CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199459_p7 (2542424)

Formula C₃₃H₃₈Cl₂F₂N₃O₄

MW 649.59

InChIKey IHTLUCFWZSRECR-NUUGHVHDNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.49

logP 6.6146

PSA 108.85

MR 175.241

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.45566

PM7_Total_Energy_ev -7760.13737

PM7_Electronic_Energy_ev -85208.53225

PM7_Dipole_Debye 53.3644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -5.053

PM7_COSMO_Area_square_ang 569.84

PM7_COSMO_Volue_cubic_ang 754.22

PM7_Electron_Affinity_ev 5.053

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 3.482

PM7_Global_Hardness_ev 1.741

PM7_Global_Softness_ev 0.5743825387708213

PM7_Chemical_Potential_ev -6.794

PM7_Electronigativity_ev 6.794

PM7_Back_Donation_Energy_ev -0.43525

PM7_Electrophilicity_ev 13.256299827685238

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-[(ethylammonio)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+]CC)CC(C)(C)C)C(=O)Nc4ccc(cc4OC)C(=O)[O-]

Canonical_SMILES CC[NH2+]C[C@@]1([C@@H]([NH2+][C@H]([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1ccc(cc1OC)C(=O)O)CC(C)(C)C)c1ccc(cc1F)Cl

InChI 1/C33H37Cl2F2N3O4/c1-6-38-17-33(21-12-11-19(34)15-23(21)36)26(16-32(2,3)4)40-29(27(33)20-8-7-9-22(35)28(20)37)30(41)39-24-13-10-18(31(42)43)14-25(24)44-5/h7-15,26-27,29,38,40H,6,16-17H2,1-5H3,(H,39,41)(H,42,43)/p+1/fC33H38Cl2F2N3O4/h38-40H/q+1

InChI_3D 1S/C33H37Cl2F2N3O4/c1-6-38-17-33(21-12-11-19(34)15-23(21)36)26(16-32(2,3)4)40-29(27(33)20-8-7-9-22(35)28(20)37)30(41)39-24-13-10-18(31(42)43)14-25(24)44-5/h7-15,26-27,29,38,40H,6,16-17H2,1-5H3,(H,39,41)(H,42,43)/p+2/t26-,27-,29+,33-/m0/s1

AuxInfo 1/1/N:25,26,27,28,29,32,1,3,6,2,7,4,5,8,9,30,31,10,17,11,12,18,15,13,14,23,21,16,22,20,19,33,24,43,44,41,42,36,35,34,38,37,39,40/E:(2,3,4)(42,43)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;s11;s20s21;;s12s21s23;;;;;;s23;s24;s25;s26s27s28s30;s22s23;s13s20;s31s32;d19;d20;s19;s14s29;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s34;s35;s36;s34;s36;/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;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.5012,-4.7236,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;.814,5.9404,0;1.8142,1.8173,0;.8172,-1.7403,0;.6065,-3.7291,0;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;-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;.0518,-.4973,0;-.7634,.7487,0;1.7697,.7476,0;.004,-4.6709,0;.9984,-4.7762,0;.4485,-5.2208,0;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;1.3815,2.0678,0;2.247,1.5668,0;.32,-1.6876,0;1.3144,-1.7929,0;1.1037,-3.7818,0;.1093,-3.6765,0;.1654,1.9134,0;-.1849,3.3335,0;.2146,-2.682,0;.835,1.9145,0;1.2091,-2.7874,0;

Duplicates CHEMBL5199459_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199459_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199459_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199459_p7.sdf

Formula	C₃₃H₃₈Cl₂F₂N₃O₄
MW	649.59
InChIKey	IHTLUCFWZSRECR-NUUGHVHDNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.49
logP	6.6146
PSA	108.85
MR	175.241
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.45566
PM7_Total_Energy_ev	-7760.13737
PM7_Electronic_Energy_ev	-85208.53225
PM7_Dipole_Debye	53.3644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-5.053
PM7_COSMO_Area_square_ang	569.84
PM7_COSMO_Volue_cubic_ang	754.22
PM7_Electron_Affinity_ev	5.053
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	3.482
PM7_Global_Hardness_ev	1.741
PM7_Global_Softness_ev	0.5743825387708213
PM7_Chemical_Potential_ev	-6.794
PM7_Electronigativity_ev	6.794
PM7_Back_Donation_Energy_ev	-0.43525
PM7_Electrophilicity_ev	13.256299827685238
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-[(ethylammonio)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+]CC)CC(C)(C)C)C(=O)Nc4ccc(cc4OC)C(=O)[O-]
Canonical_SMILES	CC[NH2+]C[C@@]1([C@@H]([NH2+][C@H]([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1ccc(cc1OC)C(=O)O)CC(C)(C)C)c1ccc(cc1F)Cl
InChI	1/C33H37Cl2F2N3O4/c1-6-38-17-33(21-12-11-19(34)15-23(21)36)26(16-32(2,3)4)40-29(27(33)20-8-7-9-22(35)28(20)37)30(41)39-24-13-10-18(31(42)43)14-25(24)44-5/h7-15,26-27,29,38,40H,6,16-17H2,1-5H3,(H,39,41)(H,42,43)/p+1/fC33H38Cl2F2N3O4/h38-40H/q+1
InChI_3D	1S/C33H37Cl2F2N3O4/c1-6-38-17-33(21-12-11-19(34)15-23(21)36)26(16-32(2,3)4)40-29(27(33)20-8-7-9-22(35)28(20)37)30(41)39-24-13-10-18(31(42)43)14-25(24)44-5/h7-15,26-27,29,38,40H,6,16-17H2,1-5H3,(H,39,41)(H,42,43)/p+2/t26-,27-,29+,33-/m0/s1
AuxInfo	1/1/N:25,26,27,28,29,32,1,3,6,2,7,4,5,8,9,30,31,10,17,11,12,18,15,13,14,23,21,16,22,20,19,33,24,43,44,41,42,36,35,34,38,37,39,40/E:(2,3,4)(42,43)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-OFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;s11;s20s21;;s12s21s23;;;;;;s23;s24;s25;s26s27s28s30;s22s23;s13s20;s31s32;d19;d20;s19;s14s29;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s34;s35;s36;s34;s36;/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;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.5012,-4.7236,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;.814,5.9404,0;1.8142,1.8173,0;.8172,-1.7403,0;.6065,-3.7291,0;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;-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;.0518,-.4973,0;-.7634,.7487,0;1.7697,.7476,0;.004,-4.6709,0;.9984,-4.7762,0;.4485,-5.2208,0;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;1.3815,2.0678,0;2.247,1.5668,0;.32,-1.6876,0;1.3144,-1.7929,0;1.1037,-3.7818,0;.1093,-3.6765,0;.1654,1.9134,0;-.1849,3.3335,0;.2146,-2.682,0;.835,1.9145,0;1.2091,-2.7874,0;
Duplicates	CHEMBL5199459_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199459_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199459_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199459_p7.sdf