CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112020_s0_p7_t0 (13141)

Formula C₁₆H₂₁FN₅O₂

MW 334.37

InChIKey FODFVKXFVUVRMB-PXBANHGPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 0.8892

PSA 105.99

MR 92.7363

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.6525

PM7_Total_Energy_ev -4228.92348

PM7_Electronic_Energy_ev -31048.03329

PM7_Dipole_Debye 28.62867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.522

PM7_LUMO_Energy_ev -4.093

PM7_COSMO_Area_square_ang 349.13

PM7_COSMO_Volue_cubic_ang 382.79

PM7_Electron_Affinity_ev 4.093

PM7_Ionization_Energy_ev 11.522

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -7.8075

PM7_Electronigativity_ev 7.8075

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 8.205284190335172

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

SMILES c1c2c(c(cnc2nc(c1F)N3CCC(C3)[NH3+])C(=O)NC(C)C)O

Canonical_SMILES CC(NC(=O)c1cnc2c(c1O)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/h18,20,23H/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:14,15,10,11,1,2,12,16,13,3,4,6,5,7,8,9,24,20,17,21,18,19,23,22/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNNNN+NOOFHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;4.9206,4.3631,0;-.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;5.9056,2.8941,0;-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;4.4438,4.2126,0;5.3975,4.5136,0;-.4304,-1.7506,0;1.305,-1.7488,0;4.7702,4.8399,0;

Duplicates CHEMBL112020_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p7_t0.sdf

Formula	C₁₆H₂₁FN₅O₂
MW	334.37
InChIKey	FODFVKXFVUVRMB-PXBANHGPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	0.8892
PSA	105.99
MR	92.7363
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.6525
PM7_Total_Energy_ev	-4228.92348
PM7_Electronic_Energy_ev	-31048.03329
PM7_Dipole_Debye	28.62867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.522
PM7_LUMO_Energy_ev	-4.093
PM7_COSMO_Area_square_ang	349.13
PM7_COSMO_Volue_cubic_ang	382.79
PM7_Electron_Affinity_ev	4.093
PM7_Ionization_Energy_ev	11.522
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-7.8075
PM7_Electronigativity_ev	7.8075
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	8.205284190335172
OPENEYE_Name	[(3~{S})-1-[3-fluoro-5-hydroxy-6-(isopropylcarbamoyl)-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]ammonium
SMILES	c1c2c(c(cnc2nc(c1F)N3CCC(C3)[NH3+])C(=O)NC(C)C)O
Canonical_SMILES	CC(NC(=O)c1cnc2c(c1O)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/h18,20,23H/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:14,15,10,11,1,2,12,16,13,3,4,6,5,7,8,9,24,20,17,21,18,19,23,22/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNNNN+NOOFHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;4.9206,4.3631,0;-.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;5.9056,2.8941,0;-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;4.4438,4.2126,0;5.3975,4.5136,0;-.4304,-1.7506,0;1.305,-1.7488,0;4.7702,4.8399,0;
Duplicates	CHEMBL112020_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112020_s0_p7_t0.sdf