CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195247_p0 (108407)

Formula C₃₂H₃₁FN₄O₅

MW 570.62

InChIKey UZEQXDQISQHSRF-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.13

logP 5.4591

PSA 112.9

MR 165.522

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.56806

PM7_Total_Energy_ev -7034.05508

PM7_Electronic_Energy_ev -73450.13706

PM7_Dipole_Debye 7.03424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 500.47

PM7_COSMO_Volue_cubic_ang 682.08

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -4.507

PM7_Electronigativity_ev 4.507

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 2.5889687738975273

OPENEYE_Name 2-[2-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carbonyl)oxymethyl]-6-methyl-anilino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)Nc2c(cccc2COC(=O)c3cn(c4cc(c(cc4c3=O)F)N5CCNCC5)C6CC6)C

Canonical_SMILES O=C(c1cn(C2CC2)c2c(c1=O)cc(c(c2)N1CCNCC1)F)OCc1cccc(c1Nc1ccccc1C(=O)O)C

InChI 1/C32H31FN4O5/c1-19-5-4-6-20(29(19)35-26-8-3-2-7-22(26)31(39)40)18-42-32(41)24-17-37(21-9-10-21)27-16-28(36-13-11-34-12-14-36)25(33)15-23(27)30(24)38/h2-8,15-17,21,34-35H,9-14,18H2,1H3,(H,39,40)/f/h39H

InChI_3D 1S/C32H31FN4O5/c1-19-5-4-6-20(29(19)35-26-8-3-2-7-22(26)31(39)40)18-42-32(41)24-17-37(21-9-10-21)27-16-28(36-13-11-34-12-14-36)25(33)15-23(27)30(24)38/h2-8,15-17,21,34-35H,9-14,18H2,1H3,(H,39,40)

AuxInfo 1/1/N:31,1,2,3,5,6,4,7,24,25,26,27,28,29,8,9,19,32,12,13,30,11,10,21,18,16,14,15,17,20,22,23,42,33,36,35,34,37,38,40,39,41/E:(9,10)(11,12)(13,14)(39,40)/F:31,1,2,3,5,6,4,7,24,25,26,27,28,29,8,9,19,32,12,13,30,11,10,21,18,16,14,15,17,20,22,23,42,33,36,35,34,37,40,38,39,41/E:(9,10)(11,12)(13,14)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;d4;s5;d6;d9s10;s9;d7s11;d12s13;s8d15;;s10;d19s20;s11;s21;;s24;;;s26;s27;s24s25;s12;s13;s26s27;s14s19s30;s15s28s29;s16s17;d20;d22;d23;s22;s23s32;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s33;s36;s40;/rC:2.5824,-3.2644,0;3.4483,-2.7642,0;8.447,-2.905,0;2.5768,-4.2644,0;8.4473,-3.9051,0;7.5838,-2.4002,0;4.3175,-3.2691,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;3.446,-4.7694,0;7.5754,-4.4053,0;6.7119,-2.9005,0;1.7414,1.0089,0;0,1.0089,0;4.3207,-4.2743,0;6.7033,-3.9056,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4404,-5.7693,0;4.9911,-.8908,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;2.6176,3.2625,0;7.5757,-5.4053,0;5.8487,-2.3956,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;5.1854,-4.7766,0;2.5983,-1.5053,0;2.5716,-6.2645,0;5.8599,-.3957,0;4.3036,-6.2742,0;4.9855,-1.8908,0;-.8653,-.5013,0;2.15,-3.0133,0;3.4489,-2.2642,0;8.8807,-2.6562,0;2.1428,-4.5127,0;8.88,-4.1556,0;7.5858,-1.9002,0;4.7504,-3.019,0;.8712,-.9993,0;.8707,2.0185,0;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;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;2.1255,3.3511,0;8.0757,-5.4052,0;7.0757,-5.4055,0;7.5758,-5.9053,0;6.1011,-1.964,0;5.5963,-2.8272,0;-3.0451,2.755,0;5.1841,-5.2766,0;4.3008,-6.7742,0;

Duplicates ChEBI195247_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195247_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195247_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195247_p0.sdf

Formula	C₃₂H₃₁FN₄O₅
MW	570.62
InChIKey	UZEQXDQISQHSRF-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.13
logP	5.4591
PSA	112.9
MR	165.522
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.56806
PM7_Total_Energy_ev	-7034.05508
PM7_Electronic_Energy_ev	-73450.13706
PM7_Dipole_Debye	7.03424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	500.47
PM7_COSMO_Volue_cubic_ang	682.08
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-4.507
PM7_Electronigativity_ev	4.507
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	2.5889687738975273
OPENEYE_Name	2-[2-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carbonyl)oxymethyl]-6-methyl-anilino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)Nc2c(cccc2COC(=O)c3cn(c4cc(c(cc4c3=O)F)N5CCNCC5)C6CC6)C
Canonical_SMILES	O=C(c1cn(C2CC2)c2c(c1=O)cc(c(c2)N1CCNCC1)F)OCc1cccc(c1Nc1ccccc1C(=O)O)C
InChI	1/C32H31FN4O5/c1-19-5-4-6-20(29(19)35-26-8-3-2-7-22(26)31(39)40)18-42-32(41)24-17-37(21-9-10-21)27-16-28(36-13-11-34-12-14-36)25(33)15-23(27)30(24)38/h2-8,15-17,21,34-35H,9-14,18H2,1H3,(H,39,40)/f/h39H
InChI_3D	1S/C32H31FN4O5/c1-19-5-4-6-20(29(19)35-26-8-3-2-7-22(26)31(39)40)18-42-32(41)24-17-37(21-9-10-21)27-16-28(36-13-11-34-12-14-36)25(33)15-23(27)30(24)38/h2-8,15-17,21,34-35H,9-14,18H2,1H3,(H,39,40)
AuxInfo	1/1/N:31,1,2,3,5,6,4,7,24,25,26,27,28,29,8,9,19,32,12,13,30,11,10,21,18,16,14,15,17,20,22,23,42,33,36,35,34,37,38,40,39,41/E:(9,10)(11,12)(13,14)(39,40)/F:31,1,2,3,5,6,4,7,24,25,26,27,28,29,8,9,19,32,12,13,30,11,10,21,18,16,14,15,17,20,22,23,42,33,36,35,34,37,40,38,39,41/E:(9,10)(11,12)(13,14)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;d4;s5;d6;d9s10;s9;d7s11;d12s13;s8d15;;s10;d19s20;s11;s21;;s24;;;s26;s27;s24s25;s12;s13;s26s27;s14s19s30;s15s28s29;s16s17;d20;d22;d23;s22;s23s32;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s33;s36;s40;/rC:2.5824,-3.2644,0;3.4483,-2.7642,0;8.447,-2.905,0;2.5768,-4.2644,0;8.4473,-3.9051,0;7.5838,-2.4002,0;4.3175,-3.2691,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;3.446,-4.7694,0;7.5754,-4.4053,0;6.7119,-2.9005,0;1.7414,1.0089,0;0,1.0089,0;4.3207,-4.2743,0;6.7033,-3.9056,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4404,-5.7693,0;4.9911,-.8908,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;2.6176,3.2625,0;7.5757,-5.4053,0;5.8487,-2.3956,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;5.1854,-4.7766,0;2.5983,-1.5053,0;2.5716,-6.2645,0;5.8599,-.3957,0;4.3036,-6.2742,0;4.9855,-1.8908,0;-.8653,-.5013,0;2.15,-3.0133,0;3.4489,-2.2642,0;8.8807,-2.6562,0;2.1428,-4.5127,0;8.88,-4.1556,0;7.5858,-1.9002,0;4.7504,-3.019,0;.8712,-.9993,0;.8707,2.0185,0;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;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;2.1255,3.3511,0;8.0757,-5.4052,0;7.0757,-5.4055,0;7.5758,-5.9053,0;6.1011,-1.964,0;5.5963,-2.8272,0;-3.0451,2.755,0;5.1841,-5.2766,0;4.3008,-6.7742,0;
Duplicates	ChEBI195247_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195247_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195247_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195247_p0.sdf