CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104989 (5185)

Formula C₂₄H₂₂F₃N₃O₄

MW 473.46

InChIKey WCYUNZNLIRCHCA-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 4.2317

PSA 75.01

MR 126.979

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.53162

PM7_Total_Energy_ev -6379.3925

PM7_Electronic_Energy_ev -53783.34576

PM7_Dipole_Debye 5.78622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.28

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 429.34

PM7_COSMO_Volue_cubic_ang 522.79

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 8.28

PM7_Energy_Gap_ev 7.102

PM7_Global_Hardness_ev 3.551

PM7_Global_Softness_ev 0.28161081385525205

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -0.88775

PM7_Electrophilicity_ev 3.1488934103069557

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

SMILES c1ccc(cc1)N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C5CC5)C(=O)O)OC(F)F

Canonical_SMILES FC(Oc1c(N2CCN(CC2)c2ccccc2)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1)F

InChI 1/C24H22F3N3O4/c25-18-12-16-19(30(15-6-7-15)13-17(21(16)31)23(32)33)22(34-24(26)27)20(18)29-10-8-28(9-11-29)14-4-2-1-3-5-14/h1-5,12-13,15,24H,6-11H2,(H,32,33)/f/h32H

InChI_3D 1S/C24H22F3N3O4/c25-18-12-16-19(30(15-6-7-15)13-17(21(16)31)23(32)33)22(34-24(26)27)20(18)29-10-8-28(9-11-29)14-4-2-1-3-5-14/h1-5,12-13,15,24H,6-11H2,(H,32,33)

AuxInfo 1/1/N:1,2,3,4,5,17,18,19,20,21,22,6,13,8,23,7,15,12,9,10,14,11,16,24,32,33,34,26,27,25,28,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(26,27)(32,33)/F:1,2,3,4,5,17,18,19,20,21,22,6,13,8,23,7,15,12,9,10,14,11,16,24,32,33,34,26,27,25,28,30,29,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(26,27)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s7;;d9s10;s6d10;;s7;d13s14;s15;;s17;;;s19;s20;s17s18;;s9s13s23;s8s19s20;s10s21s22;d14;d16;s16;s11s24;s12;s24;s24;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s30;/rC:-5.8735,4.3768,0;-5.0104,4.8819,0;-5.8735,3.3768,0;-4.1384,4.3819,0;-5.0014,2.8768,0;.8707,-.4993,0;1.7371,0,0;-4.1295,3.3768,0;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;2.6125,1.5125,0;-3.262,2.8793,0;-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;-6.3073,4.6255,0;-5.0126,5.3819,0;-6.3061,3.1261,0;-3.7069,4.6344,0;-5.0014,2.3768,0;.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;5.6441,-.2694,0;

Duplicates CHEMBL104989

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104989.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104989.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104989.sdf

Formula	C₂₄H₂₂F₃N₃O₄
MW	473.46
InChIKey	WCYUNZNLIRCHCA-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	4.2317
PSA	75.01
MR	126.979
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.53162
PM7_Total_Energy_ev	-6379.3925
PM7_Electronic_Energy_ev	-53783.34576
PM7_Dipole_Debye	5.78622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.28
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	429.34
PM7_COSMO_Volue_cubic_ang	522.79
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	8.28
PM7_Energy_Gap_ev	7.102
PM7_Global_Hardness_ev	3.551
PM7_Global_Softness_ev	0.28161081385525205
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-0.88775
PM7_Electrophilicity_ev	3.1488934103069557
OPENEYE_Name	1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILES	c1ccc(cc1)N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C5CC5)C(=O)O)OC(F)F
Canonical_SMILES	FC(Oc1c(N2CCN(CC2)c2ccccc2)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1)F
InChI	1/C24H22F3N3O4/c25-18-12-16-19(30(15-6-7-15)13-17(21(16)31)23(32)33)22(34-24(26)27)20(18)29-10-8-28(9-11-29)14-4-2-1-3-5-14/h1-5,12-13,15,24H,6-11H2,(H,32,33)/f/h32H
InChI_3D	1S/C24H22F3N3O4/c25-18-12-16-19(30(15-6-7-15)13-17(21(16)31)23(32)33)22(34-24(26)27)20(18)29-10-8-28(9-11-29)14-4-2-1-3-5-14/h1-5,12-13,15,24H,6-11H2,(H,32,33)
AuxInfo	1/1/N:1,2,3,4,5,17,18,19,20,21,22,6,13,8,23,7,15,12,9,10,14,11,16,24,32,33,34,26,27,25,28,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(26,27)(32,33)/F:1,2,3,4,5,17,18,19,20,21,22,6,13,8,23,7,15,12,9,10,14,11,16,24,32,33,34,26,27,25,28,30,29,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(26,27)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s7;;d9s10;s6d10;;s7;d13s14;s15;;s17;;;s19;s20;s17s18;;s9s13s23;s8s19s20;s10s21s22;d14;d16;s16;s11s24;s12;s24;s24;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s30;/rC:-5.8735,4.3768,0;-5.0104,4.8819,0;-5.8735,3.3768,0;-4.1384,4.3819,0;-5.0014,2.8768,0;.8707,-.4993,0;1.7371,0,0;-4.1295,3.3768,0;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;2.6125,1.5125,0;-3.262,2.8793,0;-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;-6.3073,4.6255,0;-5.0126,5.3819,0;-6.3061,3.1261,0;-3.7069,4.6344,0;-5.0014,2.3768,0;.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;5.6441,-.2694,0;
Duplicates	CHEMBL104989
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104989.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104989.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104989.sdf