CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196353_p7 (2539131)

Formula C₃₆H₄₂Cl₂F₂N₃O₅

MW 705.65

InChIKey FUJXTBWSALIBRY-DFAAHSALNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 13

Unbranched_Chain 2

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 7.4

logP 6.7737

PSA 118.08

MR 188.633

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.24992

PM7_Total_Energy_ev -8477.8214

PM7_Electronic_Energy_ev -98491.63563

PM7_Dipole_Debye 51.3158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -4.909

PM7_COSMO_Area_square_ang 595.66

PM7_COSMO_Volue_cubic_ang 820.21

PM7_Electron_Affinity_ev 4.909

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 3.617

PM7_Global_Hardness_ev 1.8085

PM7_Global_Softness_ev 0.552944429084877

PM7_Chemical_Potential_ev -6.7175

PM7_Electronigativity_ev 6.7175

PM7_Back_Donation_Energy_ev -0.452125

PM7_Electrophilicity_ev 12.47575511473597

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-ylammonio)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+]C4CCOCC4)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+]C1CCOCC1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C36H41Cl2F2N3O5/c1-35(2,3)18-29-36(19-41-22-12-14-48-15-13-22,24-10-9-21(37)17-26(24)39)30(23-6-5-7-25(38)31(23)40)32(43-29)33(44)42-27-11-8-20(34(45)46)16-28(27)47-4/h5-11,16-17,22,29-30,32,41,43H,12-15,18-19H2,1-4H3,(H,42,44)(H,45,46)/p+1/fC36H42Cl2F2N3O5/h41-43H/q+1

InChI_3D 1S/C36H41Cl2F2N3O5/c1-35(2,3)18-29-36(19-41-22-12-14-48-15-13-22,24-10-9-21(37)17-26(24)39)30(23-6-5-7-25(38)31(23)40)32(43-29)33(44)42-27-11-8-20(34(45)46)16-28(27)47-4/h5-11,16-17,22,29-30,32,41,43H,12-15,18-19H2,1-4H3,(H,42,44)(H,45,46)/p+2/t29-,30-,32+,36-/m0/s1

AuxInfo 1/1/N:30,31,32,33,1,3,6,2,7,4,5,21,22,23,24,8,9,34,35,10,17,27,11,12,18,15,13,14,28,25,16,26,20,19,36,29,47,48,45,46,39,38,37,41,40,43,44,42/E:(1,2,3)(12,13)(14,15)(45,46)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;;;s21;s22;s11;s20s25;s21s22;;s12s25s28;;;;;s28;s29;s30s31s32s34;s26s28;s13s20;s27s35;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;s37;s38;s39;s37;s39;/rC:-3.3608,.1806,0;-3.0685,5.7081,0;-2.3813,.3825,0;3.0174,-1.3191,0;-2.5672,4.8427,0;-3.6744,-.7744,0;4.0003,-1.5296,0;-1.5696,6.5821,0;4.3638,.1669,0;-2.5748,6.5777,0;-1.7124,-.3609,0;2.7127,-.3666,0;-1.562,4.8471,0;-1.0581,5.7168,0;3.3809,.3774,0;-2.0261,-1.3159,0;4.6785,-.7877,0;-3.0087,-1.5275,0;-3.0799,7.4408,0;-1.1837,2.4661,0;.0849,-5.3717,0;1.525,-4.4041,0;.6456,-6.2061,0;2.0857,-5.2384,0;;-.3065,.9518,0;.5275,-4.475,0;1.3133,.9518,0;1.0015,0,0;3.1918,4.1974,0;3.5563,2.831,0;1.8253,3.8328,0;.4381,6.5894,0;2.1899,2.4664,0;.8172,-1.7403,0;2.6908,3.3319,0;.5008,1.5426,0;-.6849,3.3328,0;.7118,-2.7347,0;-4.0798,7.435,0;-2.1837,2.4647,0;1.6488,-6.1437,0;-2.5849,8.3097,0;-.0582,5.7212,0;3.072,1.3285,0;-1.3571,-2.0592,0;5.6563,-.9972,0;-3.3207,-2.4776,0;-3.6936,.5537,0;-3.5685,5.7059,0;-2.2253,.8575,0;2.6817,-1.6896,0;-2.816,4.409,0;-4.1641,-.8754,0;4.1526,-2.0059,0;-1.3228,7.0169,0;4.6978,.5389,0;-.3185,-5.0763,0;-.2757,-5.7181,0;1.982,-4.2011,0;1.404,-3.919,0;.188,-6.4077,0;.7638,-6.6919,0;2.4908,-5.5314,0;2.4453,-4.891,0;.0518,-.4973,0;-.7634,.7487,0;.0473,-4.3358,0;1.7697,.7476,0;2.759,4.4479,0;3.6245,3.9469,0;3.4422,4.6301,0;3.8068,3.2637,0;3.3059,2.3982,0;3.9891,2.5805,0;2.0758,4.2656,0;1.5749,3.4001,0;1.3926,4.0833,0;.0039,6.8375,0;.8722,6.3413,0;.6862,7.0235,0;1.7572,2.7169,0;2.6227,2.216,0;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 CHEMBL5196353_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196353_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196353_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196353_p7.sdf

Formula	C₃₆H₄₂Cl₂F₂N₃O₅
MW	705.65
InChIKey	FUJXTBWSALIBRY-DFAAHSALNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	13
Unbranched_Chain	2
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	7.4
logP	6.7737
PSA	118.08
MR	188.633
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.24992
PM7_Total_Energy_ev	-8477.8214
PM7_Electronic_Energy_ev	-98491.63563
PM7_Dipole_Debye	51.3158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-4.909
PM7_COSMO_Area_square_ang	595.66
PM7_COSMO_Volue_cubic_ang	820.21
PM7_Electron_Affinity_ev	4.909
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	3.617
PM7_Global_Hardness_ev	1.8085
PM7_Global_Softness_ev	0.552944429084877
PM7_Chemical_Potential_ev	-6.7175
PM7_Electronigativity_ev	6.7175
PM7_Back_Donation_Energy_ev	-0.452125
PM7_Electrophilicity_ev	12.47575511473597
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-ylammonio)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+]C4CCOCC4)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+]C1CCOCC1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C36H41Cl2F2N3O5/c1-35(2,3)18-29-36(19-41-22-12-14-48-15-13-22,24-10-9-21(37)17-26(24)39)30(23-6-5-7-25(38)31(23)40)32(43-29)33(44)42-27-11-8-20(34(45)46)16-28(27)47-4/h5-11,16-17,22,29-30,32,41,43H,12-15,18-19H2,1-4H3,(H,42,44)(H,45,46)/p+1/fC36H42Cl2F2N3O5/h41-43H/q+1
InChI_3D	1S/C36H41Cl2F2N3O5/c1-35(2,3)18-29-36(19-41-22-12-14-48-15-13-22,24-10-9-21(37)17-26(24)39)30(23-6-5-7-25(38)31(23)40)32(43-29)33(44)42-27-11-8-20(34(45)46)16-28(27)47-4/h5-11,16-17,22,29-30,32,41,43H,12-15,18-19H2,1-4H3,(H,42,44)(H,45,46)/p+2/t29-,30-,32+,36-/m0/s1
AuxInfo	1/1/N:30,31,32,33,1,3,6,2,7,4,5,21,22,23,24,8,9,34,35,10,17,27,11,12,18,15,13,14,28,25,16,26,20,19,36,29,47,48,45,46,39,38,37,41,40,43,44,42/E:(1,2,3)(12,13)(14,15)(45,46)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;;;s21;s22;s11;s20s25;s21s22;;s12s25s28;;;;;s28;s29;s30s31s32s34;s26s28;s13s20;s27s35;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;s37;s38;s39;s37;s39;/rC:-3.3608,.1806,0;-3.0685,5.7081,0;-2.3813,.3825,0;3.0174,-1.3191,0;-2.5672,4.8427,0;-3.6744,-.7744,0;4.0003,-1.5296,0;-1.5696,6.5821,0;4.3638,.1669,0;-2.5748,6.5777,0;-1.7124,-.3609,0;2.7127,-.3666,0;-1.562,4.8471,0;-1.0581,5.7168,0;3.3809,.3774,0;-2.0261,-1.3159,0;4.6785,-.7877,0;-3.0087,-1.5275,0;-3.0799,7.4408,0;-1.1837,2.4661,0;.0849,-5.3717,0;1.525,-4.4041,0;.6456,-6.2061,0;2.0857,-5.2384,0;;-.3065,.9518,0;.5275,-4.475,0;1.3133,.9518,0;1.0015,0,0;3.1918,4.1974,0;3.5563,2.831,0;1.8253,3.8328,0;.4381,6.5894,0;2.1899,2.4664,0;.8172,-1.7403,0;2.6908,3.3319,0;.5008,1.5426,0;-.6849,3.3328,0;.7118,-2.7347,0;-4.0798,7.435,0;-2.1837,2.4647,0;1.6488,-6.1437,0;-2.5849,8.3097,0;-.0582,5.7212,0;3.072,1.3285,0;-1.3571,-2.0592,0;5.6563,-.9972,0;-3.3207,-2.4776,0;-3.6936,.5537,0;-3.5685,5.7059,0;-2.2253,.8575,0;2.6817,-1.6896,0;-2.816,4.409,0;-4.1641,-.8754,0;4.1526,-2.0059,0;-1.3228,7.0169,0;4.6978,.5389,0;-.3185,-5.0763,0;-.2757,-5.7181,0;1.982,-4.2011,0;1.404,-3.919,0;.188,-6.4077,0;.7638,-6.6919,0;2.4908,-5.5314,0;2.4453,-4.891,0;.0518,-.4973,0;-.7634,.7487,0;.0473,-4.3358,0;1.7697,.7476,0;2.759,4.4479,0;3.6245,3.9469,0;3.4422,4.6301,0;3.8068,3.2637,0;3.3059,2.3982,0;3.9891,2.5805,0;2.0758,4.2656,0;1.5749,3.4001,0;1.3926,4.0833,0;.0039,6.8375,0;.8722,6.3413,0;.6862,7.0235,0;1.7572,2.7169,0;2.6227,2.216,0;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	CHEMBL5196353_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196353_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196353_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196353_p7.sdf