CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108481 (9080)

Formula C₃₄H₃₃F₃N₄O₃

MW 602.66

InChIKey ZUFZYEYFSDXYRJ-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 81

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 6.17

logP 6.6428

PSA 81.75

MR 166.683

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.67972

PM7_Total_Energy_ev -7649.71765

PM7_Electronic_Energy_ev -80796.39475

PM7_Dipole_Debye 2.60399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 510.55

PM7_COSMO_Volue_cubic_ang 717.29

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -4.6555

PM7_Electronigativity_ev 4.6555

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 2.735539599899028

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

SMILES c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5ccccc5C(F)(F)F)C

Canonical_SMILES O=C([C@@H](NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C(F)(F)F)Cc1ccc2c(c1)cccc2)N(Cc1ccccc1)C

InChI 1/C34H33F3N4O3/c1-40(22-23-10-3-2-4-11-23)32(43)29(21-24-17-18-25-12-5-6-13-26(25)20-24)38-31(42)30-16-9-19-41(30)33(44)39-28-15-8-7-14-27(28)34(35,36)37/h2-8,10-15,17-18,20,29-30H,9,16,19,21-22H2,1H3,(H,38,42)(H,39,44)/f/h38-39H

InChI_3D 1S/C34H33F3N4O3/c1-40(22-23-10-3-2-4-11-23)32(43)29(21-24-17-18-25-12-5-6-13-26(25)20-24)38-31(42)30-16-9-19-41(30)33(44)39-28-15-8-7-14-27(28)34(35,36)37/h2-8,10-15,17-18,20,29-30H,9,16,19,21-22H2,1H3,(H,38,42)(H,39,44)/t29-,30-/m0/s1

AuxInfo 1/1/N:30,1,4,5,2,3,6,7,26,11,12,8,9,13,15,27,14,10,28,16,31,32,19,20,17,18,21,22,33,29,23,24,25,34,42,43,44,37,36,38,35,39,40,41/E:(3,4)(10,11)(35,36,37)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;s2;s3;;s4;d5;s6;d10;s7;;d8s10;d9s16s17;d11s12;s14d16;d13;d15s21;;;;;s26;s26;s23s27;;s20;s19;s24s31;s21;s25s28s29;s22s25;s23s33;s24s30s32;d23;d24;d25;s34;s34;s34;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;s36;s37;/rC:5.9166,-2.5583,0;8.5213,2.9511,0;8.5199,1.9454,0;5.9206,-1.5583,0;5.0515,-3.0599,0;-.3733,6.8017,0;.495,6.3055,0;7.654,3.4501,0;7.6513,1.4388,0;5.9181,3.4535,0;5.0506,-1.0548,0;4.1815,-2.5564,0;-1.24,6.3028,0;5.0465,2.9535,0;.4965,5.3003,0;5.918,1.4422,0;6.7842,2.9534,0;6.7841,1.9477,0;4.1767,-1.5512,0;5.0464,1.9478,0;-1.2385,5.2976,0;-.3702,4.7913,0;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;-2.7553,4.4248,0;.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;-2.2565,3.5581,0;-3.254,5.2915,0;-3.622,3.926,0;6.3494,-2.8088,0;8.9542,3.2011,0;8.9533,1.6961,0;6.3543,-1.3094,0;5.0517,-3.5599,0;-.374,7.3017,0;.9273,6.5568,0;7.6548,3.95,0;7.6507,.9388,0;5.9188,3.9535,0;5.0526,-.5548,0;3.749,-2.8072,0;-1.673,6.5528,0;4.6138,3.2042,0;.9307,5.0522,0;5.9187,.9422,0;.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 CHEMBL108481

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108481.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108481.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108481.sdf

Formula	C₃₄H₃₃F₃N₄O₃
MW	602.66
InChIKey	ZUFZYEYFSDXYRJ-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	81
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	6.17
logP	6.6428
PSA	81.75
MR	166.683
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.67972
PM7_Total_Energy_ev	-7649.71765
PM7_Electronic_Energy_ev	-80796.39475
PM7_Dipole_Debye	2.60399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	510.55
PM7_COSMO_Volue_cubic_ang	717.29
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-4.6555
PM7_Electronigativity_ev	4.6555
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	2.735539599899028
OPENEYE_Name	(2~{S})-~{N}2-[(1~{S})-2-[benzyl(methyl)amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]-~{N}1-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILES	c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5ccccc5C(F)(F)F)C
Canonical_SMILES	O=C([C@@H](NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C(F)(F)F)Cc1ccc2c(c1)cccc2)N(Cc1ccccc1)C
InChI	1/C34H33F3N4O3/c1-40(22-23-10-3-2-4-11-23)32(43)29(21-24-17-18-25-12-5-6-13-26(25)20-24)38-31(42)30-16-9-19-41(30)33(44)39-28-15-8-7-14-27(28)34(35,36)37/h2-8,10-15,17-18,20,29-30H,9,16,19,21-22H2,1H3,(H,38,42)(H,39,44)/f/h38-39H
InChI_3D	1S/C34H33F3N4O3/c1-40(22-23-10-3-2-4-11-23)32(43)29(21-24-17-18-25-12-5-6-13-26(25)20-24)38-31(42)30-16-9-19-41(30)33(44)39-28-15-8-7-14-27(28)34(35,36)37/h2-8,10-15,17-18,20,29-30H,9,16,19,21-22H2,1H3,(H,38,42)(H,39,44)/t29-,30-/m0/s1
AuxInfo	1/1/N:30,1,4,5,2,3,6,7,26,11,12,8,9,13,15,27,14,10,28,16,31,32,19,20,17,18,21,22,33,29,23,24,25,34,42,43,44,37,36,38,35,39,40,41/E:(3,4)(10,11)(35,36,37)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;s2;s3;;s4;d5;s6;d10;s7;;d8s10;d9s16s17;d11s12;s14d16;d13;d15s21;;;;;s26;s26;s23s27;;s20;s19;s24s31;s21;s25s28s29;s22s25;s23s33;s24s30s32;d23;d24;d25;s34;s34;s34;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;s36;s37;/rC:5.9166,-2.5583,0;8.5213,2.9511,0;8.5199,1.9454,0;5.9206,-1.5583,0;5.0515,-3.0599,0;-.3733,6.8017,0;.495,6.3055,0;7.654,3.4501,0;7.6513,1.4388,0;5.9181,3.4535,0;5.0506,-1.0548,0;4.1815,-2.5564,0;-1.24,6.3028,0;5.0465,2.9535,0;.4965,5.3003,0;5.918,1.4422,0;6.7842,2.9534,0;6.7841,1.9477,0;4.1767,-1.5512,0;5.0464,1.9478,0;-1.2385,5.2976,0;-.3702,4.7913,0;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;-2.7553,4.4248,0;.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;-2.2565,3.5581,0;-3.254,5.2915,0;-3.622,3.926,0;6.3494,-2.8088,0;8.9542,3.2011,0;8.9533,1.6961,0;6.3543,-1.3094,0;5.0517,-3.5599,0;-.374,7.3017,0;.9273,6.5568,0;7.6548,3.95,0;7.6507,.9388,0;5.9188,3.9535,0;5.0526,-.5548,0;3.749,-2.8072,0;-1.673,6.5528,0;4.6138,3.2042,0;.9307,5.0522,0;5.9187,.9422,0;.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	CHEMBL108481
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108481.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108481.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108481.sdf