CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112043_p0_t1 (13163)

Formula C₁₇H₂₅FN₅O

MW 334.42

InChIKey ZRZUWPPQYVTCNN-SVHUMHPXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 0.3524

PSA 68.84

MR 98.1131

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.0072

PM7_Total_Energy_ev -4111.07637

PM7_Electronic_Energy_ev -30906.81122

PM7_Dipole_Debye 8.12697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.102

PM7_LUMO_Energy_ev -3.723

PM7_COSMO_Area_square_ang 369.77

PM7_COSMO_Volue_cubic_ang 402.67

PM7_Electron_Affinity_ev 3.723

PM7_Ionization_Energy_ev 11.102

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -7.4125

PM7_Electronigativity_ev 7.4125

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 7.446152087003659

OPENEYE_Name 2-(dimethylamino)ethyl-[(6-fluoro-4-oxo-7-pyrrolidin-1-yl-1~{H}-1,8-naphthyridin-3-yl)methyl]ammonium

SMILES c1c2c(nc(c1F)N3CCCC3)[nH]cc(c2=O)C[NH2+]CCN(C)C

Canonical_SMILES CN(CC[NH2+]Cc1c[nH]c2c(c1=O)cc(c(n2)N1CCCC1)F)C

InChI 1/C17H24FN5O/c1-22(2)8-5-19-10-12-11-20-16-13(15(12)24)9-14(18)17(21-16)23-6-3-4-7-23/h9,11,19H,3-8,10H2,1-2H3,(H,20,21,24)/p+1/fC17H25FN5O/h19-20H/q+1

InChI_3D 1S/C17H24FN5O/c1-22(2)8-5-19-10-12-11-20-16-13(15(12)24)9-14(18)17(21-16)23-6-3-4-7-23/h9,11,19H,3-8,10H2,1-2H3,(H,20,21,24)/p+1

AuxInfo 1/1/N:13,14,9,10,17,11,12,16,1,15,6,8,2,3,7,4,5,24,22,19,18,21,20,23/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCNNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;;s9;s9;s10;;;s8;;s16;d4s5;s4s6;s5s11s12;s13s14s16;s15s17;d7;s3;s1;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s22;s22;/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;-1.9548,2.7098,0;-2.4543,1.8417,0;-.9769,2.5007,0;-1.7848,1.0968,0;8.6653,-2.0364,0;7.7909,-3.5315,0;4.3437,-.5122,0;6.9333,-2.0267,0;6.0701,-1.5219,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;7.7965,-2.5316,0;5.2069,-1.017,0;2.5983,-1.5053,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;-2.4116,2.9129,0;-1.8001,3.1853,0;-2.7889,1.4702,0;-2.859,2.1354,0;-.9251,2.998,0;-.4769,2.5021,0;-1.5347,.6639,0;-2.1894,.803,0;8.4178,-1.602,0;8.9129,-2.4708,0;9.0998,-1.7889,0;8.2909,-3.5344,0;7.2909,-3.5287,0;7.7881,-4.0315,0;4.0913,-.9438,0;4.5961,-.0806,0;6.6809,-2.4583,0;7.1857,-1.5951,0;6.3225,-1.0903,0;5.8177,-1.9535,0;2.614,2.0125,0;4.9545,-1.4486,0;5.4593,-.5854,0;

Duplicates CHEMBL112043_p0_t1;CHEMBL112043_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p0_t1.sdf

Formula	C₁₇H₂₅FN₅O
MW	334.42
InChIKey	ZRZUWPPQYVTCNN-SVHUMHPXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	0.3524
PSA	68.84
MR	98.1131
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.0072
PM7_Total_Energy_ev	-4111.07637
PM7_Electronic_Energy_ev	-30906.81122
PM7_Dipole_Debye	8.12697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.102
PM7_LUMO_Energy_ev	-3.723
PM7_COSMO_Area_square_ang	369.77
PM7_COSMO_Volue_cubic_ang	402.67
PM7_Electron_Affinity_ev	3.723
PM7_Ionization_Energy_ev	11.102
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-7.4125
PM7_Electronigativity_ev	7.4125
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	7.446152087003659
OPENEYE_Name	2-(dimethylamino)ethyl-[(6-fluoro-4-oxo-7-pyrrolidin-1-yl-1~{H}-1,8-naphthyridin-3-yl)methyl]ammonium
SMILES	c1c2c(nc(c1F)N3CCCC3)[nH]cc(c2=O)C[NH2+]CCN(C)C
Canonical_SMILES	CN(CC[NH2+]Cc1c[nH]c2c(c1=O)cc(c(n2)N1CCCC1)F)C
InChI	1/C17H24FN5O/c1-22(2)8-5-19-10-12-11-20-16-13(15(12)24)9-14(18)17(21-16)23-6-3-4-7-23/h9,11,19H,3-8,10H2,1-2H3,(H,20,21,24)/p+1/fC17H25FN5O/h19-20H/q+1
InChI_3D	1S/C17H24FN5O/c1-22(2)8-5-19-10-12-11-20-16-13(15(12)24)9-14(18)17(21-16)23-6-3-4-7-23/h9,11,19H,3-8,10H2,1-2H3,(H,20,21,24)/p+1
AuxInfo	1/1/N:13,14,9,10,17,11,12,16,1,15,6,8,2,3,7,4,5,24,22,19,18,21,20,23/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCNNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;;s9;s9;s10;;;s8;;s16;d4s5;s4s6;s5s11s12;s13s14s16;s15s17;d7;s3;s1;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s22;s22;/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;-1.9548,2.7098,0;-2.4543,1.8417,0;-.9769,2.5007,0;-1.7848,1.0968,0;8.6653,-2.0364,0;7.7909,-3.5315,0;4.3437,-.5122,0;6.9333,-2.0267,0;6.0701,-1.5219,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;7.7965,-2.5316,0;5.2069,-1.017,0;2.5983,-1.5053,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;-2.4116,2.9129,0;-1.8001,3.1853,0;-2.7889,1.4702,0;-2.859,2.1354,0;-.9251,2.998,0;-.4769,2.5021,0;-1.5347,.6639,0;-2.1894,.803,0;8.4178,-1.602,0;8.9129,-2.4708,0;9.0998,-1.7889,0;8.2909,-3.5344,0;7.2909,-3.5287,0;7.7881,-4.0315,0;4.0913,-.9438,0;4.5961,-.0806,0;6.6809,-2.4583,0;7.1857,-1.5951,0;6.3225,-1.0903,0;5.8177,-1.9535,0;2.614,2.0125,0;4.9545,-1.4486,0;5.4593,-.5854,0;
Duplicates	CHEMBL112043_p0_t1;CHEMBL112043_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112043_p0_t1.sdf