CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196069_p0 (2538832)

Formula C₃₆H₃₉Cl₂F₂N₅O₄

MW 714.64

InChIKey HAIMFHHEIBGVAV-GOANIHMKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.77

logP 7.7313

PSA 117.51

MR 189.747

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.18638

PM7_Total_Energy_ev -8523.94961

PM7_Electronic_Energy_ev -97882.07862

PM7_Dipole_Debye 5.29579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 608.84

PM7_COSMO_Volue_cubic_ang 827.12

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 2.8985811034736715

OPENEYE_Name 4-[[(2~{R},3~{S},4~{S},5~{S})-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-5-(2,2-dimethylpropyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid

SMILES c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNCc4cnn(c4)C)CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)O

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNCc1cnn(c1)C)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C36H39Cl2F2N5O4/c1-35(2,3)15-29-36(24-11-10-22(37)14-26(24)39,19-41-16-20-17-42-45(4)18-20)30(23-7-6-8-25(38)31(23)40)32(44-29)33(46)43-27-12-9-21(34(47)48)13-28(27)49-5/h6-14,17-18,29-30,32,41,44H,15-16,19H2,1-5H3,(H,43,46)(H,47,48)/f/h43,47H

InChI_3D 1S/C36H39Cl2F2N5O4/c1-35(2,3)15-29-36(24-11-10-22(37)14-26(24)39,19-41-16-20-17-42-45(4)18-20)30(23-7-6-8-25(38)31(23)40)32(44-29)33(46)43-27-12-9-21(34(47)48)13-28(27)49-5/h6-14,17-18,29-30,32,41,44H,15-16,19H2,1-5H3,(H,43,46)(H,47,48)/t29-,30-,32+,36-/m0/s1

AuxInfo 1/1/N:28,29,30,31,32,1,3,6,2,7,4,5,8,9,34,33,10,11,35,15,12,20,13,14,21,18,16,17,26,24,19,25,23,22,36,27,48,49,46,47,41,37,40,39,38,43,42,44,45/E:(1,2,3)(47,48)/F:28,29,30,31,32,1,3,6,2,7,4,5,8,9,34,33,10,11,35,15,12,20,13,14,21,18,16,17,26,24,19,25,23,22,36,27,48,49,46,47,41,37,40,39,38,43,44,42,45/E:(1,2,3)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;;;s2d8;s3;s4;s10d11;s5;s8d16;s9d14;d13;s7d9;d6s19;s12;;s13;s23s24;;s14s24s26;;;;;;s15;s26;s27;s28s29s30s34;d10;s11s31s37;s25s26;s16s23;s33s35;d22;d23;s22;s17s32;s18;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s39;s40;s41;s44;/rC:-4.1586,-5.6413,0;-2.0132,-10.0816,0;-3.1645,-5.5328,0;2.3179,-3.7589,0;-1.8019,-9.1042,0;-4.7503,-4.8287,0;3.1887,-3.2568,0;-3.7102,-9.7198,0;2.3219,-1.7538,0;-.3065,.9518,0;1.0015,0,0;-2.9636,-10.3928,0;-2.7561,-4.62,0;1.4535,-3.256,0;;-2.5485,-8.4311,0;-3.5065,-8.7355,0;1.4511,-2.2559,0;-3.3478,-3.8074,0;3.1951,-2.2517,0;-4.3479,-3.9076,0;-3.1707,-11.3712,0;-1.385,-7.1481,0;-1.0156,-4.4377,0;-1.0151,-5.4376,0;.5265,-4.9403,0;-.0625,-4.1302,0;3.3106,-7.4525,0;3.2381,-6.0401,0;1.8983,-7.525,0;2.2648,1.2595,0;-5.7575,-7.8722,0;-.5888,-.8082,0;1.8258,-6.1127,0;-.7722,-2.5306,0;2.5682,-6.7826,0;.5008,1.5426,0;1.3133,.9518,0;-.0654,-5.752,0;-2.3371,-7.4537,0;-1.1777,-1.6165,0;-2.427,-12.0397,0;-.6442,-7.8198,0;-4.1215,-11.681,0;-4.8063,-7.5638,0;.5846,-1.7568,0;-2.9394,-2.8946,0;4.0614,-1.7521,0;-4.9366,-3.0992,0;-4.3608,-6.0986,0;-1.6419,-10.4164,0;-2.8702,-5.937,0;2.3169,-4.2589,0;-1.3261,-8.9506,0;-5.2474,-4.883,0;3.6208,-3.5083,0;-4.1854,-9.8754,0;2.3207,-1.2538,0;-.7821,1.1061,0;1.2949,-.4049,0;-1.1189,-3.9485,0;-1.5123,-5.3846,0;.8982,-4.6059,0;2.9757,-7.8237,0;3.6456,-7.0813,0;3.6819,-7.7874,0;3.6093,-6.3751,0;2.8669,-5.7052,0;3.5731,-5.6689,0;1.5271,-7.1901,0;2.2695,-7.86,0;1.5633,-7.8962,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-5.6033,-8.3478,0;-5.9117,-7.3966,0;-6.2331,-8.0265,0;-.993,-.5138,0;-.1847,-1.1027,0;1.4908,-6.4839,0;2.1607,-5.7414,0;-1.2292,-2.7333,0;-.3151,-2.3278,0;.0874,-6.2281,0;-2.7075,-7.1178,0;-1.6749,-1.5636,0;-4.225,-12.1702,0;

Duplicates CHEMBL5196069_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196069_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196069_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196069_p0.sdf

Formula	C₃₆H₃₉Cl₂F₂N₅O₄
MW	714.64
InChIKey	HAIMFHHEIBGVAV-GOANIHMKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.77
logP	7.7313
PSA	117.51
MR	189.747
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.18638
PM7_Total_Energy_ev	-8523.94961
PM7_Electronic_Energy_ev	-97882.07862
PM7_Dipole_Debye	5.29579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	608.84
PM7_COSMO_Volue_cubic_ang	827.12
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	2.8985811034736715
OPENEYE_Name	4-[[(2~{R},3~{S},4~{S},5~{S})-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-5-(2,2-dimethylpropyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid
SMILES	c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNCc4cnn(c4)C)CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)O
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNCc1cnn(c1)C)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C36H39Cl2F2N5O4/c1-35(2,3)15-29-36(24-11-10-22(37)14-26(24)39,19-41-16-20-17-42-45(4)18-20)30(23-7-6-8-25(38)31(23)40)32(44-29)33(46)43-27-12-9-21(34(47)48)13-28(27)49-5/h6-14,17-18,29-30,32,41,44H,15-16,19H2,1-5H3,(H,43,46)(H,47,48)/f/h43,47H
InChI_3D	1S/C36H39Cl2F2N5O4/c1-35(2,3)15-29-36(24-11-10-22(37)14-26(24)39,19-41-16-20-17-42-45(4)18-20)30(23-7-6-8-25(38)31(23)40)32(44-29)33(46)43-27-12-9-21(34(47)48)13-28(27)49-5/h6-14,17-18,29-30,32,41,44H,15-16,19H2,1-5H3,(H,43,46)(H,47,48)/t29-,30-,32+,36-/m0/s1
AuxInfo	1/1/N:28,29,30,31,32,1,3,6,2,7,4,5,8,9,34,33,10,11,35,15,12,20,13,14,21,18,16,17,26,24,19,25,23,22,36,27,48,49,46,47,41,37,40,39,38,43,42,44,45/E:(1,2,3)(47,48)/F:28,29,30,31,32,1,3,6,2,7,4,5,8,9,34,33,10,11,35,15,12,20,13,14,21,18,16,17,26,24,19,25,23,22,36,27,48,49,46,47,41,37,40,39,38,43,44,42,45/E:(1,2,3)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;;;s2d8;s3;s4;s10d11;s5;s8d16;s9d14;d13;s7d9;d6s19;s12;;s13;s23s24;;s14s24s26;;;;;;s15;s26;s27;s28s29s30s34;d10;s11s31s37;s25s26;s16s23;s33s35;d22;d23;s22;s17s32;s18;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s39;s40;s41;s44;/rC:-4.1586,-5.6413,0;-2.0132,-10.0816,0;-3.1645,-5.5328,0;2.3179,-3.7589,0;-1.8019,-9.1042,0;-4.7503,-4.8287,0;3.1887,-3.2568,0;-3.7102,-9.7198,0;2.3219,-1.7538,0;-.3065,.9518,0;1.0015,0,0;-2.9636,-10.3928,0;-2.7561,-4.62,0;1.4535,-3.256,0;;-2.5485,-8.4311,0;-3.5065,-8.7355,0;1.4511,-2.2559,0;-3.3478,-3.8074,0;3.1951,-2.2517,0;-4.3479,-3.9076,0;-3.1707,-11.3712,0;-1.385,-7.1481,0;-1.0156,-4.4377,0;-1.0151,-5.4376,0;.5265,-4.9403,0;-.0625,-4.1302,0;3.3106,-7.4525,0;3.2381,-6.0401,0;1.8983,-7.525,0;2.2648,1.2595,0;-5.7575,-7.8722,0;-.5888,-.8082,0;1.8258,-6.1127,0;-.7722,-2.5306,0;2.5682,-6.7826,0;.5008,1.5426,0;1.3133,.9518,0;-.0654,-5.752,0;-2.3371,-7.4537,0;-1.1777,-1.6165,0;-2.427,-12.0397,0;-.6442,-7.8198,0;-4.1215,-11.681,0;-4.8063,-7.5638,0;.5846,-1.7568,0;-2.9394,-2.8946,0;4.0614,-1.7521,0;-4.9366,-3.0992,0;-4.3608,-6.0986,0;-1.6419,-10.4164,0;-2.8702,-5.937,0;2.3169,-4.2589,0;-1.3261,-8.9506,0;-5.2474,-4.883,0;3.6208,-3.5083,0;-4.1854,-9.8754,0;2.3207,-1.2538,0;-.7821,1.1061,0;1.2949,-.4049,0;-1.1189,-3.9485,0;-1.5123,-5.3846,0;.8982,-4.6059,0;2.9757,-7.8237,0;3.6456,-7.0813,0;3.6819,-7.7874,0;3.6093,-6.3751,0;2.8669,-5.7052,0;3.5731,-5.6689,0;1.5271,-7.1901,0;2.2695,-7.86,0;1.5633,-7.8962,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-5.6033,-8.3478,0;-5.9117,-7.3966,0;-6.2331,-8.0265,0;-.993,-.5138,0;-.1847,-1.1027,0;1.4908,-6.4839,0;2.1607,-5.7414,0;-1.2292,-2.7333,0;-.3151,-2.3278,0;.0874,-6.2281,0;-2.7075,-7.1178,0;-1.6749,-1.5636,0;-4.225,-12.1702,0;
Duplicates	CHEMBL5196069_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196069_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196069_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196069_p0.sdf