CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105265 (5463)

Formula C₁₇H₁₄FN₃O₃

MW 327.32

InChIKey NBRCSCSWSDBDCK-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 2.5083

PSA 76.6

MR 85.1383

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.41762

PM7_Total_Energy_ev -4184.78245

PM7_Electronic_Energy_ev -29996.63549

PM7_Dipole_Debye 4.56881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -1.803

PM7_COSMO_Area_square_ang 314.69

PM7_COSMO_Volue_cubic_ang 362.41

PM7_Electron_Affinity_ev 1.803

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -5.4765

PM7_Electronigativity_ev 5.4765

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 4.082217537770519

OPENEYE_Name 1-cyclopropyl-7-fluoro-8-imidazol-1-yl-9-methyl-4-oxo-quinolizine-3-carboxylic acid

SMILES c1cn(cn1)c2c(c3c(cc(c(=O)n3cc2F)C(=O)O)C4CC4)C

Canonical_SMILES Fc1cn2c(c(c1n1cncc1)C)c(cc(c2=O)C(=O)O)C1CC1

InChI 1/C17H14FN3O3/c1-9-14-11(10-2-3-10)6-12(17(23)24)16(22)21(14)7-13(18)15(9)20-5-4-19-8-20/h4-8,10H,2-3H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C17H14FN3O3/c1-9-14-11(10-2-3-10)6-12(17(23)24)16(22)21(14)7-13(18)15(9)20-5-4-19-8-20/h4-8,10H,2-3H2,1H3,(H,23,24)

AuxInfo 1/1/N:17,14,15,1,2,4,5,3,8,16,7,6,11,10,9,12,13,24,18,19,20,21,22,23/E:(2,3)(23,24)/F:17,14,15,1,2,4,5,3,8,16,7,6,11,10,9,12,13,24,18,19,20,21,23,22/E:(2,3)/rA:38nCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHH/rB:d1;;;;d4;s4;;d8;d7s8;d5s9;s6;s6;;s14;s7s14s15;s8;s1d3;s2s3s9;s5s10s12;d12;d13;s13;s11;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s23;/rC:5.936,.7996,0;5.2587,.0638,0;4.4606,1.4732,0;;2.5959,-1.5215,0;-.0051,-1.0055,0;.8685,.5011,0;2.6077,.4925,0;3.4775,-.0189,0;1.7375,-.0088,0;3.4717,-1.026,0;.8584,-1.5098,0;-.8736,-1.5011,0;-.111,2.4294,0;.5343,3.1933,0;.8749,2.2511,0;2.6121,1.4925,0;5.4425,1.671,0;4.3469,.4752,0;1.7315,-1.0158,0;.8516,-2.5098,0;-1.7371,-.9968,0;-.8787,-2.5011,0;4.3341,-1.5323,0;6.4327,.7425,0;5.3587,-.4261,0;4.0923,1.8113,0;-.4323,.2512,0;2.5923,-2.0215,0;-.5431,2.681,0;-.2839,1.9602,0;.968,3.4422,0;.2141,3.5773,0;1.3676,2.3365,0;2.1121,1.4947,0;3.1121,1.4903,0;2.6144,1.9925,0;-1.3129,-2.7489,0;

Duplicates CHEMBL105265

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105265.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105265.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105265.sdf

Formula	C₁₇H₁₄FN₃O₃
MW	327.32
InChIKey	NBRCSCSWSDBDCK-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	2.5083
PSA	76.6
MR	85.1383
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.41762
PM7_Total_Energy_ev	-4184.78245
PM7_Electronic_Energy_ev	-29996.63549
PM7_Dipole_Debye	4.56881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-1.803
PM7_COSMO_Area_square_ang	314.69
PM7_COSMO_Volue_cubic_ang	362.41
PM7_Electron_Affinity_ev	1.803
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-5.4765
PM7_Electronigativity_ev	5.4765
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	4.082217537770519
OPENEYE_Name	1-cyclopropyl-7-fluoro-8-imidazol-1-yl-9-methyl-4-oxo-quinolizine-3-carboxylic acid
SMILES	c1cn(cn1)c2c(c3c(cc(c(=O)n3cc2F)C(=O)O)C4CC4)C
Canonical_SMILES	Fc1cn2c(c(c1n1cncc1)C)c(cc(c2=O)C(=O)O)C1CC1
InChI	1/C17H14FN3O3/c1-9-14-11(10-2-3-10)6-12(17(23)24)16(22)21(14)7-13(18)15(9)20-5-4-19-8-20/h4-8,10H,2-3H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C17H14FN3O3/c1-9-14-11(10-2-3-10)6-12(17(23)24)16(22)21(14)7-13(18)15(9)20-5-4-19-8-20/h4-8,10H,2-3H2,1H3,(H,23,24)
AuxInfo	1/1/N:17,14,15,1,2,4,5,3,8,16,7,6,11,10,9,12,13,24,18,19,20,21,22,23/E:(2,3)(23,24)/F:17,14,15,1,2,4,5,3,8,16,7,6,11,10,9,12,13,24,18,19,20,21,23,22/E:(2,3)/rA:38nCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHH/rB:d1;;;;d4;s4;;d8;d7s8;d5s9;s6;s6;;s14;s7s14s15;s8;s1d3;s2s3s9;s5s10s12;d12;d13;s13;s11;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s23;/rC:5.936,.7996,0;5.2587,.0638,0;4.4606,1.4732,0;;2.5959,-1.5215,0;-.0051,-1.0055,0;.8685,.5011,0;2.6077,.4925,0;3.4775,-.0189,0;1.7375,-.0088,0;3.4717,-1.026,0;.8584,-1.5098,0;-.8736,-1.5011,0;-.111,2.4294,0;.5343,3.1933,0;.8749,2.2511,0;2.6121,1.4925,0;5.4425,1.671,0;4.3469,.4752,0;1.7315,-1.0158,0;.8516,-2.5098,0;-1.7371,-.9968,0;-.8787,-2.5011,0;4.3341,-1.5323,0;6.4327,.7425,0;5.3587,-.4261,0;4.0923,1.8113,0;-.4323,.2512,0;2.5923,-2.0215,0;-.5431,2.681,0;-.2839,1.9602,0;.968,3.4422,0;.2141,3.5773,0;1.3676,2.3365,0;2.1121,1.4947,0;3.1121,1.4903,0;2.6144,1.9925,0;-1.3129,-2.7489,0;
Duplicates	CHEMBL105265
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105265.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105265.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105265.sdf