CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185334_p7 (2527113)

Formula C₃₉H₃₉Cl₂F₂N₃O₆

MW 754.66

InChIKey NIIUFEVRFCDQDO-VYIVNRNYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.5

logP 7.4931

PSA 146.15

MR 201.88

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.06208

PM7_Total_Energy_ev -9106.22884

PM7_Electronic_Energy_ev -111136.49252

PM7_Dipole_Debye 44.57441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.849

PM7_LUMO_Energy_ev -2.653

PM7_COSMO_Area_square_ang 606.62

PM7_COSMO_Volue_cubic_ang 861.93

PM7_Electron_Affinity_ev 2.653

PM7_Ionization_Energy_ev 6.849

PM7_Energy_Gap_ev 4.196

PM7_Global_Hardness_ev 2.098

PM7_Global_Softness_ev 0.47664442326024786

PM7_Chemical_Potential_ev -4.751

PM7_Electronigativity_ev 4.751

PM7_Back_Donation_Energy_ev -0.5245

PM7_Electrophilicity_ev 5.379409199237369

OPENEYE_Name 4-[[(2~{R},3~{S},4~{S},5~{S})-4-[[(4-carboxylatophenyl)methylammonio]methyl]-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-5-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-carbonyl]amino]-3-methoxy-benzoate

SMILES c1cc(c(c(c1)Cl)F)C2C([NH2+]C(C2(c3ccc(cc3F)Cl)C[NH2+]Cc4ccc(cc4)C(=O)[O-])CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)[O-]

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1[NH2+][C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C[NH2+]Cc1ccc(cc1)C(=O)O)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C39H39Cl2F2N3O6/c1-38(2,3)18-31-39(26-14-13-24(40)17-28(26)42,20-44-19-21-8-10-22(11-9-21)36(48)49)32(25-6-5-7-27(41)33(25)43)34(46-31)35(47)45-29-15-12-23(37(50)51)16-30(29)52-4/h5-17,31-32,34,44,46H,18-20H2,1-4H3,(H,45,47)(H,48,49)(H,50,51)/f/h44-46H

InChI_3D 1S/C39H39Cl2F2N3O6/c1-38(2,3)18-31-39(26-14-13-24(40)17-28(26)42,20-44-19-21-8-10-22(11-9-21)36(48)49)32(25-6-5-7-27(41)33(25)43)34(46-31)35(47)45-29-15-12-23(37(50)51)16-30(29)52-4/h5-17,31-32,34,44,46H,18-20H2,1-4H3,(H,45,47)(H,48,49)(H,50,51)/p+2/t31-,32-,34+,39-/m0/s1

AuxInfo 1/1/N:32,33,34,35,1,5,10,7,8,2,3,4,11,6,9,12,13,37,36,38,18,14,15,23,16,17,24,21,19,20,30,28,22,29,27,25,26,39,31,51,52,49,50,42,41,40,45,43,46,44,47,48/E:(1,2,3)(8,9)(10,11)(48,49)(50,51)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOOO-O-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d2;s3;d4;s1;d6;;;s2d3;s4d12;s5;s6;s7d8;s9;s12d19;s13d17;d16;s11d13;d10s22;s14;s15;;s16;s27s28;;s17s28s30;;;;;s18;s30;s31;s32s33s34s37;s29s30;s19s27;s36s38;d25;d26;d27;s25;s26;s20s35;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s40;s41;s42;s40;s42;/rC:-3.3608,.1806,0;-.5208,-6.1367,0;1.2045,-6.3194,0;-2.6926,5.0591,0;-2.3813,.3825,0;3.3809,.3774,0;-.415,-5.1371,0;1.3104,-5.3198,0;-2.1913,4.1938,0;-3.6744,-.7744,0;4.3638,.1669,0;-1.1937,5.9331,0;4.0003,-1.5296,0;.2894,-6.7228,0;-2.1989,5.9287,0;-1.7124,-.3609,0;2.7127,-.3666,0;.5012,-4.7236,0;-1.1861,4.1981,0;-.6822,5.0679,0;3.0174,-1.3191,0;-2.0261,-1.3159,0;4.6785,-.7877,0;-3.0087,-1.5275,0;.1841,-7.7172,0;-2.7039,6.7918,0;-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;.814,5.9404,0;.6065,-3.7291,0;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;-.7298,-8.1232,0;-3.7039,6.786,0;-2.1837,2.4647,0;.9926,-8.3057,0;-2.209,7.6608,0;.3178,5.0722,0;2.346,-2.0602,0;-1.3571,-2.0592,0;5.6563,-.9972,0;-3.3207,-2.4776,0;-3.6936,.5537,0;-.9775,-6.3404,0;1.6084,-6.6142,0;-3.1926,5.0569,0;-2.2253,.8575,0;3.2264,.853,0;-.8201,-4.8441,0;1.7679,-5.1182,0;-2.44,3.76,0;-4.1641,-.8754,0;4.6978,.5389,0;-.9469,6.368,0;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;.3799,6.1885,0;1.2481,5.6923,0;1.0621,6.3745,0;.1093,-3.6765,0;1.1037,-3.7818,0;1.3815,2.0678,0;2.247,1.5668,0;1.3144,-1.7929,0;.32,-1.6876,0;.1654,1.9134,0;-.1849,3.3335,0;.2146,-2.682,0;.835,1.9145,0;1.2091,-2.7874,0;

Duplicates CHEMBL5185334_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185334_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185334_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185334_p7.sdf

Formula	C₃₉H₃₉Cl₂F₂N₃O₆
MW	754.66
InChIKey	NIIUFEVRFCDQDO-VYIVNRNYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.5
logP	7.4931
PSA	146.15
MR	201.88
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.06208
PM7_Total_Energy_ev	-9106.22884
PM7_Electronic_Energy_ev	-111136.49252
PM7_Dipole_Debye	44.57441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.849
PM7_LUMO_Energy_ev	-2.653
PM7_COSMO_Area_square_ang	606.62
PM7_COSMO_Volue_cubic_ang	861.93
PM7_Electron_Affinity_ev	2.653
PM7_Ionization_Energy_ev	6.849
PM7_Energy_Gap_ev	4.196
PM7_Global_Hardness_ev	2.098
PM7_Global_Softness_ev	0.47664442326024786
PM7_Chemical_Potential_ev	-4.751
PM7_Electronigativity_ev	4.751
PM7_Back_Donation_Energy_ev	-0.5245
PM7_Electrophilicity_ev	5.379409199237369
OPENEYE_Name	4-[[(2~{R},3~{S},4~{S},5~{S})-4-[[(4-carboxylatophenyl)methylammonio]methyl]-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-5-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-carbonyl]amino]-3-methoxy-benzoate
SMILES	c1cc(c(c(c1)Cl)F)C2C([NH2+]C(C2(c3ccc(cc3F)Cl)C[NH2+]Cc4ccc(cc4)C(=O)[O-])CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)[O-]
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1[NH2+][C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C[NH2+]Cc1ccc(cc1)C(=O)O)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C39H39Cl2F2N3O6/c1-38(2,3)18-31-39(26-14-13-24(40)17-28(26)42,20-44-19-21-8-10-22(11-9-21)36(48)49)32(25-6-5-7-27(41)33(25)43)34(46-31)35(47)45-29-15-12-23(37(50)51)16-30(29)52-4/h5-17,31-32,34,44,46H,18-20H2,1-4H3,(H,45,47)(H,48,49)(H,50,51)/f/h44-46H
InChI_3D	1S/C39H39Cl2F2N3O6/c1-38(2,3)18-31-39(26-14-13-24(40)17-28(26)42,20-44-19-21-8-10-22(11-9-21)36(48)49)32(25-6-5-7-27(41)33(25)43)34(46-31)35(47)45-29-15-12-23(37(50)51)16-30(29)52-4/h5-17,31-32,34,44,46H,18-20H2,1-4H3,(H,45,47)(H,48,49)(H,50,51)/p+2/t31-,32-,34+,39-/m0/s1
AuxInfo	1/1/N:32,33,34,35,1,5,10,7,8,2,3,4,11,6,9,12,13,37,36,38,18,14,15,23,16,17,24,21,19,20,30,28,22,29,27,25,26,39,31,51,52,49,50,42,41,40,45,43,46,44,47,48/E:(1,2,3)(8,9)(10,11)(48,49)(50,51)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOOO-O-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d2;s3;d4;s1;d6;;;s2d3;s4d12;s5;s6;s7d8;s9;s12d19;s13d17;d16;s11d13;d10s22;s14;s15;;s16;s27s28;;s17s28s30;;;;;s18;s30;s31;s32s33s34s37;s29s30;s19s27;s36s38;d25;d26;d27;s25;s26;s20s35;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s40;s41;s42;s40;s42;/rC:-3.3608,.1806,0;-.5208,-6.1367,0;1.2045,-6.3194,0;-2.6926,5.0591,0;-2.3813,.3825,0;3.3809,.3774,0;-.415,-5.1371,0;1.3104,-5.3198,0;-2.1913,4.1938,0;-3.6744,-.7744,0;4.3638,.1669,0;-1.1937,5.9331,0;4.0003,-1.5296,0;.2894,-6.7228,0;-2.1989,5.9287,0;-1.7124,-.3609,0;2.7127,-.3666,0;.5012,-4.7236,0;-1.1861,4.1981,0;-.6822,5.0679,0;3.0174,-1.3191,0;-2.0261,-1.3159,0;4.6785,-.7877,0;-3.0087,-1.5275,0;.1841,-7.7172,0;-2.7039,6.7918,0;-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;.814,5.9404,0;.6065,-3.7291,0;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;-.7298,-8.1232,0;-3.7039,6.786,0;-2.1837,2.4647,0;.9926,-8.3057,0;-2.209,7.6608,0;.3178,5.0722,0;2.346,-2.0602,0;-1.3571,-2.0592,0;5.6563,-.9972,0;-3.3207,-2.4776,0;-3.6936,.5537,0;-.9775,-6.3404,0;1.6084,-6.6142,0;-3.1926,5.0569,0;-2.2253,.8575,0;3.2264,.853,0;-.8201,-4.8441,0;1.7679,-5.1182,0;-2.44,3.76,0;-4.1641,-.8754,0;4.6978,.5389,0;-.9469,6.368,0;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;.3799,6.1885,0;1.2481,5.6923,0;1.0621,6.3745,0;.1093,-3.6765,0;1.1037,-3.7818,0;1.3815,2.0678,0;2.247,1.5668,0;1.3144,-1.7929,0;.32,-1.6876,0;.1654,1.9134,0;-.1849,3.3335,0;.2146,-2.682,0;.835,1.9145,0;1.2091,-2.7874,0;
Duplicates	CHEMBL5185334_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185334_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185334_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185334_p7.sdf