CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197896 (2540801)

Formula C₁₇H₁₄FN₃O

MW 295.32

InChIKey QIPXAANIQSJWJB-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.7521

PSA 70.91

MR 87.8603

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.81623

PM7_Total_Energy_ev -3596.52984

PM7_Electronic_Energy_ev -24894.44719

PM7_Dipole_Debye 8.34192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 299.86

PM7_COSMO_Volue_cubic_ang 332.45

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -4.7805

PM7_Electronigativity_ev 4.7805

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 2.959873105815309

OPENEYE_Name 2-(3-aminophenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

SMILES c1cc(cc(c1)N)c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3

Canonical_SMILES Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1cccc(c1)N

InChI 1/C17H14FN3O/c18-10-7-13-15-12(4-5-20-17(13)22)16(21-14(15)8-10)9-2-1-3-11(19)6-9/h1-3,6-8,21H,4-5,19H2,(H,20,22)/f/h20H

InChI_3D 1S/C17H14FN3O/c18-10-7-13-15-12(4-5-20-17(13)22)16(21-14(15)8-10)9-2-1-3-11(19)6-9/h1-3,6-8,21H,4-5,19H2,(H,20,22)

AuxInfo 1/1/N:1,2,3,16,17,4,5,6,8,13,12,10,9,11,7,14,15,22,20,19,18,21/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;s6d7;d3s4;s5d6;s8d10;s9;s10;s16;s11s14;s15s17;s12;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s19;s20;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;4.8137,-1.2107,0;3.3125,-2.0745,0;3.315,-.3425,0;.8675,.4975,0;4.315,-.3439,0;2.6469,.4017,0;2.8137,-1.2078,0;0,2.0104,0;4.3125,-2.076,0;1.7328,-.0038,0;4.9396,.437,0;2.9166,1.4149,0;3.8182,1.8475,0;1.8359,-.9984,0;4.7185,1.4123,0;0,3.0104,0;5.9142,.2131,0;4.8112,-2.9427,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3137,-1.2114,0;3.0618,-2.5072,0;2.4166,1.4156,0;2.806,1.9025,0;3.507,2.2388,0;4.1305,2.2379,0;1.4638,-1.3325,0;5.1099,1.7234,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates CHEMBL5197896

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197896.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197896.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197896.sdf

Formula	C₁₇H₁₄FN₃O
MW	295.32
InChIKey	QIPXAANIQSJWJB-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.7521
PSA	70.91
MR	87.8603
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.81623
PM7_Total_Energy_ev	-3596.52984
PM7_Electronic_Energy_ev	-24894.44719
PM7_Dipole_Debye	8.34192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	299.86
PM7_COSMO_Volue_cubic_ang	332.45
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-4.7805
PM7_Electronigativity_ev	4.7805
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	2.959873105815309
OPENEYE_Name	2-(3-aminophenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
SMILES	c1cc(cc(c1)N)c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3
Canonical_SMILES	Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1cccc(c1)N
InChI	1/C17H14FN3O/c18-10-7-13-15-12(4-5-20-17(13)22)16(21-14(15)8-10)9-2-1-3-11(19)6-9/h1-3,6-8,21H,4-5,19H2,(H,20,22)/f/h20H
InChI_3D	1S/C17H14FN3O/c18-10-7-13-15-12(4-5-20-17(13)22)16(21-14(15)8-10)9-2-1-3-11(19)6-9/h1-3,6-8,21H,4-5,19H2,(H,20,22)
AuxInfo	1/1/N:1,2,3,16,17,4,5,6,8,13,12,10,9,11,7,14,15,22,20,19,18,21/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;s6d7;d3s4;s5d6;s8d10;s9;s10;s16;s11s14;s15s17;s12;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s19;s20;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;4.8137,-1.2107,0;3.3125,-2.0745,0;3.315,-.3425,0;.8675,.4975,0;4.315,-.3439,0;2.6469,.4017,0;2.8137,-1.2078,0;0,2.0104,0;4.3125,-2.076,0;1.7328,-.0038,0;4.9396,.437,0;2.9166,1.4149,0;3.8182,1.8475,0;1.8359,-.9984,0;4.7185,1.4123,0;0,3.0104,0;5.9142,.2131,0;4.8112,-2.9427,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3137,-1.2114,0;3.0618,-2.5072,0;2.4166,1.4156,0;2.806,1.9025,0;3.507,2.2388,0;4.1305,2.2379,0;1.4638,-1.3325,0;5.1099,1.7234,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	CHEMBL5197896
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197896.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197896.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197896.sdf