CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197590_p7 (2540471)

Formula C₃₆H₄₂Cl₂F₂N₃O₄

MW 689.65

InChIKey DJMRJWCBIVNQQJ-JGFWMTRINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.92

logP 6.8896

PSA 119.85

MR 187.025

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.90883

PM7_Total_Energy_ev -8183.22114

PM7_Electronic_Energy_ev -92999.02919

PM7_Dipole_Debye 50.17365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -4.95

PM7_COSMO_Area_square_ang 606.71

PM7_COSMO_Volue_cubic_ang 805.48

PM7_Electron_Affinity_ev 4.95

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 3.472

PM7_Global_Hardness_ev 1.736

PM7_Global_Softness_ev 0.576036866359447

PM7_Chemical_Potential_ev -6.686

PM7_Electronigativity_ev 6.686

PM7_Back_Donation_Energy_ev -0.434

PM7_Electrophilicity_ev 12.875171658986176

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-[[(4-hydroxycyclohexyl)ammonio]methyl]pyrrolidin-1-ium-2-carbonyl]amino]benzoate

SMILES c1cc(c(c(c1)Cl)F)C2C([NH2+]C(C2(c3ccc(cc3F)Cl)C[NH2+]C4CCC(CC4)O)CC(C)(C)C)C(=O)Nc5ccc(cc5)C(=O)[O-]

Canonical_SMILES O[C@@H]1CC[C@H](CC1)[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/C36H41Cl2F2N3O4/c1-35(2,3)18-29-36(26-16-9-21(37)17-28(26)39,19-41-22-12-14-24(44)15-13-22)30(25-5-4-6-27(38)31(25)40)32(43-29)33(45)42-23-10-7-20(8-11-23)34(46)47/h4-11,16-17,22,24,29-30,32,41,43-44H,12-15,18-19H2,1-3H3,(H,42,45)(H,46,47)/p+1/fC36H42Cl2F2N3O4/h41-43H/q+1

InChI_3D 1S/C36H41Cl2F2N3O4/c1-35(2,3)18-29-36(26-16-9-21(37)17-28(26)39,19-41-22-12-14-24(44)15-13-22)30(25-5-4-6-27(38)31(25)40)32(43-29)33(45)42-23-10-7-20(8-11-23)34(46)47/h4-11,16-17,22,24,29-30,32,41,43-44H,12-15,18-19H2,1-3H3,(H,42,45)(H,46,47)/p+2/t22-,24-,29-,30-,32+,36-/m0/s1

AuxInfo 1/1/N:31,32,33,1,4,8,2,3,9,6,7,21,22,23,24,5,10,34,35,11,17,27,14,28,12,13,18,15,29,25,16,26,20,19,36,30,46,47,44,45,39,38,37,43,41,40,42/E:(1,2,3)(7,8)(10,11)(12,13)(14,15)(46,47)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s3;s1;d5;;s2d3;s4;s5;s6d7;s10d13;d12;s9d10;d8s16;s11;;;;s21;s22;s12;s20s25;s21s22;s23s24;;s13s25s29;;;;s29;s30;s31s32s33s34;s26s29;s14s20;s27s35;d19;d20;s19;s28;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s37;s38;s39;s43;s37;s39;/rC:-3.3608,.1806,0;-2.6951,5.0725,0;-1.1938,5.9421,0;-2.3813,.3825,0;3.0174,-1.3191,0;-2.1913,4.2026,0;-.6899,5.0723,0;-3.6744,-.7744,0;4.0003,-1.5296,0;4.3638,.1669,0;-2.1938,5.9378,0;-1.7124,-.3609,0;2.7127,-.3666,0;-1.1861,4.1981,0;3.3809,.3774,0;-2.0261,-1.3159,0;4.6785,-.7877,0;-3.0087,-1.5275,0;-2.695,6.8031,0;-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;1.6488,-6.1437,0;1.3133,.9518,0;1.0015,0,0;3.1918,4.1974,0;3.5563,2.831,0;1.8253,3.8328,0;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;-3.695,6.8017,0;-2.1837,2.4647,0;-2.1963,7.6698,0;1.4593,-7.8834,0;3.072,1.3285,0;-1.3571,-2.0592,0;5.6563,-.9972,0;-3.3207,-2.4776,0;-3.6936,.5537,0;-3.1951,5.0725,0;-.945,6.3758,0;-2.2253,.8575,0;2.6817,-1.6896,0;-2.4419,3.77,0;-.1899,5.0745,0;-4.1641,-.8754,0;4.1526,-2.0059,0;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;2.1294,-6.2814,0;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;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;1.8627,-8.1788,0;.835,1.9145,0;1.2091,-2.7874,0;

Duplicates CHEMBL5197590_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197590_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197590_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197590_p7.sdf

Formula	C₃₆H₄₂Cl₂F₂N₃O₄
MW	689.65
InChIKey	DJMRJWCBIVNQQJ-JGFWMTRINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.92
logP	6.8896
PSA	119.85
MR	187.025
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.90883
PM7_Total_Energy_ev	-8183.22114
PM7_Electronic_Energy_ev	-92999.02919
PM7_Dipole_Debye	50.17365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-4.95
PM7_COSMO_Area_square_ang	606.71
PM7_COSMO_Volue_cubic_ang	805.48
PM7_Electron_Affinity_ev	4.95
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	3.472
PM7_Global_Hardness_ev	1.736
PM7_Global_Softness_ev	0.576036866359447
PM7_Chemical_Potential_ev	-6.686
PM7_Electronigativity_ev	6.686
PM7_Back_Donation_Energy_ev	-0.434
PM7_Electrophilicity_ev	12.875171658986176
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-[[(4-hydroxycyclohexyl)ammonio]methyl]pyrrolidin-1-ium-2-carbonyl]amino]benzoate
SMILES	c1cc(c(c(c1)Cl)F)C2C([NH2+]C(C2(c3ccc(cc3F)Cl)C[NH2+]C4CCC(CC4)O)CC(C)(C)C)C(=O)Nc5ccc(cc5)C(=O)[O-]
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)[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/C36H41Cl2F2N3O4/c1-35(2,3)18-29-36(26-16-9-21(37)17-28(26)39,19-41-22-12-14-24(44)15-13-22)30(25-5-4-6-27(38)31(25)40)32(43-29)33(45)42-23-10-7-20(8-11-23)34(46)47/h4-11,16-17,22,24,29-30,32,41,43-44H,12-15,18-19H2,1-3H3,(H,42,45)(H,46,47)/p+1/fC36H42Cl2F2N3O4/h41-43H/q+1
InChI_3D	1S/C36H41Cl2F2N3O4/c1-35(2,3)18-29-36(26-16-9-21(37)17-28(26)39,19-41-22-12-14-24(44)15-13-22)30(25-5-4-6-27(38)31(25)40)32(43-29)33(45)42-23-10-7-20(8-11-23)34(46)47/h4-11,16-17,22,24,29-30,32,41,43-44H,12-15,18-19H2,1-3H3,(H,42,45)(H,46,47)/p+2/t22-,24-,29-,30-,32+,36-/m0/s1
AuxInfo	1/1/N:31,32,33,1,4,8,2,3,9,6,7,21,22,23,24,5,10,34,35,11,17,27,14,28,12,13,18,15,29,25,16,26,20,19,36,30,46,47,44,45,39,38,37,43,41,40,42/E:(1,2,3)(7,8)(10,11)(12,13)(14,15)(46,47)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s3;s1;d5;;s2d3;s4;s5;s6d7;s10d13;d12;s9d10;d8s16;s11;;;;s21;s22;s12;s20s25;s21s22;s23s24;;s13s25s29;;;;s29;s30;s31s32s33s34;s26s29;s14s20;s27s35;d19;d20;s19;s28;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s37;s38;s39;s43;s37;s39;/rC:-3.3608,.1806,0;-2.6951,5.0725,0;-1.1938,5.9421,0;-2.3813,.3825,0;3.0174,-1.3191,0;-2.1913,4.2026,0;-.6899,5.0723,0;-3.6744,-.7744,0;4.0003,-1.5296,0;4.3638,.1669,0;-2.1938,5.9378,0;-1.7124,-.3609,0;2.7127,-.3666,0;-1.1861,4.1981,0;3.3809,.3774,0;-2.0261,-1.3159,0;4.6785,-.7877,0;-3.0087,-1.5275,0;-2.695,6.8031,0;-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;1.6488,-6.1437,0;1.3133,.9518,0;1.0015,0,0;3.1918,4.1974,0;3.5563,2.831,0;1.8253,3.8328,0;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;-3.695,6.8017,0;-2.1837,2.4647,0;-2.1963,7.6698,0;1.4593,-7.8834,0;3.072,1.3285,0;-1.3571,-2.0592,0;5.6563,-.9972,0;-3.3207,-2.4776,0;-3.6936,.5537,0;-3.1951,5.0725,0;-.945,6.3758,0;-2.2253,.8575,0;2.6817,-1.6896,0;-2.4419,3.77,0;-.1899,5.0745,0;-4.1641,-.8754,0;4.1526,-2.0059,0;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;2.1294,-6.2814,0;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;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;1.8627,-8.1788,0;.835,1.9145,0;1.2091,-2.7874,0;
Duplicates	CHEMBL5197590_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197590_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197590_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197590_p7.sdf