CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197590_p0 (2540470)

Formula C₃₆H₄₁Cl₂F₂N₃O₄

MW 688.64

InChIKey DJMRJWCBIVNQQJ-UNQFHFHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.21

logP 8.0925

PSA 110.69

MR 184.804

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.79819

PM7_Total_Energy_ev -8180.70626

PM7_Electronic_Energy_ev -92240.96753

PM7_Dipole_Debye 4.38827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 606.45

PM7_COSMO_Volue_cubic_ang 802.89

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 2.987047545641398

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-[[(4-hydroxycyclohexyl)amino]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid

SMILES c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNC4CCC(CC4)O)CC(C)(C)C)C(=O)Nc5ccc(cc5)C(=O)O

Canonical_SMILES O[C@@H]1CC[C@H](CC1)NC[C@@]1([C@@H](N[C@H]([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1ccc(cc1)C(=O)O)CC(C)(C)C)c1ccc(cc1F)Cl

InChI 1/C36H41Cl2F2N3O4/c1-35(2,3)18-29-36(26-16-9-21(37)17-28(26)39,19-41-22-12-14-24(44)15-13-22)30(25-5-4-6-27(38)31(25)40)32(43-29)33(45)42-23-10-7-20(8-11-23)34(46)47/h4-11,16-17,22,24,29-30,32,41,43-44H,12-15,18-19H2,1-3H3,(H,42,45)(H,46,47)/f/h42,46H

InChI_3D 1S/C36H41Cl2F2N3O4/c1-35(2,3)18-29-36(26-16-9-21(37)17-28(26)39,19-41-22-12-14-24(44)15-13-22)30(25-5-4-6-27(38)31(25)40)32(43-29)33(45)42-23-10-7-20(8-11-23)34(46)47/h4-11,16-17,22,24,29-30,32,41,43-44H,12-15,18-19H2,1-3H3,(H,42,45)(H,46,47)/t22-,24-,29-,30-,32+,36-/m0/s1

AuxInfo 1/1/N:31,32,33,1,4,8,2,3,9,6,7,21,22,23,24,5,10,34,35,11,17,27,14,28,12,13,18,15,29,25,16,26,20,19,36,30,46,47,44,45,39,38,37,43,41,40,42/E:(1,2,3)(7,8)(10,11)(12,13)(14,15)(46,47)/F:31,32,33,1,4,8,2,3,9,6,7,21,22,23,24,5,10,34,35,11,17,27,14,28,12,13,18,15,29,25,16,26,20,19,36,30,46,47,44,45,39,38,37,43,41,42,40/E:(1,2,3)(7,8)(10,11)(12,13)(14,15)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s3;s1;d5;;s2d3;s4;s5;s6d7;s10d13;d12;s9d10;d8s16;s11;;;;s21;s22;s12;s20s25;s21s22;s23s24;;s13s25s29;;;;s29;s30;s31s32s33s34;s26s29;s14s20;s27s35;d19;d20;s19;s28;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s37;s38;s39;s42;s43;/rC:-3.3608,.1806,0;-2.6951,5.0725,0;-1.1938,5.9421,0;-2.3813,.3825,0;3.3809,.3774,0;-2.1913,4.2026,0;-.6899,5.0723,0;-3.6744,-.7744,0;4.3638,.1669,0;4.0003,-1.5296,0;-2.1938,5.9378,0;-1.7124,-.3609,0;2.7127,-.3666,0;-1.1861,4.1981,0;3.0174,-1.3191,0;-2.0261,-1.3159,0;4.6785,-.7877,0;-3.0087,-1.5275,0;-2.695,6.8031,0;-1.1837,2.4661,0;3.0889,-4.0372,0;1.4055,-4.4572,0;3.3323,-5.0125,0;1.6489,-5.4325,0;;-.3065,.9518,0;2.1268,-3.7645,0;2.6135,-5.7151,0;1.3133,.9518,0;1.0015,0,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;1.8142,1.8173,0;.8172,-1.7403,0;2.3151,2.6828,0;.5008,1.5426,0;-.6849,3.3328,0;.7118,-2.7347,0;-3.695,6.8017,0;-2.1837,2.4647,0;-2.1963,7.6698,0;4.0314,-6.7407,0;2.346,-2.0602,0;-1.3571,-2.0592,0;5.6563,-.9972,0;-3.3207,-2.4776,0;-3.6936,.5537,0;-3.1951,5.0725,0;-.945,6.3758,0;-2.2253,.8575,0;3.2264,.853,0;-2.4419,3.77,0;-.1899,5.0745,0;-4.1641,-.8754,0;4.6978,.5389,0;4.1526,-2.0059,0;3.1402,-3.5398,0;3.5877,-4.0017,0;.9486,-4.6602,0;1.1267,-4.0422,0;3.7886,-4.8081,0;3.6136,-5.4258,0;1.5947,-5.9295,0;1.15,-5.4665,0;.0518,-.4973,0;-.7634,.7487,0;2.3455,-3.3148,0;2.3935,-6.1641,0;1.7697,.7476,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;1.7001,3.6165,0;1.1992,2.751,0;1.0169,3.4342,0;1.3815,2.0678,0;2.247,1.5668,0;.32,-1.6876,0;1.3144,-1.7929,0;.5,2.0426,0;-.1849,3.3335,0;.2549,-2.9377,0;-2.4469,8.1025,0;3.9802,-7.238,0;

Duplicates CHEMBL5197590_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197590_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197590_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197590_p0.sdf

Formula	C₃₆H₄₁Cl₂F₂N₃O₄
MW	688.64
InChIKey	DJMRJWCBIVNQQJ-UNQFHFHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.21
logP	8.0925
PSA	110.69
MR	184.804
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.79819
PM7_Total_Energy_ev	-8180.70626
PM7_Electronic_Energy_ev	-92240.96753
PM7_Dipole_Debye	4.38827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	606.45
PM7_COSMO_Volue_cubic_ang	802.89
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	2.987047545641398
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-[[(4-hydroxycyclohexyl)amino]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid
SMILES	c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNC4CCC(CC4)O)CC(C)(C)C)C(=O)Nc5ccc(cc5)C(=O)O
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)NC[C@@]1([C@@H](N[C@H]([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1ccc(cc1)C(=O)O)CC(C)(C)C)c1ccc(cc1F)Cl
InChI	1/C36H41Cl2F2N3O4/c1-35(2,3)18-29-36(26-16-9-21(37)17-28(26)39,19-41-22-12-14-24(44)15-13-22)30(25-5-4-6-27(38)31(25)40)32(43-29)33(45)42-23-10-7-20(8-11-23)34(46)47/h4-11,16-17,22,24,29-30,32,41,43-44H,12-15,18-19H2,1-3H3,(H,42,45)(H,46,47)/f/h42,46H
InChI_3D	1S/C36H41Cl2F2N3O4/c1-35(2,3)18-29-36(26-16-9-21(37)17-28(26)39,19-41-22-12-14-24(44)15-13-22)30(25-5-4-6-27(38)31(25)40)32(43-29)33(45)42-23-10-7-20(8-11-23)34(46)47/h4-11,16-17,22,24,29-30,32,41,43-44H,12-15,18-19H2,1-3H3,(H,42,45)(H,46,47)/t22-,24-,29-,30-,32+,36-/m0/s1
AuxInfo	1/1/N:31,32,33,1,4,8,2,3,9,6,7,21,22,23,24,5,10,34,35,11,17,27,14,28,12,13,18,15,29,25,16,26,20,19,36,30,46,47,44,45,39,38,37,43,41,40,42/E:(1,2,3)(7,8)(10,11)(12,13)(14,15)(46,47)/F:31,32,33,1,4,8,2,3,9,6,7,21,22,23,24,5,10,34,35,11,17,27,14,28,12,13,18,15,29,25,16,26,20,19,36,30,46,47,44,45,39,38,37,43,41,42,40/E:(1,2,3)(7,8)(10,11)(12,13)(14,15)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s3;s1;d5;;s2d3;s4;s5;s6d7;s10d13;d12;s9d10;d8s16;s11;;;;s21;s22;s12;s20s25;s21s22;s23s24;;s13s25s29;;;;s29;s30;s31s32s33s34;s26s29;s14s20;s27s35;d19;d20;s19;s28;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s37;s38;s39;s42;s43;/rC:-3.3608,.1806,0;-2.6951,5.0725,0;-1.1938,5.9421,0;-2.3813,.3825,0;3.3809,.3774,0;-2.1913,4.2026,0;-.6899,5.0723,0;-3.6744,-.7744,0;4.3638,.1669,0;4.0003,-1.5296,0;-2.1938,5.9378,0;-1.7124,-.3609,0;2.7127,-.3666,0;-1.1861,4.1981,0;3.0174,-1.3191,0;-2.0261,-1.3159,0;4.6785,-.7877,0;-3.0087,-1.5275,0;-2.695,6.8031,0;-1.1837,2.4661,0;3.0889,-4.0372,0;1.4055,-4.4572,0;3.3323,-5.0125,0;1.6489,-5.4325,0;;-.3065,.9518,0;2.1268,-3.7645,0;2.6135,-5.7151,0;1.3133,.9518,0;1.0015,0,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;1.8142,1.8173,0;.8172,-1.7403,0;2.3151,2.6828,0;.5008,1.5426,0;-.6849,3.3328,0;.7118,-2.7347,0;-3.695,6.8017,0;-2.1837,2.4647,0;-2.1963,7.6698,0;4.0314,-6.7407,0;2.346,-2.0602,0;-1.3571,-2.0592,0;5.6563,-.9972,0;-3.3207,-2.4776,0;-3.6936,.5537,0;-3.1951,5.0725,0;-.945,6.3758,0;-2.2253,.8575,0;3.2264,.853,0;-2.4419,3.77,0;-.1899,5.0745,0;-4.1641,-.8754,0;4.6978,.5389,0;4.1526,-2.0059,0;3.1402,-3.5398,0;3.5877,-4.0017,0;.9486,-4.6602,0;1.1267,-4.0422,0;3.7886,-4.8081,0;3.6136,-5.4258,0;1.5947,-5.9295,0;1.15,-5.4665,0;.0518,-.4973,0;-.7634,.7487,0;2.3455,-3.3148,0;2.3935,-6.1641,0;1.7697,.7476,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;1.7001,3.6165,0;1.1992,2.751,0;1.0169,3.4342,0;1.3815,2.0678,0;2.247,1.5668,0;.32,-1.6876,0;1.3144,-1.7929,0;.5,2.0426,0;-.1849,3.3335,0;.2549,-2.9377,0;-2.4469,8.1025,0;3.9802,-7.238,0;
Duplicates	CHEMBL5197590_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197590_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197590_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197590_p0.sdf