CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100320_s0_p7 (343)

Formula C₂₈H₄₂FN₈O₄S

MW 605.75

InChIKey CFOZOOXNCIABHM-UMCKADBRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 85

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 2.29

logP 5.2366

PSA 221.6

MR 160.731

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.41542

PM7_Total_Energy_ev -7314.86101

PM7_Electronic_Energy_ev -78856.20085

PM7_Dipole_Debye 19.92767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.475

PM7_LUMO_Energy_ev -3.412

PM7_COSMO_Area_square_ang 568.08

PM7_COSMO_Volue_cubic_ang 751.4

PM7_Electron_Affinity_ev 3.412

PM7_Ionization_Energy_ev 11.475

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -7.4435

PM7_Electronigativity_ev 7.4435

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 6.871597699367481

OPENEYE_Name [amino-[[(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[(4-fluorophenyl)methylcarbamoylamino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-5-thiazol-2-yl-pentyl]amino]methylene]ammonium

SMILES c1cc(ccc1CNC(=O)NC(C(=O)NC(C(=O)NC(C(=O)c2nccs2)CCCNC(=[NH2+])N)C(C)C)CC(C)C)F

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)CCCNC(=[NH2])N)C(C)C)NC(=O)NCc1ccc(cc1)F)C

InChI 1/C28H41FN8O4S/c1-16(2)14-21(36-28(41)34-15-18-7-9-19(29)10-8-18)24(39)37-22(17(3)4)25(40)35-20(6-5-11-33-27(30)31)23(38)26-32-12-13-42-26/h7-10,12-13,16-17,20-22H,5-6,11,14-15H2,1-4H3,(H,35,40)(H,37,39)(H4,30,31,33)(H2,34,36,41)/p+1/fC28H42FN8O4S/h33-37H,30-31H2/q+1

InChI_3D 1S/C28H42FN8O4S/c1-16(2)14-21(36-28(41)34-15-18-7-9-19(29)10-8-18)24(39)37-22(17(3)4)25(40)35-20(6-5-11-33-27(30)31)23(38)26-32-12-13-42-26/h7-10,12-13,16-17,20-22,33H,5-6,11,14-15,30-31H2,1-4H3,(H,35,40)(H,37,39)(H2,34,36,41)/t20-,21-,22-/m0/s1

AuxInfo 1/1/N:15,16,17,18,20,21,1,2,3,4,23,5,6,22,19,27,28,7,8,24,26,25,10,12,11,9,13,14,41,30,31,29,34,35,32,36,33,37,39,38,40,42/E:(1,2)(3,4)(7,8)(9,10)(30,31)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s9;;;;;;;;;s7;;s20;;s20;s10s21;s11;s12s22;s15s16s22;s17s18s25;s5d9;d13;s13;s11s24;s12s25;s13s23;s14s19;s14s26;d10;d11;d12;d14;s8;s6s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s30;s31;s31;s32;s33;s34;s35;s36;s30;/rC:7.9125,-2.8322,0;9.5633,-2.2983,0;8.2219,-3.7886,0;9.8727,-3.2547,0;;-.3065,.9519,0;8.5848,-2.0919,0;9.2035,-4.0047,0;1.3131,.9519,0;2.9782,1.4905,0;4.473,1.3077,0;5.4966,.203,0;3.282,7.0499,0;6.9914,.0202,0;7.1021,2.9274,0;6.3334,4.1145,0;3.875,-.847,0;2.4627,-.9191,0;8.2771,-1.1404,0;3.6058,4.4241,0;3.3966,3.4462,0;5.915,2.1588,0;3.815,5.402,0;3.1874,2.4683,0;3.8029,.5654,0;5.7058,1.1809,0;6.1242,3.1367,0;3.1328,-.1768,0;1.0014,0,0;2.3305,6.7422,0;3.4912,8.0278,0;4.1652,2.2591,0;4.5451,-.1047,0;4.0242,6.3798,0;7.9693,-.189,0;6.6837,.9717,0;3.7204,.8204,0;5.4509,1.0985,0;6.2389,-.4671,0;6.3213,-.722,0;9.5113,-4.9562,0;.5007,1.5426,0;7.4237,-2.7269,0;9.8978,-1.9267,0;7.8857,-4.1588,0;10.3619,-3.3579,0;-.2944,-.4041,0;-.7821,1.1062,0;6.9975,2.4385,0;7.2067,3.4164,0;7.591,2.8228,0;6.8224,4.0099,0;5.8445,4.2191,0;6.4381,4.6035,0;4.2101,-.4758,0;3.54,-1.2181,0;4.2462,-1.182,0;2.8338,-1.2542,0;2.0915,-.584,0;2.1276,-1.2902,0;8.7528,-.9866,0;7.8013,-1.2943,0;3.1169,4.5287,0;4.0947,4.3195,0;2.9076,3.5508,0;3.8855,3.3416,0;6.404,2.0542,0;5.4261,2.2634,0;3.3261,5.5066,0;4.3039,5.2973,0;2.6984,2.5729,0;3.4318,.9005,0;5.2169,1.2855,0;5.6353,3.2413,0;2.7616,.1582,0;2.2259,6.2533,0;3.12,8.3629,0;3.9669,8.1817,0;4.5003,2.6303,0;4.4405,-.5936,0;4.4999,6.5337,0;8.3044,.1822,0;7.0187,1.3428,0;1.9594,7.0772,0;

Duplicates CHEMBL100320_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p7.sdf

Formula	C₂₈H₄₂FN₈O₄S
MW	605.75
InChIKey	CFOZOOXNCIABHM-UMCKADBRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	85
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	2.29
logP	5.2366
PSA	221.6
MR	160.731
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.41542
PM7_Total_Energy_ev	-7314.86101
PM7_Electronic_Energy_ev	-78856.20085
PM7_Dipole_Debye	19.92767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.475
PM7_LUMO_Energy_ev	-3.412
PM7_COSMO_Area_square_ang	568.08
PM7_COSMO_Volue_cubic_ang	751.4
PM7_Electron_Affinity_ev	3.412
PM7_Ionization_Energy_ev	11.475
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-7.4435
PM7_Electronigativity_ev	7.4435
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	6.871597699367481
OPENEYE_Name	[amino-[[(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[(4-fluorophenyl)methylcarbamoylamino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-5-thiazol-2-yl-pentyl]amino]methylene]ammonium
SMILES	c1cc(ccc1CNC(=O)NC(C(=O)NC(C(=O)NC(C(=O)c2nccs2)CCCNC(=[NH2+])N)C(C)C)CC(C)C)F
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)CCCNC(=[NH2])N)C(C)C)NC(=O)NCc1ccc(cc1)F)C
InChI	1/C28H41FN8O4S/c1-16(2)14-21(36-28(41)34-15-18-7-9-19(29)10-8-18)24(39)37-22(17(3)4)25(40)35-20(6-5-11-33-27(30)31)23(38)26-32-12-13-42-26/h7-10,12-13,16-17,20-22H,5-6,11,14-15H2,1-4H3,(H,35,40)(H,37,39)(H4,30,31,33)(H2,34,36,41)/p+1/fC28H42FN8O4S/h33-37H,30-31H2/q+1
InChI_3D	1S/C28H42FN8O4S/c1-16(2)14-21(36-28(41)34-15-18-7-9-19(29)10-8-18)24(39)37-22(17(3)4)25(40)35-20(6-5-11-33-27(30)31)23(38)26-32-12-13-42-26/h7-10,12-13,16-17,20-22,33H,5-6,11,14-15,30-31H2,1-4H3,(H,35,40)(H,37,39)(H2,34,36,41)/t20-,21-,22-/m0/s1
AuxInfo	1/1/N:15,16,17,18,20,21,1,2,3,4,23,5,6,22,19,27,28,7,8,24,26,25,10,12,11,9,13,14,41,30,31,29,34,35,32,36,33,37,39,38,40,42/E:(1,2)(3,4)(7,8)(9,10)(30,31)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s9;;;;;;;;;s7;;s20;;s20;s10s21;s11;s12s22;s15s16s22;s17s18s25;s5d9;d13;s13;s11s24;s12s25;s13s23;s14s19;s14s26;d10;d11;d12;d14;s8;s6s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s30;s31;s31;s32;s33;s34;s35;s36;s30;/rC:7.9125,-2.8322,0;9.5633,-2.2983,0;8.2219,-3.7886,0;9.8727,-3.2547,0;;-.3065,.9519,0;8.5848,-2.0919,0;9.2035,-4.0047,0;1.3131,.9519,0;2.9782,1.4905,0;4.473,1.3077,0;5.4966,.203,0;3.282,7.0499,0;6.9914,.0202,0;7.1021,2.9274,0;6.3334,4.1145,0;3.875,-.847,0;2.4627,-.9191,0;8.2771,-1.1404,0;3.6058,4.4241,0;3.3966,3.4462,0;5.915,2.1588,0;3.815,5.402,0;3.1874,2.4683,0;3.8029,.5654,0;5.7058,1.1809,0;6.1242,3.1367,0;3.1328,-.1768,0;1.0014,0,0;2.3305,6.7422,0;3.4912,8.0278,0;4.1652,2.2591,0;4.5451,-.1047,0;4.0242,6.3798,0;7.9693,-.189,0;6.6837,.9717,0;3.7204,.8204,0;5.4509,1.0985,0;6.2389,-.4671,0;6.3213,-.722,0;9.5113,-4.9562,0;.5007,1.5426,0;7.4237,-2.7269,0;9.8978,-1.9267,0;7.8857,-4.1588,0;10.3619,-3.3579,0;-.2944,-.4041,0;-.7821,1.1062,0;6.9975,2.4385,0;7.2067,3.4164,0;7.591,2.8228,0;6.8224,4.0099,0;5.8445,4.2191,0;6.4381,4.6035,0;4.2101,-.4758,0;3.54,-1.2181,0;4.2462,-1.182,0;2.8338,-1.2542,0;2.0915,-.584,0;2.1276,-1.2902,0;8.7528,-.9866,0;7.8013,-1.2943,0;3.1169,4.5287,0;4.0947,4.3195,0;2.9076,3.5508,0;3.8855,3.3416,0;6.404,2.0542,0;5.4261,2.2634,0;3.3261,5.5066,0;4.3039,5.2973,0;2.6984,2.5729,0;3.4318,.9005,0;5.2169,1.2855,0;5.6353,3.2413,0;2.7616,.1582,0;2.2259,6.2533,0;3.12,8.3629,0;3.9669,8.1817,0;4.5003,2.6303,0;4.4405,-.5936,0;4.4999,6.5337,0;8.3044,.1822,0;7.0187,1.3428,0;1.9594,7.0772,0;
Duplicates	CHEMBL100320_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p7.sdf