CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185988_p0 (2527806)

Formula C₃₇H₄₃Cl₂F₂N₃O₅

MW 718.67

InChIKey VWRABQZPIGPPKS-VILRJTNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 96

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.9

logP 8.2242

PSA 108.92

MR 191.219

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.26095

PM7_Total_Energy_ev -8625.08714

PM7_Electronic_Energy_ev -100155.0366

PM7_Dipole_Debye 3.94458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 614.65

PM7_COSMO_Volue_cubic_ang 845.35

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -4.9095

PM7_Electronigativity_ev 4.9095

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 2.9549086980507537

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-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid

SMILES c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNCC4CCOCC4)CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)O

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNCC1CCOCC1)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)/f/h43,46H

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)/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:30,31,32,33,1,3,6,2,7,4,5,21,22,23,24,8,9,35,34,36,27,10,17,11,12,18,15,13,14,28,25,16,26,20,19,37,29,48,49,46,47,40,39,38,42,44,41,45,43/E:(1,2,3)(12,13)(14,15)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;/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;3.8975,-4.6256,0;2.2141,-5.0456,0;4.1408,-5.6009,0;2.4574,-6.0209,0;;-.3065,.9518,0;2.9353,-4.3529,0;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;1.5204,-3.3231,0;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;3.422,-6.3035,0;-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;3.9487,-4.1282,0;4.3962,-4.5902,0;1.7571,-5.2486,0;1.9352,-4.6306,0;4.5971,-5.3966,0;4.4221,-6.0143,0;2.4033,-6.518,0;1.9586,-6.0549,0;.0518,-.4973,0;-.7634,.7487,0;3.154,-3.9033,0;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;1.8146,-2.9189,0;1.2262,-3.7274,0;1.3815,2.0678,0;2.247,1.5668,0;.32,-1.6876,0;1.3144,-1.7929,0;.5,2.0426,0;-.1849,3.3335,0;.2549,-2.9377,0;-2.4615,8.0923,0;

Duplicates CHEMBL5185988_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185988_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185988_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185988_p0.sdf

Formula	C₃₇H₄₃Cl₂F₂N₃O₅
MW	718.67
InChIKey	VWRABQZPIGPPKS-VILRJTNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	96
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.9
logP	8.2242
PSA	108.92
MR	191.219
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.26095
PM7_Total_Energy_ev	-8625.08714
PM7_Electronic_Energy_ev	-100155.0366
PM7_Dipole_Debye	3.94458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	614.65
PM7_COSMO_Volue_cubic_ang	845.35
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-4.9095
PM7_Electronigativity_ev	4.9095
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	2.9549086980507537
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-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid
SMILES	c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNCC4CCOCC4)CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)O
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNCC1CCOCC1)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)/f/h43,46H
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)/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:30,31,32,33,1,3,6,2,7,4,5,21,22,23,24,8,9,35,34,36,27,10,17,11,12,18,15,13,14,28,25,16,26,20,19,37,29,48,49,46,47,40,39,38,42,44,41,45,43/E:(1,2,3)(12,13)(14,15)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;/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;3.8975,-4.6256,0;2.2141,-5.0456,0;4.1408,-5.6009,0;2.4574,-6.0209,0;;-.3065,.9518,0;2.9353,-4.3529,0;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;1.5204,-3.3231,0;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;3.422,-6.3035,0;-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;3.9487,-4.1282,0;4.3962,-4.5902,0;1.7571,-5.2486,0;1.9352,-4.6306,0;4.5971,-5.3966,0;4.4221,-6.0143,0;2.4033,-6.518,0;1.9586,-6.0549,0;.0518,-.4973,0;-.7634,.7487,0;3.154,-3.9033,0;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;1.8146,-2.9189,0;1.2262,-3.7274,0;1.3815,2.0678,0;2.247,1.5668,0;.32,-1.6876,0;1.3144,-1.7929,0;.5,2.0426,0;-.1849,3.3335,0;.2549,-2.9377,0;-2.4615,8.0923,0;
Duplicates	CHEMBL5185988_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185988_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185988_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185988_p0.sdf