CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198421_p7 (2541344)

Formula C₃₁H₃₄Cl₂F₂N₃O₃

MW 605.53

InChIKey BUJKRAMZMRLBTD-YBRNSUIZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.24

logP 6.2159

PSA 99.62

MR 163.942

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.16862

PM7_Total_Energy_ev -7164.86483

PM7_Electronic_Energy_ev -74619.85781

PM7_Dipole_Debye 54.33891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -5.372

PM7_COSMO_Area_square_ang 538.28

PM7_COSMO_Volue_cubic_ang 701.09

PM7_Electron_Affinity_ev 5.372

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 3.067

PM7_Global_Hardness_ev 1.5335

PM7_Global_Softness_ev 0.6521030322791

PM7_Chemical_Potential_ev -6.9055

PM7_Electronigativity_ev 6.9055

PM7_Back_Donation_Energy_ev -0.383375

PM7_Electrophilicity_ev 15.548069856537333

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-[(methylammonio)methyl]pyrrolidin-1-ium-2-carbonyl]amino]benzoate

SMILES c1cc(c(c(c1)Cl)F)C2C([NH2+]C(C2(c3ccc(cc3F)Cl)C[NH2+]C)CC(C)(C)C)C(=O)Nc4ccc(cc4)C(=O)[O-]

Canonical_SMILES C[NH2+]C[C@@]1([C@@H]([NH2+][C@H]([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1ccc(cc1)C(=O)O)CC(C)(C)C)c1ccc(cc1F)Cl

InChI 1/C31H33Cl2F2N3O3/c1-30(2,3)15-24-31(16-36-4,21-13-10-18(32)14-23(21)34)25(20-6-5-7-22(33)26(20)35)27(38-24)28(39)37-19-11-8-17(9-12-19)29(40)41/h5-14,24-25,27,36,38H,15-16H2,1-4H3,(H,37,39)(H,40,41)/p+1/fC31H34Cl2F2N3O3/h36-38H/q+1

InChI_3D 1S/C31H33Cl2F2N3O3/c1-30(2,3)15-24-31(16-36-4,21-13-10-18(32)14-23(21)34)25(20-6-5-7-22(33)26(20)35)27(38-24)28(39)37-19-11-8-17(9-12-19)29(40)41/h5-14,24-25,27,36,38H,15-16H2,1-4H3,(H,37,39)(H,40,41)/p+2/t24-,25-,27+,31-/m0/s1

AuxInfo 1/1/N:25,26,27,28,1,4,8,2,3,9,6,7,5,10,29,30,11,17,14,12,13,18,15,23,21,16,22,20,19,31,24,40,41,38,39,34,33,32,36,35,37/E:(1,2,3)(8,9)(11,12)(40,41)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-FFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s3;s1;d5;;s2d3;s4;s5;s6d7;s10d13;d12;s9d10;d8s16;s11;;s12;s20s21;;s13s21s23;;;;;s23;s24;s25s26s27s29;s22s23;s14s20;s28s30;d19;d20;s19;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s32;s33;s34;s32;s34;/rC:-3.0021,-1.5214,0;-2.6951,5.0725,0;-1.1938,5.9421,0;-2.0245,-1.3109,0;3.3809,.3774,0;-2.1913,4.2026,0;-.6899,5.0723,0;-3.6745,-.7742,0;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;-2.3848,.3864,0;4.6785,-.7877,0;-3.3692,.1835,0;-2.695,6.8031,0;-1.1837,2.4661,0;;-.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;-.2826,-2.6294,0;1.8142,1.8173,0;.8172,-1.7403,0;2.3151,2.6828,0;.5008,1.5426,0;-.6849,3.3328,0;-.1773,-1.6349,0;-3.695,6.8017,0;-2.1837,2.4647,0;-2.1963,7.6698,0;2.346,-2.0602,0;-2.0727,1.3364,0;5.6563,-.9972,0;-4.0381,.9268,0;-3.1561,-1.9971,0;-3.1951,5.0725,0;-.945,6.3758,0;-1.69,-1.6826,0;3.2264,.853,0;-2.4419,3.77,0;-.1899,5.0745,0;-4.1633,-.8794,0;4.6978,.5389,0;4.1526,-2.0059,0;.0518,-.4973,0;-.7634,.7487,0;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;.2146,-2.682,0;-.7798,-2.5767,0;-.3353,-3.1266,0;1.3815,2.0678,0;2.247,1.5668,0;.7645,-2.2375,0;1.3144,-1.7929,0;.1654,1.9134,0;-.1849,3.3335,0;-.1246,-1.1377,0;.835,1.9145,0;-.6745,-1.5823,0;

Duplicates CHEMBL5198421_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198421_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198421_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198421_p7.sdf

Formula	C₃₁H₃₄Cl₂F₂N₃O₃
MW	605.53
InChIKey	BUJKRAMZMRLBTD-YBRNSUIZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.24
logP	6.2159
PSA	99.62
MR	163.942
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.16862
PM7_Total_Energy_ev	-7164.86483
PM7_Electronic_Energy_ev	-74619.85781
PM7_Dipole_Debye	54.33891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-5.372
PM7_COSMO_Area_square_ang	538.28
PM7_COSMO_Volue_cubic_ang	701.09
PM7_Electron_Affinity_ev	5.372
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	3.067
PM7_Global_Hardness_ev	1.5335
PM7_Global_Softness_ev	0.6521030322791
PM7_Chemical_Potential_ev	-6.9055
PM7_Electronigativity_ev	6.9055
PM7_Back_Donation_Energy_ev	-0.383375
PM7_Electrophilicity_ev	15.548069856537333
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-[(methylammonio)methyl]pyrrolidin-1-ium-2-carbonyl]amino]benzoate
SMILES	c1cc(c(c(c1)Cl)F)C2C([NH2+]C(C2(c3ccc(cc3F)Cl)C[NH2+]C)CC(C)(C)C)C(=O)Nc4ccc(cc4)C(=O)[O-]
Canonical_SMILES	C[NH2+]C[C@@]1([C@@H]([NH2+][C@H]([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1ccc(cc1)C(=O)O)CC(C)(C)C)c1ccc(cc1F)Cl
InChI	1/C31H33Cl2F2N3O3/c1-30(2,3)15-24-31(16-36-4,21-13-10-18(32)14-23(21)34)25(20-6-5-7-22(33)26(20)35)27(38-24)28(39)37-19-11-8-17(9-12-19)29(40)41/h5-14,24-25,27,36,38H,15-16H2,1-4H3,(H,37,39)(H,40,41)/p+1/fC31H34Cl2F2N3O3/h36-38H/q+1
InChI_3D	1S/C31H33Cl2F2N3O3/c1-30(2,3)15-24-31(16-36-4,21-13-10-18(32)14-23(21)34)25(20-6-5-7-22(33)26(20)35)27(38-24)28(39)37-19-11-8-17(9-12-19)29(40)41/h5-14,24-25,27,36,38H,15-16H2,1-4H3,(H,37,39)(H,40,41)/p+2/t24-,25-,27+,31-/m0/s1
AuxInfo	1/1/N:25,26,27,28,1,4,8,2,3,9,6,7,5,10,29,30,11,17,14,12,13,18,15,23,21,16,22,20,19,31,24,40,41,38,39,34,33,32,36,35,37/E:(1,2,3)(8,9)(11,12)(40,41)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-FFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s3;s1;d5;;s2d3;s4;s5;s6d7;s10d13;d12;s9d10;d8s16;s11;;s12;s20s21;;s13s21s23;;;;;s23;s24;s25s26s27s29;s22s23;s14s20;s28s30;d19;d20;s19;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s32;s33;s34;s32;s34;/rC:-3.0021,-1.5214,0;-2.6951,5.0725,0;-1.1938,5.9421,0;-2.0245,-1.3109,0;3.3809,.3774,0;-2.1913,4.2026,0;-.6899,5.0723,0;-3.6745,-.7742,0;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;-2.3848,.3864,0;4.6785,-.7877,0;-3.3692,.1835,0;-2.695,6.8031,0;-1.1837,2.4661,0;;-.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;-.2826,-2.6294,0;1.8142,1.8173,0;.8172,-1.7403,0;2.3151,2.6828,0;.5008,1.5426,0;-.6849,3.3328,0;-.1773,-1.6349,0;-3.695,6.8017,0;-2.1837,2.4647,0;-2.1963,7.6698,0;2.346,-2.0602,0;-2.0727,1.3364,0;5.6563,-.9972,0;-4.0381,.9268,0;-3.1561,-1.9971,0;-3.1951,5.0725,0;-.945,6.3758,0;-1.69,-1.6826,0;3.2264,.853,0;-2.4419,3.77,0;-.1899,5.0745,0;-4.1633,-.8794,0;4.6978,.5389,0;4.1526,-2.0059,0;.0518,-.4973,0;-.7634,.7487,0;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;.2146,-2.682,0;-.7798,-2.5767,0;-.3353,-3.1266,0;1.3815,2.0678,0;2.247,1.5668,0;.7645,-2.2375,0;1.3144,-1.7929,0;.1654,1.9134,0;-.1849,3.3335,0;-.1246,-1.1377,0;.835,1.9145,0;-.6745,-1.5823,0;
Duplicates	CHEMBL5198421_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198421_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198421_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198421_p7.sdf