CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102216_p7 (2379)

Formula C₂₄H₃₆FN₆O₅

MW 507.59

InChIKey UNTYULOIKNKYHN-WZPFONRINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.12

logP 3.4543

PSA 180.7

MR 135.76

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.60279

PM7_Total_Energy_ev -6488.77784

PM7_Electronic_Energy_ev -64849.68674

PM7_Dipole_Debye 7.49948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.194

PM7_LUMO_Energy_ev -2.868

PM7_COSMO_Area_square_ang 474.73

PM7_COSMO_Volue_cubic_ang 624.39

PM7_Electron_Affinity_ev 2.868

PM7_Ionization_Energy_ev 12.194

PM7_Energy_Gap_ev 9.326

PM7_Global_Hardness_ev 4.663

PM7_Global_Softness_ev 0.2144542140253056

PM7_Chemical_Potential_ev -7.531

PM7_Electronigativity_ev 7.531

PM7_Back_Donation_Energy_ev -1.16575

PM7_Electrophilicity_ev 6.081488419472443

OPENEYE_Name [(4~{S})-4-[[(2~{S})-1-[(2~{R})-2-(~{tert}-butoxycarbonylamino)-2-(4-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium

SMILES c1cc(ccc1C(C(=O)N2CCCC2C(=O)NC(C=O)CCC[NH+]=C(N)N)NC(=O)OC(C)(C)C)F

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccc(cc1)F)NC(=O)OC(C)(C)C)CCC[NH]=C(N)N

InChI 1/C24H35FN6O5/c1-24(2,3)36-23(35)30-19(15-8-10-16(25)11-9-15)21(34)31-13-5-7-18(31)20(33)29-17(14-32)6-4-12-28-22(26)27/h8-11,14,17-19H,4-7,12-13H2,1-3H3,(H,29,33)(H,30,35)(H4,26,27,28)/p+1/fC24H36FN6O5/h28-30H,26-27H2/q+1

InChI_3D 1S/C24H36FN6O5/c1-24(2,3)36-23(35)30-19(15-8-10-16(25)11-9-15)21(34)31-13-5-7-18(31)20(33)29-17(14-32)6-4-12-28-22(26)27/h8-11,14,17-19,28H,4-7,12-13,26-27H2,1-3H3,(H,29,33)(H,30,35)/t17-,18-,19+/m0/s1

AuxInfo 1/1/N:16,17,18,19,12,20,13,1,2,3,4,21,14,7,5,6,23,15,22,8,9,10,11,24,36,27,28,25,29,30,26,31,32,33,34,35/E:(1,2,3)(8,9)(10,11)(26,27)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s8s13;;;;;s19;s19;s5s9;s7s20;s16s17s18;d10s21;s9s14s15;s10;s10;s8s23;s11s22;d7;d8;d9;d11;s11s24;s6;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;s27;s28;s28;s29;s30;s25;/rC:3.7441,3.42,0;2.8743,4.9213,0;4.6139,3.924,0;3.7441,5.4252,0;2.8787,3.9212,0;4.6183,4.9291,0;4.8392,-1.5741,0;2.9108,.2372,0;.4993,2.5426,0;1.2984,-4.9199,0;-.1368,3.9077,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.6381,4.7699,0;-1.6396,5.7714,0;-1.6366,3.7714,0;3.1098,-2.9915,0;3.5181,-2.0786,0;2.7014,-3.9043,0;1.3645,3.0439,0;3.9264,-1.1658,0;-1.6381,4.7714,0;2.2931,-4.8171,0;.5008,1.5426,0;.8901,-5.8328,0;.712,-4.1099,0;3.0136,-.7575,0;.8632,3.9092,0;4.942,-2.5688,0;3.7208,.8236,0;-.3675,3.0413,0;-.6355,3.0409,0;-.6381,4.7729,0;5.4835,5.4304,0;3.7441,2.92,0;2.4406,5.17,0;5.0465,3.6733,0;3.7418,5.9252,0;5.2443,-1.2809,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.6373,4.2699,0;-2.6389,5.2699,0;-3.1381,4.7691,0;-2.1396,5.7706,0;-1.1396,5.7721,0;-1.6404,6.2714,0;-1.1366,3.7722,0;-2.1366,3.7706,0;-1.6358,3.2714,0;3.5662,-3.1956,0;2.6533,-2.7873,0;3.9745,-2.2828,0;3.0617,-1.8745,0;3.1578,-4.1085,0;2.245,-3.7001,0;1.6152,2.6113,0;4.1306,-.7094,0;.3927,-5.8842,0;1.1833,-6.2378,0;.2147,-4.1613,0;.9162,-3.6535,0;2.6085,-1.0507,0;1.1125,4.3426,0;2.5863,-5.2222,0;

Duplicates CHEMBL102216_p7;CHEMBL2370416_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102216_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102216_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102216_p7.sdf

Formula	C₂₄H₃₆FN₆O₅
MW	507.59
InChIKey	UNTYULOIKNKYHN-WZPFONRINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.12
logP	3.4543
PSA	180.7
MR	135.76
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.60279
PM7_Total_Energy_ev	-6488.77784
PM7_Electronic_Energy_ev	-64849.68674
PM7_Dipole_Debye	7.49948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.194
PM7_LUMO_Energy_ev	-2.868
PM7_COSMO_Area_square_ang	474.73
PM7_COSMO_Volue_cubic_ang	624.39
PM7_Electron_Affinity_ev	2.868
PM7_Ionization_Energy_ev	12.194
PM7_Energy_Gap_ev	9.326
PM7_Global_Hardness_ev	4.663
PM7_Global_Softness_ev	0.2144542140253056
PM7_Chemical_Potential_ev	-7.531
PM7_Electronigativity_ev	7.531
PM7_Back_Donation_Energy_ev	-1.16575
PM7_Electrophilicity_ev	6.081488419472443
OPENEYE_Name	[(4~{S})-4-[[(2~{S})-1-[(2~{R})-2-(~{tert}-butoxycarbonylamino)-2-(4-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	c1cc(ccc1C(C(=O)N2CCCC2C(=O)NC(C=O)CCC[NH+]=C(N)N)NC(=O)OC(C)(C)C)F
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccc(cc1)F)NC(=O)OC(C)(C)C)CCC[NH]=C(N)N
InChI	1/C24H35FN6O5/c1-24(2,3)36-23(35)30-19(15-8-10-16(25)11-9-15)21(34)31-13-5-7-18(31)20(33)29-17(14-32)6-4-12-28-22(26)27/h8-11,14,17-19H,4-7,12-13H2,1-3H3,(H,29,33)(H,30,35)(H4,26,27,28)/p+1/fC24H36FN6O5/h28-30H,26-27H2/q+1
InChI_3D	1S/C24H36FN6O5/c1-24(2,3)36-23(35)30-19(15-8-10-16(25)11-9-15)21(34)31-13-5-7-18(31)20(33)29-17(14-32)6-4-12-28-22(26)27/h8-11,14,17-19,28H,4-7,12-13,26-27H2,1-3H3,(H,29,33)(H,30,35)/t17-,18-,19+/m0/s1
AuxInfo	1/1/N:16,17,18,19,12,20,13,1,2,3,4,21,14,7,5,6,23,15,22,8,9,10,11,24,36,27,28,25,29,30,26,31,32,33,34,35/E:(1,2,3)(8,9)(10,11)(26,27)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s8s13;;;;;s19;s19;s5s9;s7s20;s16s17s18;d10s21;s9s14s15;s10;s10;s8s23;s11s22;d7;d8;d9;d11;s11s24;s6;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;s27;s28;s28;s29;s30;s25;/rC:3.7441,3.42,0;2.8743,4.9213,0;4.6139,3.924,0;3.7441,5.4252,0;2.8787,3.9212,0;4.6183,4.9291,0;4.8392,-1.5741,0;2.9108,.2372,0;.4993,2.5426,0;1.2984,-4.9199,0;-.1368,3.9077,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.6381,4.7699,0;-1.6396,5.7714,0;-1.6366,3.7714,0;3.1098,-2.9915,0;3.5181,-2.0786,0;2.7014,-3.9043,0;1.3645,3.0439,0;3.9264,-1.1658,0;-1.6381,4.7714,0;2.2931,-4.8171,0;.5008,1.5426,0;.8901,-5.8328,0;.712,-4.1099,0;3.0136,-.7575,0;.8632,3.9092,0;4.942,-2.5688,0;3.7208,.8236,0;-.3675,3.0413,0;-.6355,3.0409,0;-.6381,4.7729,0;5.4835,5.4304,0;3.7441,2.92,0;2.4406,5.17,0;5.0465,3.6733,0;3.7418,5.9252,0;5.2443,-1.2809,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.6373,4.2699,0;-2.6389,5.2699,0;-3.1381,4.7691,0;-2.1396,5.7706,0;-1.1396,5.7721,0;-1.6404,6.2714,0;-1.1366,3.7722,0;-2.1366,3.7706,0;-1.6358,3.2714,0;3.5662,-3.1956,0;2.6533,-2.7873,0;3.9745,-2.2828,0;3.0617,-1.8745,0;3.1578,-4.1085,0;2.245,-3.7001,0;1.6152,2.6113,0;4.1306,-.7094,0;.3927,-5.8842,0;1.1833,-6.2378,0;.2147,-4.1613,0;.9162,-3.6535,0;2.6085,-1.0507,0;1.1125,4.3426,0;2.5863,-5.2222,0;
Duplicates	CHEMBL102216_p7;CHEMBL2370416_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102216_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102216_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102216_p7.sdf