CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190494 (2532726)

Formula C₃₁H₃₉FN₆O₉

MW 658.68

InChIKey JEIWAJKPJSIZFF-UWFGWJTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 15

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -0.96

logP 1.7392

PSA 187.78

MR 175.575

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.65477

PM7_Total_Energy_ev -8576.03852

PM7_Electronic_Energy_ev -84945.54507

PM7_Dipole_Debye 2.48233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.265

PM7_LUMO_Energy_ev -1.45

PM7_COSMO_Area_square_ang 651.3

PM7_COSMO_Volue_cubic_ang 753.98

PM7_Electron_Affinity_ev 1.45

PM7_Ionization_Energy_ev 9.265

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -5.3575

PM7_Electronigativity_ev 5.3575

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 3.6727839091490724

OPENEYE_Name (4~{S})-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2~{S})-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxo-ethoxy]-5-fluoro-quinoline-2-carbonyl]amino]-5-oxo-pentanoic acid

SMILES c1cc2c(c(cc(n2)C(=O)NC(C(=O)N3CCN(CC3)C(=O)OCC)CCC(=O)O)OCC(=O)N4CCCC4C(=O)NCC)c(c1)F

Canonical_SMILES CCNC(=O)[C@@H]1CCCN1C(=O)COc1cc(nc2c1c(F)ccc2)C(=O)N[C@H](C(=O)N1CCN(CC1)C(=O)OCC)CCC(=O)O

InChI 1/C31H39FN6O9/c1-3-33-29(43)23-9-6-12-38(23)25(39)18-47-24-17-22(34-20-8-5-7-19(32)27(20)24)28(42)35-21(10-11-26(40)41)30(44)36-13-15-37(16-14-36)31(45)46-4-2/h5,7-8,17,21,23H,3-4,6,9-16,18H2,1-2H3,(H,33,43)(H,35,42)(H,40,41)/f/h33,35,40H

InChI_3D 1S/C31H39FN6O9/c1-3-33-29(43)23-9-6-12-38(23)25(39)18-47-24-17-22(34-20-8-5-7-19(32)27(20)24)28(42)35-21(10-11-26(40)41)30(44)36-13-15-37(16-14-36)31(45)46-4-2/h5,7-8,17,21,23H,3-4,6,9-16,18H2,1-2H3,(H,33,43)(H,35,42)(H,40,41)/t21-,23-/m0/s1

AuxInfo 1/1/N:24,25,29,30,1,16,3,2,17,28,27,18,19,20,21,22,4,26,8,6,31,9,23,7,12,14,5,10,11,13,15,47,37,32,36,33,35,34,40,42,44,38,39,41,43,46,45/E:(13,14)(15,16)(40,41)/F:24,25,29,30,1,16,3,2,17,28,27,18,19,20,21,22,4,26,8,6,31,9,23,7,12,14,5,10,11,13,15,47,37,32,36,33,35,34,40,44,42,38,39,41,43,46,45/E:(13,14)(15,16)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;s4;s9;;;;;;;s16;s16;;;s19;s20;s11s17;;;s12;s14;s27;s24;s25;s13s28;s6d9;s13s19s20;s12s18s23;s15s21s22;s10s31;s11s29;d10;d11;d12;d13;d14;d15;s14;s7s26;s15s30;s8;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s36;s37;s44;/rC:0,1.0089,0;.8707,1.5185,0;;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;4.3535,1.4968,0;6.2546,-3.6749,0;4.3206,-3.2649,0;5.7229,2.1235,0;3.7414,5.5982,0;9.733,2.1021,0;6.9314,-1.1978,0;7.4286,-2.0671,0;5.953,-1.4043,0;7.2158,1.2481,0;7.2251,2.9829,0;8.2209,1.2427,0;8.2302,2.9775,0;6.7572,-2.8103,0;5.7469,-6.2714,0;12.2284,1.2227,0;3.4574,-2.7601,0;4.2367,4.7295,0;4.7321,3.8608,0;6.2495,-5.4069,0;11.2284,1.2281,0;5.2275,2.9921,0;2.6125,1.5125,0;6.7229,2.1181,0;5.841,-2.3984,0;8.733,2.1074,0;4.3588,2.4968,0;6.7521,-4.5424,0;5.2168,.9922,0;5.2547,-3.6719,0;4.315,-4.2649,0;5.2183,1.2601,0;4.246,6.4615,0;10.2376,2.9654,0;2.7414,5.6035,0;2.5941,-2.2553,0;10.2284,1.2334,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;3.9121,-.2597,0;7.3888,-.9959,0;6.778,-.7219,0;7.7623,-2.4395,0;7.8341,-1.7745,0;5.9025,-.9068,0;5.453,-1.4015,0;6.7448,1.0804,0;7.2996,.7551,0;7.3141,3.4749,0;6.7558,3.1555,0;8.1305,.751,0;8.6892,1.0674,0;8.7003,3.1478,0;8.145,3.4702,0;7.1611,-3.1052,0;6.1792,-6.5227,0;5.3146,-6.0201,0;5.4956,-6.7037,0;12.2257,.7227,0;12.231,1.7227,0;12.7283,1.2201,0;3.205,-3.1917,0;3.7098,-2.3285,0;4.6711,4.9772,0;3.8024,4.4818,0;5.1665,4.1085,0;4.2978,3.6131,0;5.8172,-5.1556,0;6.6817,-5.6582,0;11.231,1.728,0;11.2257,.7281,0;5.6618,3.2398,0;3.9271,2.7491,0;7.2521,-4.5439,0;2.4937,6.0378,0;

Duplicates CHEMBL5190494

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190494.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190494.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190494.sdf

Formula	C₃₁H₃₉FN₆O₉
MW	658.68
InChIKey	JEIWAJKPJSIZFF-UWFGWJTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	15
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-0.96
logP	1.7392
PSA	187.78
MR	175.575
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.65477
PM7_Total_Energy_ev	-8576.03852
PM7_Electronic_Energy_ev	-84945.54507
PM7_Dipole_Debye	2.48233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.265
PM7_LUMO_Energy_ev	-1.45
PM7_COSMO_Area_square_ang	651.3
PM7_COSMO_Volue_cubic_ang	753.98
PM7_Electron_Affinity_ev	1.45
PM7_Ionization_Energy_ev	9.265
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-5.3575
PM7_Electronigativity_ev	5.3575
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	3.6727839091490724
OPENEYE_Name	(4~{S})-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2~{S})-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxo-ethoxy]-5-fluoro-quinoline-2-carbonyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc2c(c(cc(n2)C(=O)NC(C(=O)N3CCN(CC3)C(=O)OCC)CCC(=O)O)OCC(=O)N4CCCC4C(=O)NCC)c(c1)F
Canonical_SMILES	CCNC(=O)[C@@H]1CCCN1C(=O)COc1cc(nc2c1c(F)ccc2)C(=O)N[C@H](C(=O)N1CCN(CC1)C(=O)OCC)CCC(=O)O
InChI	1/C31H39FN6O9/c1-3-33-29(43)23-9-6-12-38(23)25(39)18-47-24-17-22(34-20-8-5-7-19(32)27(20)24)28(42)35-21(10-11-26(40)41)30(44)36-13-15-37(16-14-36)31(45)46-4-2/h5,7-8,17,21,23H,3-4,6,9-16,18H2,1-2H3,(H,33,43)(H,35,42)(H,40,41)/f/h33,35,40H
InChI_3D	1S/C31H39FN6O9/c1-3-33-29(43)23-9-6-12-38(23)25(39)18-47-24-17-22(34-20-8-5-7-19(32)27(20)24)28(42)35-21(10-11-26(40)41)30(44)36-13-15-37(16-14-36)31(45)46-4-2/h5,7-8,17,21,23H,3-4,6,9-16,18H2,1-2H3,(H,33,43)(H,35,42)(H,40,41)/t21-,23-/m0/s1
AuxInfo	1/1/N:24,25,29,30,1,16,3,2,17,28,27,18,19,20,21,22,4,26,8,6,31,9,23,7,12,14,5,10,11,13,15,47,37,32,36,33,35,34,40,42,44,38,39,41,43,46,45/E:(13,14)(15,16)(40,41)/F:24,25,29,30,1,16,3,2,17,28,27,18,19,20,21,22,4,26,8,6,31,9,23,7,12,14,5,10,11,13,15,47,37,32,36,33,35,34,40,44,42,38,39,41,43,46,45/E:(13,14)(15,16)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;s4;s9;;;;;;;s16;s16;;;s19;s20;s11s17;;;s12;s14;s27;s24;s25;s13s28;s6d9;s13s19s20;s12s18s23;s15s21s22;s10s31;s11s29;d10;d11;d12;d13;d14;d15;s14;s7s26;s15s30;s8;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s36;s37;s44;/rC:0,1.0089,0;.8707,1.5185,0;;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;4.3535,1.4968,0;6.2546,-3.6749,0;4.3206,-3.2649,0;5.7229,2.1235,0;3.7414,5.5982,0;9.733,2.1021,0;6.9314,-1.1978,0;7.4286,-2.0671,0;5.953,-1.4043,0;7.2158,1.2481,0;7.2251,2.9829,0;8.2209,1.2427,0;8.2302,2.9775,0;6.7572,-2.8103,0;5.7469,-6.2714,0;12.2284,1.2227,0;3.4574,-2.7601,0;4.2367,4.7295,0;4.7321,3.8608,0;6.2495,-5.4069,0;11.2284,1.2281,0;5.2275,2.9921,0;2.6125,1.5125,0;6.7229,2.1181,0;5.841,-2.3984,0;8.733,2.1074,0;4.3588,2.4968,0;6.7521,-4.5424,0;5.2168,.9922,0;5.2547,-3.6719,0;4.315,-4.2649,0;5.2183,1.2601,0;4.246,6.4615,0;10.2376,2.9654,0;2.7414,5.6035,0;2.5941,-2.2553,0;10.2284,1.2334,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;3.9121,-.2597,0;7.3888,-.9959,0;6.778,-.7219,0;7.7623,-2.4395,0;7.8341,-1.7745,0;5.9025,-.9068,0;5.453,-1.4015,0;6.7448,1.0804,0;7.2996,.7551,0;7.3141,3.4749,0;6.7558,3.1555,0;8.1305,.751,0;8.6892,1.0674,0;8.7003,3.1478,0;8.145,3.4702,0;7.1611,-3.1052,0;6.1792,-6.5227,0;5.3146,-6.0201,0;5.4956,-6.7037,0;12.2257,.7227,0;12.231,1.7227,0;12.7283,1.2201,0;3.205,-3.1917,0;3.7098,-2.3285,0;4.6711,4.9772,0;3.8024,4.4818,0;5.1665,4.1085,0;4.2978,3.6131,0;5.8172,-5.1556,0;6.6817,-5.6582,0;11.231,1.728,0;11.2257,.7281,0;5.6618,3.2398,0;3.9271,2.7491,0;7.2521,-4.5439,0;2.4937,6.0378,0;
Duplicates	CHEMBL5190494
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190494.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190494.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190494.sdf