CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112020_s0_p0_t1 (13140)

Formula C₁₆H₂₁FN₅O₂

MW 334.37

InChIKey FODFVKXFVUVRMB-FRSAWKEUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 0.4769

PSA 105.73

MR 93.539

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.67636

PM7_Total_Energy_ev -4229.54637

PM7_Electronic_Energy_ev -31274.76025

PM7_Dipole_Debye 30.67427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.922

PM7_LUMO_Energy_ev -3.976

PM7_COSMO_Area_square_ang 347.51

PM7_COSMO_Volue_cubic_ang 383.85

PM7_Electron_Affinity_ev 3.976

PM7_Ionization_Energy_ev 10.922

PM7_Energy_Gap_ev 6.946

PM7_Global_Hardness_ev 3.473

PM7_Global_Softness_ev 0.28793550244745175

PM7_Chemical_Potential_ev -7.449

PM7_Electronigativity_ev 7.449

PM7_Back_Donation_Energy_ev -0.86825

PM7_Electrophilicity_ev 7.988425136769363

OPENEYE_Name [(1~{S},3~{S})-1-[3-fluoro-6-(isopropylcarbamoyl)-5-oxo-8~{H}-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]ammonium

SMILES c1c2c(nc(c1F)N3CCC(C3)[NH3+])[nH]cc(c2=O)C(=O)NC(C)C

Canonical_SMILES CC(NC(=O)c1c[nH]c2c(c1=O)cc(c(n2)N1CC[C@@H](C1)[NH3+])F)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)/p+1/fC16H21FN5O2/h18-20H/q+1

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)/p+1/t9-/m0/s1

AuxInfo 1/1/N:14,15,10,11,1,6,12,16,13,2,8,3,7,4,5,9,24,21,18,20,17,19,22,23/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNNNNN+OOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;;s10s12;;;s14s15;d4s5;s4s6;s5s11s12;s9s16;s13;d7;d9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;s20;s21;s21;s21;/rC:.8707,-.4993,0;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;4.3437,-.5122,0;-1.9548,2.7098,0;-.9769,2.5007,0;-1.7848,1.0968,0;-2.4543,1.8417,0;5.7062,-1.1538,0;4.6964,-2.8802,0;5.2013,-2.017,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;4.3381,-1.5121,0;-3.6255,.5414,0;2.5983,-1.5053,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;-2.4116,2.9129,0;-1.8001,3.1853,0;-.9251,2.998,0;-.4769,2.5021,0;-1.5347,.6639,0;-2.1894,.803,0;-2.859,2.1354,0;6.1378,-1.4062,0;5.2745,-.9014,0;5.9586,-.7222,0;4.2648,-2.6278,0;5.128,-3.1326,0;4.444,-3.3118,0;5.6329,-2.2694,0;2.614,2.0125,0;3.9037,-1.7597,0;-3.254,.2068,0;-3.9601,.1699,0;-3.997,.8761,0;

Duplicates CHEMBL112020_s0_p0_t1;CHEMBL112020_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p0_t1.sdf

Formula	C₁₆H₂₁FN₅O₂
MW	334.37
InChIKey	FODFVKXFVUVRMB-FRSAWKEUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	0.4769
PSA	105.73
MR	93.539
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.67636
PM7_Total_Energy_ev	-4229.54637
PM7_Electronic_Energy_ev	-31274.76025
PM7_Dipole_Debye	30.67427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.922
PM7_LUMO_Energy_ev	-3.976
PM7_COSMO_Area_square_ang	347.51
PM7_COSMO_Volue_cubic_ang	383.85
PM7_Electron_Affinity_ev	3.976
PM7_Ionization_Energy_ev	10.922
PM7_Energy_Gap_ev	6.946
PM7_Global_Hardness_ev	3.473
PM7_Global_Softness_ev	0.28793550244745175
PM7_Chemical_Potential_ev	-7.449
PM7_Electronigativity_ev	7.449
PM7_Back_Donation_Energy_ev	-0.86825
PM7_Electrophilicity_ev	7.988425136769363
OPENEYE_Name	[(1~{S},3~{S})-1-[3-fluoro-6-(isopropylcarbamoyl)-5-oxo-8~{H}-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]ammonium
SMILES	c1c2c(nc(c1F)N3CCC(C3)[NH3+])[nH]cc(c2=O)C(=O)NC(C)C
Canonical_SMILES	CC(NC(=O)c1c[nH]c2c(c1=O)cc(c(n2)N1CC[C@@H](C1)[NH3+])F)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)/p+1/fC16H21FN5O2/h18-20H/q+1
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)/p+1/t9-/m0/s1
AuxInfo	1/1/N:14,15,10,11,1,6,12,16,13,2,8,3,7,4,5,9,24,21,18,20,17,19,22,23/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNNNNN+OOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;;s10s12;;;s14s15;d4s5;s4s6;s5s11s12;s9s16;s13;d7;d9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;s20;s21;s21;s21;/rC:.8707,-.4993,0;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;4.3437,-.5122,0;-1.9548,2.7098,0;-.9769,2.5007,0;-1.7848,1.0968,0;-2.4543,1.8417,0;5.7062,-1.1538,0;4.6964,-2.8802,0;5.2013,-2.017,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;4.3381,-1.5121,0;-3.6255,.5414,0;2.5983,-1.5053,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;-2.4116,2.9129,0;-1.8001,3.1853,0;-.9251,2.998,0;-.4769,2.5021,0;-1.5347,.6639,0;-2.1894,.803,0;-2.859,2.1354,0;6.1378,-1.4062,0;5.2745,-.9014,0;5.9586,-.7222,0;4.2648,-2.6278,0;5.128,-3.1326,0;4.444,-3.3118,0;5.6329,-2.2694,0;2.614,2.0125,0;3.9037,-1.7597,0;-3.254,.2068,0;-3.9601,.1699,0;-3.997,.8761,0;
Duplicates	CHEMBL112020_s0_p0_t1;CHEMBL112020_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p0_t1.sdf