CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195734_p0 (2538465)

Formula C₃₈H₃₇Cl₂F₂N₃O₅

MW 724.63

InChIKey CHNAPUBHXDSXOI-UKOMHQSGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.58

logP 8.638

PSA 116.76

MR 193.122

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.6949

PM7_Total_Energy_ev -8666.93048

PM7_Electronic_Energy_ev -99723.69909

PM7_Dipole_Debye 2.54756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.072

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 612.62

PM7_COSMO_Volue_cubic_ang 834.03

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 9.072

PM7_Energy_Gap_ev 8.163

PM7_Global_Hardness_ev 4.0815

PM7_Global_Softness_ev 0.24500796275878967

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.020375

PM7_Electrophilicity_ev 3.050972712238148

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

SMILES c1ccc(cc1)C(=O)NCC2(C(C(NC2CC(C)(C)C)C(=O)Nc3ccc(cc3OC)C(=O)O)c4cccc(c4F)Cl)c5ccc(cc5F)Cl

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNC(=O)c1ccccc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C38H37Cl2F2N3O5/c1-37(2,3)19-30-38(25-15-14-23(39)18-27(25)41,20-43-34(46)21-9-6-5-7-10-21)31(24-11-8-12-26(40)32(24)42)33(45-30)35(47)44-28-16-13-22(36(48)49)17-29(28)50-4/h5-18,30-31,33,45H,19-20H2,1-4H3,(H,43,46)(H,44,47)(H,48,49)/f/h43-44,48H

InChI_3D 1S/C38H37Cl2F2N3O5/c1-37(2,3)19-30-38(25-15-14-23(39)18-27(25)41,20-43-34(46)21-9-6-5-7-10-21)31(24-11-8-12-26(40)32(24)42)33(45-30)35(47)44-28-16-13-22(36(48)49)17-29(28)50-4/h5-18,30-31,33,45H,19-20H2,1-4H3,(H,43,46)(H,44,47)(H,48,49)/t30-,31-,33+,38-/m0/s1

AuxInfo 1/1/N:32,33,34,35,1,2,3,4,5,6,8,11,7,12,9,10,13,14,36,37,15,16,23,17,18,24,21,19,20,30,28,22,29,25,27,26,38,31,49,50,47,48,41,40,39,42,44,43,45,46/E:(1,2,3)(6,7)(9,10)(48,49)/F:32,33,34,35,1,2,3,4,5,6,8,11,7,12,9,10,13,14,36,37,15,16,23,17,18,24,21,19,20,30,28,22,29,25,27,26,38,31,49,50,47,48,41,40,39,42,44,45,43,46/E:(1,2,3)(6,7)(9,10)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;;d7;s4;d9;;;d5s6;s7d13;s8;s9;s10;s13d19;s14d18;d17;s12d14;d11s22;s15;s16;;s17;s27s28;;s18s28s30;;;;;s30;s31;s32s33s34s36;s29s30;s19s27;s25s37;d25;d26;d27;s26;s20s35;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s39;s40;s41;s45;/rC:1.2033,-6.3168,0;.393,-5.7307,0;2.1184,-5.9134,0;1.202,-3.1436,0;.4989,-4.7311,0;2.2243,-4.9138,0;-4.6446,-.9831,0;1.094,-2.1494,0;3.0174,-1.3191,0;-3.7308,-.5769,0;.3891,-3.7349,0;4.0003,-1.5296,0;-5.354,.6004,0;4.3638,.1669,0;1.4151,-4.3176,0;-5.4567,-.3996,0;.1814,-1.7406,0;2.7127,-.3666,0;-3.6281,.4231,0;-4.4392,1.0167,0;3.3809,.3774,0;-.6315,-2.3319,0;4.6785,-.7877,0;-.5317,-3.3321,0;1.5994,-2.5773,0;-6.3687,-.8098,0;-1.9056,.241,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;-5.1474,2.5974,0;1.8142,1.8173,0;.8962,-.9944,0;2.3151,2.6828,0;.5008,1.5426,0;-2.7143,.8292,0;.7908,-1.9889,0;2.5133,-2.1713,0;-6.4695,-1.8047,0;-2.0108,-.7535,0;-7.18,-.2251,0;-4.337,2.0115,0;3.072,1.3285,0;-1.5441,-1.923,0;5.6563,-.9972,0;-1.3404,-3.9203,0;1.1506,-6.814,0;-.0636,-5.9344,0;2.5222,-6.2082,0;1.6592,-3.3461,0;.0938,-4.4381,0;2.6818,-4.7122,0;-4.6957,-1.4805,0;1.4984,-1.8553,0;2.6817,-1.6896,0;-3.326,-.8704,0;.4432,-4.232,0;4.1526,-2.0059,0;-5.7601,.8921,0;4.6978,.5389,0;-.4893,-.1031,0;-.5571,1.3845,0;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;-5.4403,2.1922,0;-4.8544,3.0026,0;-5.5526,2.8903,0;1.3815,2.0678,0;2.247,1.5668,0;1.3934,-1.0471,0;.399,-.9418,0;.5,2.0426,0;-2.6617,1.3265,0;.3339,-2.1919,0;-7.636,-.4302,0;

Duplicates CHEMBL5195734_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195734_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195734_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195734_p0.sdf

Formula	C₃₈H₃₇Cl₂F₂N₃O₅
MW	724.63
InChIKey	CHNAPUBHXDSXOI-UKOMHQSGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.58
logP	8.638
PSA	116.76
MR	193.122
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.6949
PM7_Total_Energy_ev	-8666.93048
PM7_Electronic_Energy_ev	-99723.69909
PM7_Dipole_Debye	2.54756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.072
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	612.62
PM7_COSMO_Volue_cubic_ang	834.03
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	9.072
PM7_Energy_Gap_ev	8.163
PM7_Global_Hardness_ev	4.0815
PM7_Global_Softness_ev	0.24500796275878967
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.020375
PM7_Electrophilicity_ev	3.050972712238148
OPENEYE_Name	4-[[(2~{R},3~{S},4~{S},5~{S})-4-(benzamidomethyl)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid
SMILES	c1ccc(cc1)C(=O)NCC2(C(C(NC2CC(C)(C)C)C(=O)Nc3ccc(cc3OC)C(=O)O)c4cccc(c4F)Cl)c5ccc(cc5F)Cl
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNC(=O)c1ccccc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C38H37Cl2F2N3O5/c1-37(2,3)19-30-38(25-15-14-23(39)18-27(25)41,20-43-34(46)21-9-6-5-7-10-21)31(24-11-8-12-26(40)32(24)42)33(45-30)35(47)44-28-16-13-22(36(48)49)17-29(28)50-4/h5-18,30-31,33,45H,19-20H2,1-4H3,(H,43,46)(H,44,47)(H,48,49)/f/h43-44,48H
InChI_3D	1S/C38H37Cl2F2N3O5/c1-37(2,3)19-30-38(25-15-14-23(39)18-27(25)41,20-43-34(46)21-9-6-5-7-10-21)31(24-11-8-12-26(40)32(24)42)33(45-30)35(47)44-28-16-13-22(36(48)49)17-29(28)50-4/h5-18,30-31,33,45H,19-20H2,1-4H3,(H,43,46)(H,44,47)(H,48,49)/t30-,31-,33+,38-/m0/s1
AuxInfo	1/1/N:32,33,34,35,1,2,3,4,5,6,8,11,7,12,9,10,13,14,36,37,15,16,23,17,18,24,21,19,20,30,28,22,29,25,27,26,38,31,49,50,47,48,41,40,39,42,44,43,45,46/E:(1,2,3)(6,7)(9,10)(48,49)/F:32,33,34,35,1,2,3,4,5,6,8,11,7,12,9,10,13,14,36,37,15,16,23,17,18,24,21,19,20,30,28,22,29,25,27,26,38,31,49,50,47,48,41,40,39,42,44,45,43,46/E:(1,2,3)(6,7)(9,10)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;;d7;s4;d9;;;d5s6;s7d13;s8;s9;s10;s13d19;s14d18;d17;s12d14;d11s22;s15;s16;;s17;s27s28;;s18s28s30;;;;;s30;s31;s32s33s34s36;s29s30;s19s27;s25s37;d25;d26;d27;s26;s20s35;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s39;s40;s41;s45;/rC:1.2033,-6.3168,0;.393,-5.7307,0;2.1184,-5.9134,0;1.202,-3.1436,0;.4989,-4.7311,0;2.2243,-4.9138,0;-4.6446,-.9831,0;1.094,-2.1494,0;3.0174,-1.3191,0;-3.7308,-.5769,0;.3891,-3.7349,0;4.0003,-1.5296,0;-5.354,.6004,0;4.3638,.1669,0;1.4151,-4.3176,0;-5.4567,-.3996,0;.1814,-1.7406,0;2.7127,-.3666,0;-3.6281,.4231,0;-4.4392,1.0167,0;3.3809,.3774,0;-.6315,-2.3319,0;4.6785,-.7877,0;-.5317,-3.3321,0;1.5994,-2.5773,0;-6.3687,-.8098,0;-1.9056,.241,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;-5.1474,2.5974,0;1.8142,1.8173,0;.8962,-.9944,0;2.3151,2.6828,0;.5008,1.5426,0;-2.7143,.8292,0;.7908,-1.9889,0;2.5133,-2.1713,0;-6.4695,-1.8047,0;-2.0108,-.7535,0;-7.18,-.2251,0;-4.337,2.0115,0;3.072,1.3285,0;-1.5441,-1.923,0;5.6563,-.9972,0;-1.3404,-3.9203,0;1.1506,-6.814,0;-.0636,-5.9344,0;2.5222,-6.2082,0;1.6592,-3.3461,0;.0938,-4.4381,0;2.6818,-4.7122,0;-4.6957,-1.4805,0;1.4984,-1.8553,0;2.6817,-1.6896,0;-3.326,-.8704,0;.4432,-4.232,0;4.1526,-2.0059,0;-5.7601,.8921,0;4.6978,.5389,0;-.4893,-.1031,0;-.5571,1.3845,0;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;-5.4403,2.1922,0;-4.8544,3.0026,0;-5.5526,2.8903,0;1.3815,2.0678,0;2.247,1.5668,0;1.3934,-1.0471,0;.399,-.9418,0;.5,2.0426,0;-2.6617,1.3265,0;.3339,-2.1919,0;-7.636,-.4302,0;
Duplicates	CHEMBL5195734_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195734_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195734_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195734_p0.sdf