CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100119 (123)

Formula C₃₉H₄₈FN₅O₆S

MW 733.9

InChIKey QBFKQSDMKSSMRE-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 103

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.61

logP 8.9862

PSA 148.94

MR 200.473

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.62516

PM7_Total_Energy_ev -8783.88796

PM7_Electronic_Energy_ev -110891.69432

PM7_Dipole_Debye 5.24459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 597.28

PM7_COSMO_Volue_cubic_ang 910.59

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -5.1795

PM7_Electronigativity_ev 5.1795

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 3.2928955750583038

OPENEYE_Name isopentyl ~{N}-[2-[4-[[5-[3-[butanoyl(3-pyridyl)amino]propanoyl]-4-ethyl-2-propyl-imidazol-1-yl]methyl]-3-fluoro-phenyl]phenyl]sulfonylcarbamate

SMILES c1ccc(c(c1)c2ccc(c(c2)F)Cn3c(c(nc3CCC)CC)C(=O)CCN(c4cccnc4)C(=O)CCC)S(=O)(=O)NC(=O)OCCC(C)C

Canonical_SMILES CCCC(=O)N(c1cccnc1)CCC(=O)c1c(CC)nc(n1Cc1ccc(cc1F)c1ccccc1S(=O)(=O)NC(=O)OCCC(C)C)CCC

InChI 1/C39H48FN5O6S/c1-6-12-36-42-33(8-3)38(34(46)19-22-44(37(47)13-7-2)30-14-11-21-41-25-30)45(36)26-29-18-17-28(24-32(29)40)31-15-9-10-16-35(31)52(49,50)43-39(48)51-23-20-27(4)5/h9-11,14-18,21,24-25,27H,6-8,12-13,19-20,22-23,26H2,1-5H3,(H,43,48)/f/h43H

InChI_3D 1S/C39H48FN5O6S/c1-6-12-36-42-33(8-3)38(34(46)19-22-44(37(47)13-7-2)30-14-11-21-41-25-30)45(36)26-29-18-17-28(24-32(29)40)31-15-9-10-16-35(31)52(49,50)43-39(48)51-23-20-27(4)5/h9-11,14-18,21,24-25,27H,6-8,12-13,19-20,22-23,26H2,1-5H3,(H,43,48)

AuxInfo 1/1/N:25,26,24,27,28,34,35,30,1,2,3,31,33,7,4,8,5,6,32,36,10,37,38,9,11,29,39,12,14,15,13,16,19,21,17,20,22,18,23,51,40,41,43,44,42,45,46,47,48,49,50,52/E:(4,5)(49,50)/F:m/E:m/CRV:52.6/rA:100nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d3;s2;;s3;;s5d9;d4s12;s6;s7d11;s9d14;d8s13;;d18;;s18;;;;;;;;s14;s19s24;s20;s21;s22;s25s31;s26s33;;s32;s36;s27s28s36;d10s11;s19d20;s18s20s29;s23;s15s22s37;d21;d22;d23;;;s23s38;s16;s17s43d48d49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s43;/rC:6.7456,8.6783,0;7.6936,8.9968,0;-.8675,.4975,0;6.5417,7.6993,0;5.9873,5.0044,0;5.7791,4.0263,0;;8.4453,8.3295,0;7.6854,4.6481,0;-.8675,1.5027,0;.8675,1.5027,0;6.9366,5.3187,0;7.2935,7.032,0;6.5279,3.3557,0;.8675,.4975,0;7.4849,3.6632,0;8.2491,7.3437,0;5.1983,.9912,0;5.2984,-.0038,0;6.7819,.6516,0;4.333,1.4925,0;1.7313,-1.0038,0;10.6936,6.3316,0;3.8079,-1.3373,0;9.7665,.9557,0;-.8689,-2.5,0;14.6037,5.666,0;15.2369,6.9306,0;6.3197,2.3776,0;4.5532,-.6706,0;7.7768,.753,0;3.4663,.9937,0;.8646,-1.5025,0;8.7716,.8543,0;-.0021,-2.0012,0;13.3392,6.2992,0;2.5995,.495,0;12.3903,5.9834,0;14.288,6.6149,0;0,2.0104,0;6.2775,-.2138,0;6.1115,1.3995,0;9.7448,6.0159,0;1.7328,-.0038,0;4.3345,2.4925,0;2.5966,-1.505,0;10.8946,7.3112,0;8.333,5.9319,0;9.6608,7.4276,0;11.4414,5.6677,0;8.2298,2.996,0;8.9969,6.6798,0;6.3717,9.0103,0;7.7934,9.4867,0;-1.3001,.2469,0;6.0671,7.5421,0;5.6148,5.338,0;5.3038,3.8712,0;0,-.5,0;8.9193,8.4887,0;8.1601,4.8053,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4745,-.9647,0;4.1413,-1.71,0;3.4353,-1.6707,0;9.7158,1.4531,0;9.8172,.4583,0;10.2639,1.0064,0;-.6195,-2.9334,0;-1.1183,-2.0666,0;-1.3023,-2.7494,0;14.1293,5.5082,0;15.0782,5.8239,0;14.7616,5.1916,0;15.3947,6.4562,0;15.079,7.405,0;15.7113,7.0884,0;5.8306,2.4817,0;6.8087,2.2735,0;4.8865,-1.0432,0;4.2198,-.2979,0;7.7261,1.2504,0;7.8275,.2555,0;3.7157,.5604,0;3.2169,1.4271,0;1.114,-1.9359,0;.6152,-1.0691,0;8.8223,.3569,0;8.7209,1.3518,0;-.2515,-1.5679,0;.2472,-2.4346,0;13.497,5.8247,0;13.1813,6.7736,0;2.8489,.0616,0;2.3502,.9284,0;12.2324,6.4579,0;12.5482,5.509,0;14.1302,7.0893,0;9.6442,5.5261,0;

Duplicates CHEMBL100119

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100119.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100119.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100119.sdf

Formula	C₃₉H₄₈FN₅O₆S
MW	733.9
InChIKey	QBFKQSDMKSSMRE-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	103
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.61
logP	8.9862
PSA	148.94
MR	200.473
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.62516
PM7_Total_Energy_ev	-8783.88796
PM7_Electronic_Energy_ev	-110891.69432
PM7_Dipole_Debye	5.24459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	597.28
PM7_COSMO_Volue_cubic_ang	910.59
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-5.1795
PM7_Electronigativity_ev	5.1795
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	3.2928955750583038
OPENEYE_Name	isopentyl ~{N}-[2-[4-[[5-[3-[butanoyl(3-pyridyl)amino]propanoyl]-4-ethyl-2-propyl-imidazol-1-yl]methyl]-3-fluoro-phenyl]phenyl]sulfonylcarbamate
SMILES	c1ccc(c(c1)c2ccc(c(c2)F)Cn3c(c(nc3CCC)CC)C(=O)CCN(c4cccnc4)C(=O)CCC)S(=O)(=O)NC(=O)OCCC(C)C
Canonical_SMILES	CCCC(=O)N(c1cccnc1)CCC(=O)c1c(CC)nc(n1Cc1ccc(cc1F)c1ccccc1S(=O)(=O)NC(=O)OCCC(C)C)CCC
InChI	1/C39H48FN5O6S/c1-6-12-36-42-33(8-3)38(34(46)19-22-44(37(47)13-7-2)30-14-11-21-41-25-30)45(36)26-29-18-17-28(24-32(29)40)31-15-9-10-16-35(31)52(49,50)43-39(48)51-23-20-27(4)5/h9-11,14-18,21,24-25,27H,6-8,12-13,19-20,22-23,26H2,1-5H3,(H,43,48)/f/h43H
InChI_3D	1S/C39H48FN5O6S/c1-6-12-36-42-33(8-3)38(34(46)19-22-44(37(47)13-7-2)30-14-11-21-41-25-30)45(36)26-29-18-17-28(24-32(29)40)31-15-9-10-16-35(31)52(49,50)43-39(48)51-23-20-27(4)5/h9-11,14-18,21,24-25,27H,6-8,12-13,19-20,22-23,26H2,1-5H3,(H,43,48)
AuxInfo	1/1/N:25,26,24,27,28,34,35,30,1,2,3,31,33,7,4,8,5,6,32,36,10,37,38,9,11,29,39,12,14,15,13,16,19,21,17,20,22,18,23,51,40,41,43,44,42,45,46,47,48,49,50,52/E:(4,5)(49,50)/F:m/E:m/CRV:52.6/rA:100nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d3;s2;;s3;;s5d9;d4s12;s6;s7d11;s9d14;d8s13;;d18;;s18;;;;;;;;s14;s19s24;s20;s21;s22;s25s31;s26s33;;s32;s36;s27s28s36;d10s11;s19d20;s18s20s29;s23;s15s22s37;d21;d22;d23;;;s23s38;s16;s17s43d48d49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s43;/rC:6.7456,8.6783,0;7.6936,8.9968,0;-.8675,.4975,0;6.5417,7.6993,0;5.9873,5.0044,0;5.7791,4.0263,0;;8.4453,8.3295,0;7.6854,4.6481,0;-.8675,1.5027,0;.8675,1.5027,0;6.9366,5.3187,0;7.2935,7.032,0;6.5279,3.3557,0;.8675,.4975,0;7.4849,3.6632,0;8.2491,7.3437,0;5.1983,.9912,0;5.2984,-.0038,0;6.7819,.6516,0;4.333,1.4925,0;1.7313,-1.0038,0;10.6936,6.3316,0;3.8079,-1.3373,0;9.7665,.9557,0;-.8689,-2.5,0;14.6037,5.666,0;15.2369,6.9306,0;6.3197,2.3776,0;4.5532,-.6706,0;7.7768,.753,0;3.4663,.9937,0;.8646,-1.5025,0;8.7716,.8543,0;-.0021,-2.0012,0;13.3392,6.2992,0;2.5995,.495,0;12.3903,5.9834,0;14.288,6.6149,0;0,2.0104,0;6.2775,-.2138,0;6.1115,1.3995,0;9.7448,6.0159,0;1.7328,-.0038,0;4.3345,2.4925,0;2.5966,-1.505,0;10.8946,7.3112,0;8.333,5.9319,0;9.6608,7.4276,0;11.4414,5.6677,0;8.2298,2.996,0;8.9969,6.6798,0;6.3717,9.0103,0;7.7934,9.4867,0;-1.3001,.2469,0;6.0671,7.5421,0;5.6148,5.338,0;5.3038,3.8712,0;0,-.5,0;8.9193,8.4887,0;8.1601,4.8053,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4745,-.9647,0;4.1413,-1.71,0;3.4353,-1.6707,0;9.7158,1.4531,0;9.8172,.4583,0;10.2639,1.0064,0;-.6195,-2.9334,0;-1.1183,-2.0666,0;-1.3023,-2.7494,0;14.1293,5.5082,0;15.0782,5.8239,0;14.7616,5.1916,0;15.3947,6.4562,0;15.079,7.405,0;15.7113,7.0884,0;5.8306,2.4817,0;6.8087,2.2735,0;4.8865,-1.0432,0;4.2198,-.2979,0;7.7261,1.2504,0;7.8275,.2555,0;3.7157,.5604,0;3.2169,1.4271,0;1.114,-1.9359,0;.6152,-1.0691,0;8.8223,.3569,0;8.7209,1.3518,0;-.2515,-1.5679,0;.2472,-2.4346,0;13.497,5.8247,0;13.1813,6.7736,0;2.8489,.0616,0;2.3502,.9284,0;12.2324,6.4579,0;12.5482,5.509,0;14.1302,7.0893,0;9.6442,5.5261,0;
Duplicates	CHEMBL100119
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100119.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100119.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100119.sdf