CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102216_p0 (2378)

Formula C₂₄H₃₅FN₆O₅

MW 506.58

InChIKey UNTYULOIKNKYHN-QTGFJAHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.12

logP 3.2401

PSA 169.21

MR 134.797

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.45173

PM7_Total_Energy_ev -6480.6519

PM7_Electronic_Energy_ev -66466.89652

PM7_Dipole_Debye 6.23846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 447.52

PM7_COSMO_Volue_cubic_ang 623.86

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 2.5591542883421474

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{R})-1-(4-fluorophenyl)-2-[(2~{S})-2-[[(1~{S})-1-formyl-4-guanidino-butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]carbamate

SMILES c1cc(ccc1C(C(=O)N2CCCC2C(=O)NC(C=O)CCCN=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)CCCN=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)/f/h29-30H,26-27H2

InChI_3D 1S/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)/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:71cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL102216_p0;CHEMBL2370416_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102216_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102216_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102216_p0.sdf

Formula	C₂₄H₃₅FN₆O₅
MW	506.58
InChIKey	UNTYULOIKNKYHN-QTGFJAHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.12
logP	3.2401
PSA	169.21
MR	134.797
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.45173
PM7_Total_Energy_ev	-6480.6519
PM7_Electronic_Energy_ev	-66466.89652
PM7_Dipole_Debye	6.23846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	447.52
PM7_COSMO_Volue_cubic_ang	623.86
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	2.5591542883421474
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{R})-1-(4-fluorophenyl)-2-[(2~{S})-2-[[(1~{S})-1-formyl-4-guanidino-butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]carbamate
SMILES	c1cc(ccc1C(C(=O)N2CCCC2C(=O)NC(C=O)CCCN=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)CCCN=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)/f/h29-30H,26-27H2
InChI_3D	1S/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)/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:71cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL102216_p0;CHEMBL2370416_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102216_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102216_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102216_p0.sdf