CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111923_s0_p0_t1 (13027)

Formula C₁₈H₂₅FN₅O₂

MW 362.43

InChIKey WHQGCSCWTZJNSU-MITYOMKWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

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 1.65

logP 1.1146

PSA 105.73

MR 103.153

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.96935

PM7_Total_Energy_ev -4529.34563

PM7_Electronic_Energy_ev -35386.01184

PM7_Dipole_Debye 33.43676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.88

PM7_LUMO_Energy_ev -3.976

PM7_COSMO_Area_square_ang 379.62

PM7_COSMO_Volue_cubic_ang 432.77

PM7_Electron_Affinity_ev 3.976

PM7_Ionization_Energy_ev 10.88

PM7_Energy_Gap_ev 6.904

PM7_Global_Hardness_ev 3.452

PM7_Global_Softness_ev 0.28968713789107764

PM7_Chemical_Potential_ev -7.428

PM7_Electronigativity_ev 7.428

PM7_Back_Donation_Energy_ev -0.863

PM7_Electrophilicity_ev 7.99177056778679

OPENEYE_Name [(1~{S},3~{S})-1-[3-fluoro-6-(isopentylcarbamoyl)-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)NCCC(C)C

Canonical_SMILES CC(CCNC(=O)c1c[nH]c2c(c1=O)cc(c(n2)N1CC[C@@H](C1)[NH3+])F)C

InChI 1/C18H24FN5O2/c1-10(2)3-5-21-18(26)13-8-22-16-12(15(13)25)7-14(19)17(23-16)24-6-4-11(20)9-24/h7-8,10-11H,3-6,9,20H2,1-2H3,(H,21,26)(H,22,23,25)/p+1/fC18H25FN5O2/h20-22H/q+1

InChI_3D 1S/C18H24FN5O2/c1-10(2)3-5-21-18(26)13-8-22-16-12(15(13)25)7-14(19)17(23-16)24-6-4-11(20)9-24/h7-8,10-11H,3-6,9,20H2,1-2H3,(H,21,26)(H,22,23,25)/p+1/t11-/m0/s1

AuxInfo 1/1/N:14,15,16,10,17,11,1,6,12,18,13,2,8,3,7,4,5,9,26,23,22,20,19,21,24,25/E:(1,2)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;;s10s12;;;;s16;s14s15s16;d4s5;s4s6;s5s11s12;s9s17;s13;d7;d9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s20;s22;s23;s23;s23;/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;4.9911,-.8908,0;-1.9548,2.7098,0;-.9769,2.5007,0;-1.7848,1.0968,0;-2.4543,1.8417,0;7.8711,1.5931,0;8.8655,.5875,0;6.8655,.5987,0;5.8655,.6043,0;7.8655,.5931,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;5.8599,-.3957,0;-3.6255,.5414,0;2.5983,-1.5053,0;4.9855,-1.8908,0;-.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;8.3711,1.5903,0;7.3711,1.5959,0;7.8739,2.0931,0;8.8683,1.0875,0;8.8627,.0875,0;9.3655,.5847,0;6.8683,1.0987,0;6.8627,.0987,0;5.3655,.6071,0;5.8683,1.1043,0;7.8627,.0931,0;2.614,2.0125,0;6.2915,-.6481,0;-3.254,.2068,0;-3.9601,.1699,0;-3.997,.8761,0;

Duplicates CHEMBL111923_s0_p0_t1;CHEMBL111923_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p0_t1.sdf

Formula	C₁₈H₂₅FN₅O₂
MW	362.43
InChIKey	WHQGCSCWTZJNSU-MITYOMKWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
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	1.65
logP	1.1146
PSA	105.73
MR	103.153
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.96935
PM7_Total_Energy_ev	-4529.34563
PM7_Electronic_Energy_ev	-35386.01184
PM7_Dipole_Debye	33.43676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.88
PM7_LUMO_Energy_ev	-3.976
PM7_COSMO_Area_square_ang	379.62
PM7_COSMO_Volue_cubic_ang	432.77
PM7_Electron_Affinity_ev	3.976
PM7_Ionization_Energy_ev	10.88
PM7_Energy_Gap_ev	6.904
PM7_Global_Hardness_ev	3.452
PM7_Global_Softness_ev	0.28968713789107764
PM7_Chemical_Potential_ev	-7.428
PM7_Electronigativity_ev	7.428
PM7_Back_Donation_Energy_ev	-0.863
PM7_Electrophilicity_ev	7.99177056778679
OPENEYE_Name	[(1~{S},3~{S})-1-[3-fluoro-6-(isopentylcarbamoyl)-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)NCCC(C)C
Canonical_SMILES	CC(CCNC(=O)c1c[nH]c2c(c1=O)cc(c(n2)N1CC[C@@H](C1)[NH3+])F)C
InChI	1/C18H24FN5O2/c1-10(2)3-5-21-18(26)13-8-22-16-12(15(13)25)7-14(19)17(23-16)24-6-4-11(20)9-24/h7-8,10-11H,3-6,9,20H2,1-2H3,(H,21,26)(H,22,23,25)/p+1/fC18H25FN5O2/h20-22H/q+1
InChI_3D	1S/C18H24FN5O2/c1-10(2)3-5-21-18(26)13-8-22-16-12(15(13)25)7-14(19)17(23-16)24-6-4-11(20)9-24/h7-8,10-11H,3-6,9,20H2,1-2H3,(H,21,26)(H,22,23,25)/p+1/t11-/m0/s1
AuxInfo	1/1/N:14,15,16,10,17,11,1,6,12,18,13,2,8,3,7,4,5,9,26,23,22,20,19,21,24,25/E:(1,2)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;;s10s12;;;;s16;s14s15s16;d4s5;s4s6;s5s11s12;s9s17;s13;d7;d9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s20;s22;s23;s23;s23;/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;4.9911,-.8908,0;-1.9548,2.7098,0;-.9769,2.5007,0;-1.7848,1.0968,0;-2.4543,1.8417,0;7.8711,1.5931,0;8.8655,.5875,0;6.8655,.5987,0;5.8655,.6043,0;7.8655,.5931,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;5.8599,-.3957,0;-3.6255,.5414,0;2.5983,-1.5053,0;4.9855,-1.8908,0;-.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;8.3711,1.5903,0;7.3711,1.5959,0;7.8739,2.0931,0;8.8683,1.0875,0;8.8627,.0875,0;9.3655,.5847,0;6.8683,1.0987,0;6.8627,.0987,0;5.3655,.6071,0;5.8683,1.1043,0;7.8627,.0931,0;2.614,2.0125,0;6.2915,-.6481,0;-3.254,.2068,0;-3.9601,.1699,0;-3.997,.8761,0;
Duplicates	CHEMBL111923_s0_p0_t1;CHEMBL111923_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111923_s0_p0_t1.sdf