CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185313_p0 (2527085)

Formula C₃₇H₃₉Cl₂FN₄O₄

MW 693.65

InChIKey FCCQEEGRHPSPOG-VILRJTNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.75

logP 8.2537

PSA 112.58

MR 190.537

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.09252

PM7_Total_Energy_ev -7995.78943

PM7_Electronic_Energy_ev -92567.37279

PM7_Dipole_Debye 4.66701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 595.2

PM7_COSMO_Volue_cubic_ang 823.2

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -4.854

PM7_Electronigativity_ev 4.854

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 2.8930888998035362

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

SMILES c1ccc(c(c1)C2C(NC(C2(c3ccc(cc3F)Cl)CNCc4ccncc4)CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)O)Cl

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1ccccc1Cl)(CNCc1ccncc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C37H39Cl2FN4O4/c1-36(2,3)19-31-37(26-11-10-24(38)18-28(26)40,21-42-20-22-13-15-41-16-14-22)32(25-7-5-6-8-27(25)39)33(44-31)34(45)43-29-12-9-23(35(46)47)17-30(29)48-4/h5-18,31-33,42,44H,19-21H2,1-4H3,(H,43,45)(H,46,47)/f/h43,46H

InChI_3D 1S/C37H39Cl2FN4O4/c1-36(2,3)19-31-37(26-11-10-24(38)18-28(26)40,21-42-20-22-13-15-41-16-14-22)32(25-7-5-6-8-27(25)39)33(44-31)34(45)43-29-12-9-23(35(46)47)17-30(29)48-4/h5-18,31-33,42,44H,19-21H2,1-4H3,(H,43,45)(H,46,47)/t31-,32-,33+,37-/m0/s1

AuxInfo 1/1/N:30,31,32,33,1,2,4,7,3,8,5,6,9,10,13,14,11,12,35,34,36,18,15,22,17,16,23,21,19,20,28,26,27,25,24,37,29,47,48,46,38,41,40,39,43,42,44,45/E:(1,2,3)(13,14)(15,16)(46,47)/F:30,31,32,33,1,2,4,7,3,8,5,6,9,10,13,14,11,12,35,34,36,18,15,22,17,16,23,21,19,20,28,26,27,25,24,37,29,47,48,46,38,41,40,39,43,44,42,45/E:(1,2,3)(13,14)(15,16)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;d5;;;;;d9;s10;s3d11;s5;d4;s9d10;s6;s11d19;s12d16;s8d12;d7s17;s15;;s17;s25s26;;s16s26s28;;;;;s18;s28;s29;s30s31s32s35;s13d14;s27s28;s19s25;s34s36;d24;d25;s24;s20s33;s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s39;s40;s41;s44;/rC:-.0368,-7.0093,0;-.99,-6.7067,0;5.5897,-7.9471,0;.7057,-6.3394,0;4.0868,-1.6733,0;5.1849,-7.0326,0;-1.2028,-5.7243,0;4.495,-.7547,0;-.8675,.4975,0;.8675,.4975,0;4.005,-8.6539,0;2.9094,-.0502,0;-.8675,1.5027,0;.8675,1.5027,0;5.0048,-8.7583,0;3.0921,-1.7757,0;.4929,-5.357,0;;4.1852,-6.9283,0;3.5901,-7.7384,0;2.5013,-.9689,0;3.9083,.0615,0;-.4625,-5.0444,0;5.4135,-9.6709,0;2.7862,-5.9071,0;1.7923,-4.1848,0;2.3815,-4.9926,0;3.3346,-3.683,0;2.3816,-3.375,0;7.0642,-4.074,0;6.1739,-2.9752,0;5.9654,-4.9643,0;2.0083,-8.444,0;0,-1,0;5.0751,-3.8654,0;.866,-2.5,0;6.0696,-3.9697,0;0,2.0104,0;3.3342,-4.6876,0;3.7805,-6.0138,0;0,-2,0;6.4083,-9.7733,0;2.1966,-6.7148,0;4.8275,-10.4812,0;2.5955,-7.6346,0;1.507,-1.0756,0;4.3143,.9754,0;-.6742,-4.0671,0;.069,-7.4979,0;-1.3598,-7.0433,0;6.087,-7.999,0;1.1816,-6.4927,0;4.3805,-2.078,0;5.4791,-6.6283,0;-1.6794,-5.573,0;4.9923,-.7035,0;-1.3001,.2469,0;1.3001,.2469,0;3.7126,-9.0595,0;2.614,.3532,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4207,-3.8502,0;1.9484,-5.2426,0;3.4381,-3.1938,0;7.012,-4.5713,0;7.1163,-3.5767,0;7.5615,-4.1261,0;6.6712,-3.0273,0;5.6766,-2.923,0;6.226,-2.4779,0;5.4681,-4.9121,0;6.4626,-5.0164,0;5.9132,-5.4615,0;2.4131,-8.7376,0;1.6036,-8.1504,0;1.7147,-8.8488,0;.5,-1,0;-.5,-1,0;5.0229,-4.3627,0;5.1272,-3.3682,0;.616,-2.933,0;1.116,-2.067,0;3.738,-4.9824,0;4.0752,-5.61,0;-.433,-2.25,0;5.0319,-10.9376,0;

Duplicates CHEMBL5185313_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185313_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185313_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185313_p0.sdf

Formula	C₃₇H₃₉Cl₂FN₄O₄
MW	693.65
InChIKey	FCCQEEGRHPSPOG-VILRJTNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.75
logP	8.2537
PSA	112.58
MR	190.537
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.09252
PM7_Total_Energy_ev	-7995.78943
PM7_Electronic_Energy_ev	-92567.37279
PM7_Dipole_Debye	4.66701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	595.2
PM7_COSMO_Volue_cubic_ang	823.2
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-4.854
PM7_Electronigativity_ev	4.854
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	2.8930888998035362
OPENEYE_Name	4-[[(2~{R},3~{S},4~{S},5~{S})-4-(4-chloro-2-fluoro-phenyl)-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-[(4-pyridylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid
SMILES	c1ccc(c(c1)C2C(NC(C2(c3ccc(cc3F)Cl)CNCc4ccncc4)CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)O)Cl
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1ccccc1Cl)(CNCc1ccncc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C37H39Cl2FN4O4/c1-36(2,3)19-31-37(26-11-10-24(38)18-28(26)40,21-42-20-22-13-15-41-16-14-22)32(25-7-5-6-8-27(25)39)33(44-31)34(45)43-29-12-9-23(35(46)47)17-30(29)48-4/h5-18,31-33,42,44H,19-21H2,1-4H3,(H,43,45)(H,46,47)/f/h43,46H
InChI_3D	1S/C37H39Cl2FN4O4/c1-36(2,3)19-31-37(26-11-10-24(38)18-28(26)40,21-42-20-22-13-15-41-16-14-22)32(25-7-5-6-8-27(25)39)33(44-31)34(45)43-29-12-9-23(35(46)47)17-30(29)48-4/h5-18,31-33,42,44H,19-21H2,1-4H3,(H,43,45)(H,46,47)/t31-,32-,33+,37-/m0/s1
AuxInfo	1/1/N:30,31,32,33,1,2,4,7,3,8,5,6,9,10,13,14,11,12,35,34,36,18,15,22,17,16,23,21,19,20,28,26,27,25,24,37,29,47,48,46,38,41,40,39,43,42,44,45/E:(1,2,3)(13,14)(15,16)(46,47)/F:30,31,32,33,1,2,4,7,3,8,5,6,9,10,13,14,11,12,35,34,36,18,15,22,17,16,23,21,19,20,28,26,27,25,24,37,29,47,48,46,38,41,40,39,43,44,42,45/E:(1,2,3)(13,14)(15,16)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;d5;;;;;d9;s10;s3d11;s5;d4;s9d10;s6;s11d19;s12d16;s8d12;d7s17;s15;;s17;s25s26;;s16s26s28;;;;;s18;s28;s29;s30s31s32s35;s13d14;s27s28;s19s25;s34s36;d24;d25;s24;s20s33;s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s39;s40;s41;s44;/rC:-.0368,-7.0093,0;-.99,-6.7067,0;5.5897,-7.9471,0;.7057,-6.3394,0;4.0868,-1.6733,0;5.1849,-7.0326,0;-1.2028,-5.7243,0;4.495,-.7547,0;-.8675,.4975,0;.8675,.4975,0;4.005,-8.6539,0;2.9094,-.0502,0;-.8675,1.5027,0;.8675,1.5027,0;5.0048,-8.7583,0;3.0921,-1.7757,0;.4929,-5.357,0;;4.1852,-6.9283,0;3.5901,-7.7384,0;2.5013,-.9689,0;3.9083,.0615,0;-.4625,-5.0444,0;5.4135,-9.6709,0;2.7862,-5.9071,0;1.7923,-4.1848,0;2.3815,-4.9926,0;3.3346,-3.683,0;2.3816,-3.375,0;7.0642,-4.074,0;6.1739,-2.9752,0;5.9654,-4.9643,0;2.0083,-8.444,0;0,-1,0;5.0751,-3.8654,0;.866,-2.5,0;6.0696,-3.9697,0;0,2.0104,0;3.3342,-4.6876,0;3.7805,-6.0138,0;0,-2,0;6.4083,-9.7733,0;2.1966,-6.7148,0;4.8275,-10.4812,0;2.5955,-7.6346,0;1.507,-1.0756,0;4.3143,.9754,0;-.6742,-4.0671,0;.069,-7.4979,0;-1.3598,-7.0433,0;6.087,-7.999,0;1.1816,-6.4927,0;4.3805,-2.078,0;5.4791,-6.6283,0;-1.6794,-5.573,0;4.9923,-.7035,0;-1.3001,.2469,0;1.3001,.2469,0;3.7126,-9.0595,0;2.614,.3532,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4207,-3.8502,0;1.9484,-5.2426,0;3.4381,-3.1938,0;7.012,-4.5713,0;7.1163,-3.5767,0;7.5615,-4.1261,0;6.6712,-3.0273,0;5.6766,-2.923,0;6.226,-2.4779,0;5.4681,-4.9121,0;6.4626,-5.0164,0;5.9132,-5.4615,0;2.4131,-8.7376,0;1.6036,-8.1504,0;1.7147,-8.8488,0;.5,-1,0;-.5,-1,0;5.0229,-4.3627,0;5.1272,-3.3682,0;.616,-2.933,0;1.116,-2.067,0;3.738,-4.9824,0;4.0752,-5.61,0;-.433,-2.25,0;5.0319,-10.9376,0;
Duplicates	CHEMBL5185313_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185313_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185313_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185313_p0.sdf