CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192521_t0 (2534911)

Formula C₁₈H₁₄FN₃O₃

MW 339.33

InChIKey NRSUDKNEORGSKJ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 4.2199

PSA 94.55

MR 95.6634

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.03131

PM7_Total_Energy_ev -4307.0091

PM7_Electronic_Energy_ev -30662.01195

PM7_Dipole_Debye 8.04449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -1.451

PM7_COSMO_Area_square_ang 330.46

PM7_COSMO_Volue_cubic_ang 370.33

PM7_Electron_Affinity_ev 1.451

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -5.2125

PM7_Electronigativity_ev 5.2125

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 3.6116118902033763

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

SMILES c1cc(c(cc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)[N+](=O)[O-])C

Canonical_SMILES Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(c(c1)[N](=O)O)C

InChI 1/C18H14FN3O3/c1-9-2-3-10(6-15(9)22(24)25)17-12-4-5-20-18(23)13-7-11(19)8-14(21-17)16(12)13/h2-3,6-8,21H,4-5H2,1H3,(H,20,23)/f/h20H

InChI_3D 1S/C18H15FN3O3/c1-9-2-3-10(6-15(9)22(24)25)17-12-4-5-20-18(23)13-7-11(19)8-14(21-17)16(12)13/h2-3,6-8,21H,4-5H2,1H3,(H,20,23)(H,24,25)

AuxInfo 1/1/N:18,2,1,16,17,3,4,5,10,7,13,9,8,11,12,6,14,15,25,20,19,21,23,22,24/E:(24,25)/F:m/E:m/CRV:22.5/rA:39nCCCCCCCCCCCCCCCCCCNNN+O-OOFHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s6;s2;s5d6;s3d10;s4d5;s7d9;s8;s9;s16;s10;s11s14;s15s17;s12;s21;d15;d21;s13;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s18;s19;s20;/rC:;-.8675,.4975,0;.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;-.8675,1.5027,0;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;-1.735,2.0001,0;1.8359,-.9984,0;4.7185,1.4123,0;0,3.0104,0;-.866,3.5104,0;5.9142,.2131,0;.866,3.5104,0;4.8112,-2.9427,0;0,-.5,0;-1.3001,.2469,0;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;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.4638,-1.3325,0;5.1099,1.7234,0;

Duplicates CHEMBL5192521_t0;CHEMBL5192521_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192521_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192521_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192521_t0.sdf

Formula	C₁₈H₁₄FN₃O₃
MW	339.33
InChIKey	NRSUDKNEORGSKJ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	4.2199
PSA	94.55
MR	95.6634
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.03131
PM7_Total_Energy_ev	-4307.0091
PM7_Electronic_Energy_ev	-30662.01195
PM7_Dipole_Debye	8.04449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-1.451
PM7_COSMO_Area_square_ang	330.46
PM7_COSMO_Volue_cubic_ang	370.33
PM7_Electron_Affinity_ev	1.451
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-5.2125
PM7_Electronigativity_ev	5.2125
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	3.6116118902033763
OPENEYE_Name	6-fluoro-2-(4-methyl-3-nitro-phenyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
SMILES	c1cc(c(cc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)[N+](=O)[O-])C
Canonical_SMILES	Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(c(c1)[N](=O)O)C
InChI	1/C18H14FN3O3/c1-9-2-3-10(6-15(9)22(24)25)17-12-4-5-20-18(23)13-7-11(19)8-14(21-17)16(12)13/h2-3,6-8,21H,4-5H2,1H3,(H,20,23)/f/h20H
InChI_3D	1S/C18H15FN3O3/c1-9-2-3-10(6-15(9)22(24)25)17-12-4-5-20-18(23)13-7-11(19)8-14(21-17)16(12)13/h2-3,6-8,21H,4-5H2,1H3,(H,20,23)(H,24,25)
AuxInfo	1/1/N:18,2,1,16,17,3,4,5,10,7,13,9,8,11,12,6,14,15,25,20,19,21,23,22,24/E:(24,25)/F:m/E:m/CRV:22.5/rA:39nCCCCCCCCCCCCCCCCCCNNN+O-OOFHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s6;s2;s5d6;s3d10;s4d5;s7d9;s8;s9;s16;s10;s11s14;s15s17;s12;s21;d15;d21;s13;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s18;s19;s20;/rC:;-.8675,.4975,0;.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;-.8675,1.5027,0;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;-1.735,2.0001,0;1.8359,-.9984,0;4.7185,1.4123,0;0,3.0104,0;-.866,3.5104,0;5.9142,.2131,0;.866,3.5104,0;4.8112,-2.9427,0;0,-.5,0;-1.3001,.2469,0;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;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.4638,-1.3325,0;5.1099,1.7234,0;
Duplicates	CHEMBL5192521_t0;CHEMBL5192521_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192521_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192521_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192521_t0.sdf