-10(13(11)23)5-12(17)15(21-14)22-4-3-9(18)7-22/h5-6,8-9H,3-4,7,18H2,1-2H3,(H,20,24)(H,19,21,23)/f/h20,23H
InChI_3D	1S/C16H20FN5O2/c1-8(2)20-16(24)11-6-19-14-10(13(11)23)5-12(17)15(21-14)22-4-3-9(18)7-22/h5-6,8-9H,3-4,7,18H2,1-2H3,(H,20,24)(H,19,21,23)/t9-/m0/s1
AuxInfo	1/1/N:14,15,10,11,1,2,12,16,13,3,4,6,5,7,8,9,24,20,17,21,18,19,23,22/E:(1,2)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1;s3;d6;s4;;s10;;s10s12;;;s14s15;d2s7;d7s8;s8s11s12;s13;s9s16;d9;s5;s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s20;s20;s21;s23;/rC:2.6039,-.5053,0;0,1.0089,0;1.7371,0,0;;.8707,-.4993,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;-.8653,-.5013,0;5.9421,1.8235,0;5.266,1.0868,0;4.4657,2.4951,0;5.4473,2.6942,0;-2.2304,-1.1372,0;-1.2278,-2.8678,0;-1.7291,-2.0025,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;7.0514,3.3937,0;-.8638,-1.5013,0;-1.732,-.0025,0;.8718,-1.4993,0;4.3437,-.5122,0;2.6011,-1.0053,0;-.4338,1.2576,0;6.3489,2.1142,0;6.2734,1.449,0;5.6683,.7899,0;5.0136,.6551,0;3.9657,2.499,0;4.4177,2.9928,0;5.2968,3.171,0;-2.663,-1.3879,0;-1.7977,-.8866,0;-2.481,-.7046,0;-.7952,-2.6172,0;-1.6605,-3.1185,0;-.9772,-3.3005,0;-2.1618,-2.2532,0;7.1075,3.8906,0;7.4537,3.0967,0;-.4304,-1.7506,0;1.305,-1.7488,0;
Duplicates	CHEMBL112020_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p0_t0.sdf