CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102442_p7 (2595)

Formula C₁₈H₁₈F₃N₃O₄

MW 397.36

InChIKey RBAUZVSUQJFECV-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP 2.7927

PSA 88.38

MR 102.803

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.61838

PM7_Total_Energy_ev -5585.55041

PM7_Electronic_Energy_ev -43285.54982

PM7_Dipole_Debye 45.38785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.915

PM7_LUMO_Energy_ev -2.149

PM7_COSMO_Area_square_ang 351.38

PM7_COSMO_Volue_cubic_ang 429.9

PM7_Electron_Affinity_ev 2.149

PM7_Ionization_Energy_ev 6.915

PM7_Energy_Gap_ev 4.766

PM7_Global_Hardness_ev 2.383

PM7_Global_Softness_ev 0.419639110365086

PM7_Chemical_Potential_ev -4.532

PM7_Electronigativity_ev 4.532

PM7_Back_Donation_Energy_ev -0.59575

PM7_Electrophilicity_ev 4.309488879563576

OPENEYE_Name 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate

SMILES c1c2c(c(c(c1F)N3CC[NH2+]CC3)OC(F)F)n(cc(c2=O)C(=O)[O-])C4CC4

Canonical_SMILES FC(Oc1c(N2CC[NH2+]CC2)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1)F

InChI 1/C18H18F3N3O4/c19-12-7-10-13(24(9-1-2-9)8-11(15(10)25)17(26)27)16(28-18(20)21)14(12)23-5-3-22-4-6-23/h7-9,18,22H,1-6H2,(H,26,27)/f/h22H

InChI_3D 1S/C18H18F3N3O4/c19-12-7-10-13(24(9-1-2-9)8-11(15(10)25)17(26)27)16(28-18(20)21)14(12)23-5-3-22-4-6-23/h7-9,18,22H,1-6H2,(H,26,27)/p+1

AuxInfo 1/1/N:11,12,13,14,15,16,1,7,17,2,9,6,3,4,8,5,10,18,26,27,28,19,21,20,22,23,24,25/E:(1,2)(3,4)(5,6)(20,21)(26,27)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCN+NNOOO-OFFFHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;;s13;s14;s11s12;;s13s14;s3s7s17;s4s15s16;d8;d10;s10;s5s18;s6;s18;s18;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.2532,1.8744,0;-2.3903,3.3794,0;-2.3813,1.3745,0;-1.5183,2.8794,0;2.6176,3.2625,0;.0047,3.0185,0;-3.262,2.8793,0;2.6125,1.5125,0;-1.5181,1.8794,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,2.5185,0;-.8653,-.5013,0;-.4953,2.1525,0;.5047,3.8845,0;.8712,-.9993,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-3.4219,1.4038,0;-3.7462,1.9579,0;-2.7113,3.7627,0;-2.0693,3.7627,0;-2.058,.993,0;-2.7012,.9902,0;-1.3483,3.3496,0;-1.0258,2.7931,0;2.1255,3.3511,0;-.4283,3.2685,0;-3.754,2.7901,0;-3.4335,3.349,0;

Duplicates CHEMBL102442_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102442_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102442_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102442_p7.sdf

Formula	C₁₈H₁₈F₃N₃O₄
MW	397.36
InChIKey	RBAUZVSUQJFECV-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	2.7927
PSA	88.38
MR	102.803
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.61838
PM7_Total_Energy_ev	-5585.55041
PM7_Electronic_Energy_ev	-43285.54982
PM7_Dipole_Debye	45.38785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.915
PM7_LUMO_Energy_ev	-2.149
PM7_COSMO_Area_square_ang	351.38
PM7_COSMO_Volue_cubic_ang	429.9
PM7_Electron_Affinity_ev	2.149
PM7_Ionization_Energy_ev	6.915
PM7_Energy_Gap_ev	4.766
PM7_Global_Hardness_ev	2.383
PM7_Global_Softness_ev	0.419639110365086
PM7_Chemical_Potential_ev	-4.532
PM7_Electronigativity_ev	4.532
PM7_Back_Donation_Energy_ev	-0.59575
PM7_Electrophilicity_ev	4.309488879563576
OPENEYE_Name	1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate
SMILES	c1c2c(c(c(c1F)N3CC[NH2+]CC3)OC(F)F)n(cc(c2=O)C(=O)[O-])C4CC4
Canonical_SMILES	FC(Oc1c(N2CC[NH2+]CC2)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1)F
InChI	1/C18H18F3N3O4/c19-12-7-10-13(24(9-1-2-9)8-11(15(10)25)17(26)27)16(28-18(20)21)14(12)23-5-3-22-4-6-23/h7-9,18,22H,1-6H2,(H,26,27)/f/h22H
InChI_3D	1S/C18H18F3N3O4/c19-12-7-10-13(24(9-1-2-9)8-11(15(10)25)17(26)27)16(28-18(20)21)14(12)23-5-3-22-4-6-23/h7-9,18,22H,1-6H2,(H,26,27)/p+1
AuxInfo	1/1/N:11,12,13,14,15,16,1,7,17,2,9,6,3,4,8,5,10,18,26,27,28,19,21,20,22,23,24,25/E:(1,2)(3,4)(5,6)(20,21)(26,27)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCN+NNOOO-OFFFHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;;s13;s14;s11s12;;s13s14;s3s7s17;s4s15s16;d8;d10;s10;s5s18;s6;s18;s18;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.2532,1.8744,0;-2.3903,3.3794,0;-2.3813,1.3745,0;-1.5183,2.8794,0;2.6176,3.2625,0;.0047,3.0185,0;-3.262,2.8793,0;2.6125,1.5125,0;-1.5181,1.8794,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,2.5185,0;-.8653,-.5013,0;-.4953,2.1525,0;.5047,3.8845,0;.8712,-.9993,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-3.4219,1.4038,0;-3.7462,1.9579,0;-2.7113,3.7627,0;-2.0693,3.7627,0;-2.058,.993,0;-2.7012,.9902,0;-1.3483,3.3496,0;-1.0258,2.7931,0;2.1255,3.3511,0;-.4283,3.2685,0;-3.754,2.7901,0;-3.4335,3.349,0;
Duplicates	CHEMBL102442_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102442_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102442_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102442_p7.sdf