CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108040 (8601)

Formula C₃₃H₃₃FN₄O₃

MW 552.65

InChIKey GQLYJEDNLFTQBD-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.06

logP 5.7631

PSA 81.75

MR 161.639

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.04058

PM7_Total_Energy_ev -6595.29356

PM7_Electronic_Energy_ev -69268.3687

PM7_Dipole_Debye 4.46856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 500.89

PM7_COSMO_Volue_cubic_ang 683.19

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -4.764

PM7_Electronigativity_ev 4.764

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 2.8576801813145303

OPENEYE_Name (2~{S})-~{N}2-[(1~{S})-2-[benzyl(methyl)amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]-~{N}1-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide

SMILES c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5ccc(cc5)F)C

Canonical_SMILES Fc1ccc(cc1)NC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N(Cc1ccccc1)C)Cc1ccc2c(c1)cccc2

InChI 1/C33H33FN4O3/c1-37(22-23-8-3-2-4-9-23)32(40)29(21-24-13-14-25-10-5-6-11-26(25)20-24)36-31(39)30-12-7-19-38(30)33(41)35-28-17-15-27(34)16-18-28/h2-6,8-11,13-18,20,29-30H,7,12,19,21-22H2,1H3,(H,35,41)(H,36,39)/f/h35-36H

InChI_3D 1S/C33H33FN4O3/c1-37(22-23-8-3-2-4-9-23)32(40)29(21-24-13-14-25-10-5-6-11-26(25)20-24)36-31(39)30-12-7-19-38(30)33(41)35-28-17-15-27(34)16-18-28/h2-6,8-11,13-18,20,29-30H,7,12,19,21-22H2,1H3,(H,35,41)(H,36,39)/t29-,30-/m0/s1

AuxInfo 1/1/N:30,1,4,5,2,3,26,9,10,6,7,27,11,8,14,15,12,13,28,16,31,32,19,20,17,18,22,21,33,29,23,24,25,41,35,36,37,34,38,39,40/E:(3,4)(8,9)(15,16)(17,18)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;;d12;s13;;d6s8;d7s16s17;d9s10;s11d16;s12d13;s14d15;;;;;s26;s26;s23s27;;s20;s19;s24s31;s25s28s29;s21s25;s23s33;s24s30s32;d23;d24;d25;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;s36;/rC:5.9166,-2.5583,0;7.658,4.4499,0;6.7875,4.9535,0;5.9206,-1.5583,0;5.0515,-3.0599,0;7.6544,3.4494,0;5.9133,4.4565,0;6.7862,1.9462,0;5.0506,-1.0548,0;4.1815,-2.5564,0;5.9163,1.4432,0;-1.2385,5.2874,0;.4965,5.2901,0;-1.24,6.2926,0;.495,6.2953,0;5.0465,2.9555,0;6.7883,2.9463,0;5.9184,3.4509,0;4.1767,-1.5512,0;5.0464,1.9478,0;-.3702,4.7913,0;-.3733,6.8017,0;1.8142,1.8173,0;2.4467,.4506,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5791,-1.0485,0;4.1799,1.4487,0;3.3112,-1.0503,0;3.3133,.9497,0;.5008,1.5426,0;-.3687,3.7913,0;2.8142,1.8162,0;2.4457,-.5494,0;1.3151,2.6838,0;1.5812,.9515,0;1.3634,3.7939,0;-.3748,7.8017,0;6.3494,-2.8088,0;8.0916,4.699,0;6.7893,5.4535,0;6.3543,-1.3094,0;5.0517,-3.5599,0;8.0873,3.1992,0;5.4805,4.7068,0;7.219,1.6959,0;5.0526,-.5548,0;3.749,-2.8072,0;5.916,.9432,0;-1.6707,5.0362,0;.9296,5.0401,0;-1.6741,6.5407,0;.9284,6.5447,0;4.6143,3.207,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.3296,-.6152,0;1.8287,-1.4818,0;1.1458,-1.298,0;4.4294,1.0155,0;3.9303,1.882,0;3.5616,-.6176,0;3.0607,-1.4831,0;3.5628,.5164,0;-.8013,3.5406,0;3.0647,2.249,0;

Duplicates CHEMBL108040

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108040.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108040.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108040.sdf

Formula	C₃₃H₃₃FN₄O₃
MW	552.65
InChIKey	GQLYJEDNLFTQBD-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.06
logP	5.7631
PSA	81.75
MR	161.639
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.04058
PM7_Total_Energy_ev	-6595.29356
PM7_Electronic_Energy_ev	-69268.3687
PM7_Dipole_Debye	4.46856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	500.89
PM7_COSMO_Volue_cubic_ang	683.19
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-4.764
PM7_Electronigativity_ev	4.764
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	2.8576801813145303
OPENEYE_Name	(2~{S})-~{N}2-[(1~{S})-2-[benzyl(methyl)amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]-~{N}1-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide
SMILES	c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5ccc(cc5)F)C
Canonical_SMILES	Fc1ccc(cc1)NC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N(Cc1ccccc1)C)Cc1ccc2c(c1)cccc2
InChI	1/C33H33FN4O3/c1-37(22-23-8-3-2-4-9-23)32(40)29(21-24-13-14-25-10-5-6-11-26(25)20-24)36-31(39)30-12-7-19-38(30)33(41)35-28-17-15-27(34)16-18-28/h2-6,8-11,13-18,20,29-30H,7,12,19,21-22H2,1H3,(H,35,41)(H,36,39)/f/h35-36H
InChI_3D	1S/C33H33FN4O3/c1-37(22-23-8-3-2-4-9-23)32(40)29(21-24-13-14-25-10-5-6-11-26(25)20-24)36-31(39)30-12-7-19-38(30)33(41)35-28-17-15-27(34)16-18-28/h2-6,8-11,13-18,20,29-30H,7,12,19,21-22H2,1H3,(H,35,41)(H,36,39)/t29-,30-/m0/s1
AuxInfo	1/1/N:30,1,4,5,2,3,26,9,10,6,7,27,11,8,14,15,12,13,28,16,31,32,19,20,17,18,22,21,33,29,23,24,25,41,35,36,37,34,38,39,40/E:(3,4)(8,9)(15,16)(17,18)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;;d12;s13;;d6s8;d7s16s17;d9s10;s11d16;s12d13;s14d15;;;;;s26;s26;s23s27;;s20;s19;s24s31;s25s28s29;s21s25;s23s33;s24s30s32;d23;d24;d25;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;s36;/rC:5.9166,-2.5583,0;7.658,4.4499,0;6.7875,4.9535,0;5.9206,-1.5583,0;5.0515,-3.0599,0;7.6544,3.4494,0;5.9133,4.4565,0;6.7862,1.9462,0;5.0506,-1.0548,0;4.1815,-2.5564,0;5.9163,1.4432,0;-1.2385,5.2874,0;.4965,5.2901,0;-1.24,6.2926,0;.495,6.2953,0;5.0465,2.9555,0;6.7883,2.9463,0;5.9184,3.4509,0;4.1767,-1.5512,0;5.0464,1.9478,0;-.3702,4.7913,0;-.3733,6.8017,0;1.8142,1.8173,0;2.4467,.4506,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5791,-1.0485,0;4.1799,1.4487,0;3.3112,-1.0503,0;3.3133,.9497,0;.5008,1.5426,0;-.3687,3.7913,0;2.8142,1.8162,0;2.4457,-.5494,0;1.3151,2.6838,0;1.5812,.9515,0;1.3634,3.7939,0;-.3748,7.8017,0;6.3494,-2.8088,0;8.0916,4.699,0;6.7893,5.4535,0;6.3543,-1.3094,0;5.0517,-3.5599,0;8.0873,3.1992,0;5.4805,4.7068,0;7.219,1.6959,0;5.0526,-.5548,0;3.749,-2.8072,0;5.916,.9432,0;-1.6707,5.0362,0;.9296,5.0401,0;-1.6741,6.5407,0;.9284,6.5447,0;4.6143,3.207,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.3296,-.6152,0;1.8287,-1.4818,0;1.1458,-1.298,0;4.4294,1.0155,0;3.9303,1.882,0;3.5616,-.6176,0;3.0607,-1.4831,0;3.5628,.5164,0;-.8013,3.5406,0;3.0647,2.249,0;
Duplicates	CHEMBL108040
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108040.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108040.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108040.sdf