CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109039 (9684)

Formula C₃₇H₃₀F₃N₃O₄

MW 637.66

InChIKey FZUMZWFKCBAEBD-MIGJMIKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.43

logP 8.2756

PSA 96.53

MR 172.172

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.9229

PM7_Total_Energy_ev -8086.47567

PM7_Electronic_Energy_ev -77537.78445

PM7_Dipole_Debye 3.58178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 614.87

PM7_COSMO_Volue_cubic_ang 744.02

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 3.3346521905247073

OPENEYE_Name ~{N}-[(1~{S})-2-(benzylamino)-2-oxo-1-phenyl-ethyl]-2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide

SMILES c1ccc(cc1)CNC(=O)C(c2ccccc2)NC(=O)c3ccc(cc3OC)NC(=O)c4ccccc4c5ccc(cc5)C(F)(F)F

Canonical_SMILES COc1cc(ccc1C(=O)N[C@@H](c1ccccc1)C(=O)NCc1ccccc1)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F

InChI 1/C37H30F3N3O4/c1-47-32-22-28(42-34(44)30-15-9-8-14-29(30)25-16-18-27(19-17-25)37(38,39)40)20-21-31(32)35(45)43-33(26-12-6-3-7-13-26)36(46)41-23-24-10-4-2-5-11-24/h2-22,33H,23H2,1H3,(H,41,46)(H,42,44)(H,43,45)/f/h41-43H

InChI_3D 1S/C37H30F3N3O4/c1-47-32-22-28(42-34(44)30-15-9-8-14-29(30)25-16-18-27(19-17-25)37(38,39)40)20-21-31(32)35(45)43-33(26-12-6-3-7-13-26)36(46)41-23-24-10-4-2-5-11-24/h2-22,33H,23H2,1H3,(H,41,46)(H,42,44)(H,43,45)/t33-/m0/s1

AuxInfo 1/1/N:34,1,2,5,6,7,8,3,4,14,15,16,17,9,12,10,11,18,19,20,13,21,35,26,22,27,28,29,23,24,25,30,36,31,32,33,37,45,46,47,40,38,39,41,42,43,44/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)(38,39,40)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;;;s4;;s5;d6;s7;d8;d10;s11;d13;;s10d11;d9s22;d12s23;s13;d14s15;d16s17;s18d19;s20d21;s21d25;s24;s25;;;s26;s27s33;s28;s29s31;s32s36;s33s35;d31;d32;d33;s30s34;s37;s37;s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s34;s34;s34;s35;s35;s36;s38;s39;s40;/rC:;-.866,9.2708,0;-9.8853,3.8072,0;-9.384,4.6725,0;-.8675,.4975,0;.8675,.4975,0;.0015,8.7733,0;-1.7335,8.7733,0;-9.3917,2.9375,0;-6.5226,1.4067,0;-8.0315,.5502,0;-8.3788,4.668,0;-3.8661,5.5164,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,7.7681,0;-1.7335,7.7681,0;-6.0264,.5325,0;-7.5353,-.324,0;-4.8661,5.5164,0;-4.8711,3.7813,0;-7.5226,1.4111,0;-8.3865,2.933,0;-7.8749,3.7983,0;-3.366,4.6444,0;0,2.0104,0;-.866,7.2604,0;-6.5303,-.3373,0;-5.3712,4.6533,0;-3.866,3.7724,0;-6.875,3.7939,0;-2.366,4.6444,0;-.866,4.5104,0;-3.8711,2.0404,0;0,3.0104,0;-.866,5.5104,0;-6.0366,-1.207,0;-6.3712,4.6577,0;-1.866,5.5104,0;0,4.0104,0;-6.3788,2.9257,0;-1.866,3.7783,0;-1.7321,4.0104,0;-3.3686,2.9049,0;-5.167,-.7133,0;-6.9063,-1.7006,0;-5.543,-2.0766,0;0,-.5,0;-.866,9.7708,0;-10.3853,3.8094,0;-9.6327,5.1062,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,9.0239,0;-2.1662,9.0239,0;-9.6442,2.5059,0;-6.2701,1.8382,0;-8.5315,.5546,0;-8.1282,5.1007,0;-3.6154,5.949,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,7.5194,0;-2.1673,7.5194,0;-5.5264,.5303,0;-7.7898,-.7544,0;-5.1148,5.9502,0;-5.1237,3.3498,0;-3.4389,1.7891,0;-4.3034,2.2916,0;-4.1224,1.6081,0;-.5,3.0104,0;.5,3.0104,0;-.366,5.5104,0;-6.6192,5.0918,0;-2.116,5.9434,0;.433,4.2604,0;

Duplicates CHEMBL109039

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109039.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109039.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109039.sdf

Formula	C₃₇H₃₀F₃N₃O₄
MW	637.66
InChIKey	FZUMZWFKCBAEBD-MIGJMIKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.43
logP	8.2756
PSA	96.53
MR	172.172
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.9229
PM7_Total_Energy_ev	-8086.47567
PM7_Electronic_Energy_ev	-77537.78445
PM7_Dipole_Debye	3.58178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	614.87
PM7_COSMO_Volue_cubic_ang	744.02
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	3.3346521905247073
OPENEYE_Name	~{N}-[(1~{S})-2-(benzylamino)-2-oxo-1-phenyl-ethyl]-2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
SMILES	c1ccc(cc1)CNC(=O)C(c2ccccc2)NC(=O)c3ccc(cc3OC)NC(=O)c4ccccc4c5ccc(cc5)C(F)(F)F
Canonical_SMILES	COc1cc(ccc1C(=O)N[C@@H](c1ccccc1)C(=O)NCc1ccccc1)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
InChI	1/C37H30F3N3O4/c1-47-32-22-28(42-34(44)30-15-9-8-14-29(30)25-16-18-27(19-17-25)37(38,39)40)20-21-31(32)35(45)43-33(26-12-6-3-7-13-26)36(46)41-23-24-10-4-2-5-11-24/h2-22,33H,23H2,1H3,(H,41,46)(H,42,44)(H,43,45)/f/h41-43H
InChI_3D	1S/C37H30F3N3O4/c1-47-32-22-28(42-34(44)30-15-9-8-14-29(30)25-16-18-27(19-17-25)37(38,39)40)20-21-31(32)35(45)43-33(26-12-6-3-7-13-26)36(46)41-23-24-10-4-2-5-11-24/h2-22,33H,23H2,1H3,(H,41,46)(H,42,44)(H,43,45)/t33-/m0/s1
AuxInfo	1/1/N:34,1,2,5,6,7,8,3,4,14,15,16,17,9,12,10,11,18,19,20,13,21,35,26,22,27,28,29,23,24,25,30,36,31,32,33,37,45,46,47,40,38,39,41,42,43,44/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)(38,39,40)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;;;s4;;s5;d6;s7;d8;d10;s11;d13;;s10d11;d9s22;d12s23;s13;d14s15;d16s17;s18d19;s20d21;s21d25;s24;s25;;;s26;s27s33;s28;s29s31;s32s36;s33s35;d31;d32;d33;s30s34;s37;s37;s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s34;s34;s34;s35;s35;s36;s38;s39;s40;/rC:;-.866,9.2708,0;-9.8853,3.8072,0;-9.384,4.6725,0;-.8675,.4975,0;.8675,.4975,0;.0015,8.7733,0;-1.7335,8.7733,0;-9.3917,2.9375,0;-6.5226,1.4067,0;-8.0315,.5502,0;-8.3788,4.668,0;-3.8661,5.5164,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,7.7681,0;-1.7335,7.7681,0;-6.0264,.5325,0;-7.5353,-.324,0;-4.8661,5.5164,0;-4.8711,3.7813,0;-7.5226,1.4111,0;-8.3865,2.933,0;-7.8749,3.7983,0;-3.366,4.6444,0;0,2.0104,0;-.866,7.2604,0;-6.5303,-.3373,0;-5.3712,4.6533,0;-3.866,3.7724,0;-6.875,3.7939,0;-2.366,4.6444,0;-.866,4.5104,0;-3.8711,2.0404,0;0,3.0104,0;-.866,5.5104,0;-6.0366,-1.207,0;-6.3712,4.6577,0;-1.866,5.5104,0;0,4.0104,0;-6.3788,2.9257,0;-1.866,3.7783,0;-1.7321,4.0104,0;-3.3686,2.9049,0;-5.167,-.7133,0;-6.9063,-1.7006,0;-5.543,-2.0766,0;0,-.5,0;-.866,9.7708,0;-10.3853,3.8094,0;-9.6327,5.1062,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,9.0239,0;-2.1662,9.0239,0;-9.6442,2.5059,0;-6.2701,1.8382,0;-8.5315,.5546,0;-8.1282,5.1007,0;-3.6154,5.949,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,7.5194,0;-2.1673,7.5194,0;-5.5264,.5303,0;-7.7898,-.7544,0;-5.1148,5.9502,0;-5.1237,3.3498,0;-3.4389,1.7891,0;-4.3034,2.2916,0;-4.1224,1.6081,0;-.5,3.0104,0;.5,3.0104,0;-.366,5.5104,0;-6.6192,5.0918,0;-2.116,5.9434,0;.433,4.2604,0;
Duplicates	CHEMBL109039
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109039.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109039.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109039.sdf