CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191798_p0 (2534134)

Formula C₃₈H₃₉Cl₂F₂N₃O₅

MW 726.65

InChIKey BOFDYYYDRTUPTP-RHTNHLNHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.53

logP 8.7034

PSA 119.92

MR 194.723

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.20961

PM7_Total_Energy_ev -8693.49122

PM7_Electronic_Energy_ev -100556.67329

PM7_Dipole_Debye 5.34915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 614.09

PM7_COSMO_Volue_cubic_ang 849.31

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 2.8778710429447854

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-[[(2-hydroxyphenyl)methylamino]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid

SMILES c1ccc(c(c1)CNCC2(C(C(NC2CC(C)(C)C)C(=O)Nc3ccc(cc3OC)C(=O)O)c4cccc(c4F)Cl)c5ccc(cc5F)Cl)O

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNCc1ccccc1O)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C38H39Cl2F2N3O5/c1-37(2,3)18-31-38(25-14-13-23(39)17-27(25)41,20-43-19-22-8-5-6-11-29(22)46)32(24-9-7-10-26(40)33(24)42)34(45-31)35(47)44-28-15-12-21(36(48)49)16-30(28)50-4/h5-17,31-32,34,43,45-46H,18-20H2,1-4H3,(H,44,47)(H,48,49)/f/h44,48H

InChI_3D 1S/C38H39Cl2F2N3O5/c1-37(2,3)18-31-38(25-14-13-23(39)17-27(25)41,20-43-19-22-8-5-6-11-29(22)46)32(24-9-7-10-26(40)33(24)42)34(45-31)35(47)44-28-15-12-21(36(48)49)16-30(28)50-4/h5-17,31-32,34,43,45-46H,18-20H2,1-4H3,(H,44,47)(H,48,49)/t31-,32-,34+,38-/m0/s1

AuxInfo 1/1/N:31,32,33,34,1,2,3,7,5,10,9,4,11,6,8,12,13,36,35,37,14,17,23,15,16,24,21,18,19,20,29,27,22,28,26,25,38,30,49,50,47,48,41,40,39,44,43,42,45,46/E:(1,2,3)(48,49)/F:31,32,33,34,1,2,3,7,5,10,9,4,11,6,8,12,13,36,35,37,14,17,23,15,16,24,21,18,19,20,29,27,22,28,26,25,38,30,49,50,47,48,41,40,39,44,43,45,42,46/E:(1,2,3)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1;d4;s2;s3;d6;;;s4d12;s5;s6;d7;s8;d9s17;s12d18;s13d16;d15;s11d13;d10s22;s14;;s15;s26s27;;s16s27s29;;;;;s17;s29;s30;s31s32s33s36;s28s29;s18s26;s35s37;d25;d26;s19;s25;s20s34;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s39;s40;s41;s44;s45;/rC:4.0549,-4.0892,0;3.9554,-5.0842,0;-3.3608,.1806,0;-2.6926,5.0591,0;-2.3813,.3825,0;3.3809,.3774,0;3.2463,-3.5008,0;-2.1913,4.1938,0;3.038,-5.4951,0;-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;2.3289,-3.9116,0;-1.1861,4.1981,0;2.2201,-4.9108,0;-.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;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;1.3074,-5.3195,0;-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;4.5113,-3.8848,0;4.361,-5.3767,0;-3.6936,.5537,0;-3.1926,5.0569,0;-2.2253,.8575,0;3.2264,.853,0;3.2983,-3.0035,0;-2.44,3.76,0;2.9883,-5.9926,0;-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;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;1.2562,-5.8169,0;-2.4615,8.0923,0;

Duplicates CHEMBL5191798_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191798_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191798_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191798_p0.sdf

Formula	C₃₈H₃₉Cl₂F₂N₃O₅
MW	726.65
InChIKey	BOFDYYYDRTUPTP-RHTNHLNHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.53
logP	8.7034
PSA	119.92
MR	194.723
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.20961
PM7_Total_Energy_ev	-8693.49122
PM7_Electronic_Energy_ev	-100556.67329
PM7_Dipole_Debye	5.34915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	614.09
PM7_COSMO_Volue_cubic_ang	849.31
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	2.8778710429447854
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-[[(2-hydroxyphenyl)methylamino]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid
SMILES	c1ccc(c(c1)CNCC2(C(C(NC2CC(C)(C)C)C(=O)Nc3ccc(cc3OC)C(=O)O)c4cccc(c4F)Cl)c5ccc(cc5F)Cl)O
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNCc1ccccc1O)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C38H39Cl2F2N3O5/c1-37(2,3)18-31-38(25-14-13-23(39)17-27(25)41,20-43-19-22-8-5-6-11-29(22)46)32(24-9-7-10-26(40)33(24)42)34(45-31)35(47)44-28-15-12-21(36(48)49)16-30(28)50-4/h5-17,31-32,34,43,45-46H,18-20H2,1-4H3,(H,44,47)(H,48,49)/f/h44,48H
InChI_3D	1S/C38H39Cl2F2N3O5/c1-37(2,3)18-31-38(25-14-13-23(39)17-27(25)41,20-43-19-22-8-5-6-11-29(22)46)32(24-9-7-10-26(40)33(24)42)34(45-31)35(47)44-28-15-12-21(36(48)49)16-30(28)50-4/h5-17,31-32,34,43,45-46H,18-20H2,1-4H3,(H,44,47)(H,48,49)/t31-,32-,34+,38-/m0/s1
AuxInfo	1/1/N:31,32,33,34,1,2,3,7,5,10,9,4,11,6,8,12,13,36,35,37,14,17,23,15,16,24,21,18,19,20,29,27,22,28,26,25,38,30,49,50,47,48,41,40,39,44,43,42,45,46/E:(1,2,3)(48,49)/F:31,32,33,34,1,2,3,7,5,10,9,4,11,6,8,12,13,36,35,37,14,17,23,15,16,24,21,18,19,20,29,27,22,28,26,25,38,30,49,50,47,48,41,40,39,44,43,45,42,46/E:(1,2,3)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1;d4;s2;s3;d6;;;s4d12;s5;s6;d7;s8;d9s17;s12d18;s13d16;d15;s11d13;d10s22;s14;;s15;s26s27;;s16s27s29;;;;;s17;s29;s30;s31s32s33s36;s28s29;s18s26;s35s37;d25;d26;s19;s25;s20s34;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s39;s40;s41;s44;s45;/rC:4.0549,-4.0892,0;3.9554,-5.0842,0;-3.3608,.1806,0;-2.6926,5.0591,0;-2.3813,.3825,0;3.3809,.3774,0;3.2463,-3.5008,0;-2.1913,4.1938,0;3.038,-5.4951,0;-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;2.3289,-3.9116,0;-1.1861,4.1981,0;2.2201,-4.9108,0;-.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;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;1.3074,-5.3195,0;-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;4.5113,-3.8848,0;4.361,-5.3767,0;-3.6936,.5537,0;-3.1926,5.0569,0;-2.2253,.8575,0;3.2264,.853,0;3.2983,-3.0035,0;-2.44,3.76,0;2.9883,-5.9926,0;-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;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;1.2562,-5.8169,0;-2.4615,8.0923,0;
Duplicates	CHEMBL5191798_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191798_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191798_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191798_p0.sdf