CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102442_p0 (2594)

Formula C₁₈H₁₈F₃N₃O₄

MW 397.36

InChIKey RBAUZVSUQJFECV-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.87

logP 2.5785

PSA 83.8

MR 101.84

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.43161

PM7_Total_Energy_ev -5588.89131

PM7_Electronic_Energy_ev -43003.09829

PM7_Dipole_Debye 7.11731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 351.84

PM7_COSMO_Volue_cubic_ang 429.47

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 3.3373728159673512

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

SMILES c1c2c(c(c(c1F)N3CCNCC3)OC(F)F)n(cc(c2=O)C(=O)O)C4CC4

Canonical_SMILES FC(Oc1c(N2CCNCC2)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/h26H

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)

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:11,12,13,14,15,16,1,7,17,2,9,6,3,4,8,5,10,18,26,27,28,19,21,20,22,24,23,25/E:(1,2)(3,4)(5,6)(20,21)/rA:46nCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHH/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;s24;/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;-2.3988,3.3843,0;-3.2618,1.8794,0;-1.5269,2.8843,0;-2.3899,1.3794,0;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;-2.7221,3.7658,0;-2.0789,3.7686,0;-3.4318,1.4092,0;-3.7543,1.9656,0;-1.3582,3.355,0;-1.0339,2.8009,0;-2.0688,.9961,0;-2.7109,.996,0;2.1255,3.3511,0;-.4283,3.2685,0;-3.6957,3.1281,0;5.6441,-.2694,0;

Duplicates CHEMBL102442_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102442_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102442_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102442_p0.sdf

Formula	C₁₈H₁₈F₃N₃O₄
MW	397.36
InChIKey	RBAUZVSUQJFECV-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.87
logP	2.5785
PSA	83.8
MR	101.84
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.43161
PM7_Total_Energy_ev	-5588.89131
PM7_Electronic_Energy_ev	-43003.09829
PM7_Dipole_Debye	7.11731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	351.84
PM7_COSMO_Volue_cubic_ang	429.47
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	3.3373728159673512
OPENEYE_Name	1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid
SMILES	c1c2c(c(c(c1F)N3CCNCC3)OC(F)F)n(cc(c2=O)C(=O)O)C4CC4
Canonical_SMILES	FC(Oc1c(N2CCNCC2)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/h26H
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)
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:11,12,13,14,15,16,1,7,17,2,9,6,3,4,8,5,10,18,26,27,28,19,21,20,22,24,23,25/E:(1,2)(3,4)(5,6)(20,21)/rA:46nCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHH/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;s24;/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;-2.3988,3.3843,0;-3.2618,1.8794,0;-1.5269,2.8843,0;-2.3899,1.3794,0;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;-2.7221,3.7658,0;-2.0789,3.7686,0;-3.4318,1.4092,0;-3.7543,1.9656,0;-1.3582,3.355,0;-1.0339,2.8009,0;-2.0688,.9961,0;-2.7109,.996,0;2.1255,3.3511,0;-.4283,3.2685,0;-3.6957,3.1281,0;5.6441,-.2694,0;
Duplicates	CHEMBL102442_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102442_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102442_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102442_p0.sdf