CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185988_p7 (2527807)

Formula C₃₇H₄₄Cl₂F₂N₃O₅

MW 719.68

InChIKey VWRABQZPIGPPKS-XUFYMHKFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 94

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.61

logP 7.0213

PSA 118.08

MR 193.44

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.83625

PM7_Total_Energy_ev -8627.77053

PM7_Electronic_Energy_ev -100540.16862

PM7_Dipole_Debye 50.22606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -4.94

PM7_COSMO_Area_square_ang 623.82

PM7_COSMO_Volue_cubic_ang 836.33

PM7_Electron_Affinity_ev 4.94

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 3.589

PM7_Global_Hardness_ev 1.7945

PM7_Global_Softness_ev 0.5572582892170521

PM7_Chemical_Potential_ev -6.7345

PM7_Electronigativity_ev 6.7345

PM7_Back_Donation_Energy_ev -0.448625

PM7_Electrophilicity_ev 12.636804193368626

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-[(tetrahydropyran-4-ylmethylammonio)methyl]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+]CC4CCOCC4)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+]CC1CCOCC1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C37H43Cl2F2N3O5/c1-36(2,3)18-30-37(25-10-9-23(38)17-27(25)40,20-42-19-21-12-14-49-15-13-21)31(24-6-5-7-26(39)32(24)41)33(44-30)34(45)43-28-11-8-22(35(46)47)16-29(28)48-4/h5-11,16-17,21,30-31,33,42,44H,12-15,18-20H2,1-4H3,(H,43,45)(H,46,47)/p+1/fC37H44Cl2F2N3O5/h42-44H/q+1

InChI_3D 1S/C37H43Cl2F2N3O5/c1-36(2,3)18-30-37(25-10-9-23(38)17-27(25)40,20-42-19-21-12-14-49-15-13-21)31(24-6-5-7-26(39)32(24)41)33(44-30)34(45)43-28-11-8-22(35(46)47)16-29(28)48-4/h5-11,16-17,21,30-31,33,42,44H,12-15,18-20H2,1-4H3,(H,43,45)(H,46,47)/p+2/t30-,31-,33+,37-/m0/s1

AuxInfo 1/1/N:30,31,32,33,1,3,6,2,7,4,5,21,22,23,24,8,9,35,34,36,27,10,17,11,12,18,15,13,14,28,25,16,26,20,19,37,29,48,49,46,47,40,39,38,42,41,44,45,43/E:(1,2,3)(12,13)(14,15)(46,47)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;;;s21;s22;s11;s20s25;s21s22;;s12s25s28;;;;;s27;s28;s29;s30s31s32s35;s26s28;s13s20;s34s36;d19;d20;s23s24;s19;s14s33;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s38;s39;s40;s38;s40;/rC:-3.3608,.1806,0;-2.6926,5.0591,0;-2.3813,.3825,0;3.3809,.3774,0;-2.1913,4.1938,0;-3.6744,-.7744,0;4.3638,.1669,0;-1.1937,5.9331,0;4.0003,-1.5296,0;-2.1989,5.9287,0;-1.7124,-.3609,0;2.7127,-.3666,0;-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;-2.7039,6.7918,0;-1.1837,2.4661,0;-.0204,-6.3662,0;1.4197,-5.3985,0;.5402,-7.2005,0;1.9803,-6.2329,0;;-.3065,.9518,0;.4222,-5.4694,0;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;-3.7039,6.786,0;-2.1837,2.4647,0;1.5434,-7.1381,0;-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;-3.1926,5.0569,0;-2.2253,.8575,0;3.2264,.853,0;-2.44,3.76,0;-4.1641,-.8754,0;4.6978,.5389,0;-.9469,6.368,0;4.1526,-2.0059,0;-.4238,-6.0708,0;-.381,-6.7125,0;1.8766,-5.1955,0;1.2987,-4.9134,0;.0827,-7.4022,0;.6584,-7.6863,0;2.3855,-6.5259,0;2.3399,-5.8855,0;.0518,-.4973,0;-.7634,.7487,0;-.0581,-5.3303,0;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 CHEMBL5185988_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185988_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185988_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185988_p7.sdf

Formula	C₃₇H₄₄Cl₂F₂N₃O₅
MW	719.68
InChIKey	VWRABQZPIGPPKS-XUFYMHKFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	94
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.61
logP	7.0213
PSA	118.08
MR	193.44
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.83625
PM7_Total_Energy_ev	-8627.77053
PM7_Electronic_Energy_ev	-100540.16862
PM7_Dipole_Debye	50.22606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-4.94
PM7_COSMO_Area_square_ang	623.82
PM7_COSMO_Volue_cubic_ang	836.33
PM7_Electron_Affinity_ev	4.94
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	3.589
PM7_Global_Hardness_ev	1.7945
PM7_Global_Softness_ev	0.5572582892170521
PM7_Chemical_Potential_ev	-6.7345
PM7_Electronigativity_ev	6.7345
PM7_Back_Donation_Energy_ev	-0.448625
PM7_Electrophilicity_ev	12.636804193368626
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-[(tetrahydropyran-4-ylmethylammonio)methyl]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+]CC4CCOCC4)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+]CC1CCOCC1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C37H43Cl2F2N3O5/c1-36(2,3)18-30-37(25-10-9-23(38)17-27(25)40,20-42-19-21-12-14-49-15-13-21)31(24-6-5-7-26(39)32(24)41)33(44-30)34(45)43-28-11-8-22(35(46)47)16-29(28)48-4/h5-11,16-17,21,30-31,33,42,44H,12-15,18-20H2,1-4H3,(H,43,45)(H,46,47)/p+1/fC37H44Cl2F2N3O5/h42-44H/q+1
InChI_3D	1S/C37H43Cl2F2N3O5/c1-36(2,3)18-30-37(25-10-9-23(38)17-27(25)40,20-42-19-21-12-14-49-15-13-21)31(24-6-5-7-26(39)32(24)41)33(44-30)34(45)43-28-11-8-22(35(46)47)16-29(28)48-4/h5-11,16-17,21,30-31,33,42,44H,12-15,18-20H2,1-4H3,(H,43,45)(H,46,47)/p+2/t30-,31-,33+,37-/m0/s1
AuxInfo	1/1/N:30,31,32,33,1,3,6,2,7,4,5,21,22,23,24,8,9,35,34,36,27,10,17,11,12,18,15,13,14,28,25,16,26,20,19,37,29,48,49,46,47,40,39,38,42,41,44,45,43/E:(1,2,3)(12,13)(14,15)(46,47)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;;;s21;s22;s11;s20s25;s21s22;;s12s25s28;;;;;s27;s28;s29;s30s31s32s35;s26s28;s13s20;s34s36;d19;d20;s23s24;s19;s14s33;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s38;s39;s40;s38;s40;/rC:-3.3608,.1806,0;-2.6926,5.0591,0;-2.3813,.3825,0;3.3809,.3774,0;-2.1913,4.1938,0;-3.6744,-.7744,0;4.3638,.1669,0;-1.1937,5.9331,0;4.0003,-1.5296,0;-2.1989,5.9287,0;-1.7124,-.3609,0;2.7127,-.3666,0;-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;-2.7039,6.7918,0;-1.1837,2.4661,0;-.0204,-6.3662,0;1.4197,-5.3985,0;.5402,-7.2005,0;1.9803,-6.2329,0;;-.3065,.9518,0;.4222,-5.4694,0;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;-3.7039,6.786,0;-2.1837,2.4647,0;1.5434,-7.1381,0;-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;-3.1926,5.0569,0;-2.2253,.8575,0;3.2264,.853,0;-2.44,3.76,0;-4.1641,-.8754,0;4.6978,.5389,0;-.9469,6.368,0;4.1526,-2.0059,0;-.4238,-6.0708,0;-.381,-6.7125,0;1.8766,-5.1955,0;1.2987,-4.9134,0;.0827,-7.4022,0;.6584,-7.6863,0;2.3855,-6.5259,0;2.3399,-5.8855,0;.0518,-.4973,0;-.7634,.7487,0;-.0581,-5.3303,0;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	CHEMBL5185988_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185988_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185988_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185988_p7.sdf