CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194658_p0 (2537290)

Formula C₃₄H₃₉Cl₂F₂N₃O₄

MW 662.61

InChIKey LOCFRNYQGYAKHB-LIGWANBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.28

logP 8.2076

PSA 99.69

MR 177.827

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.12012

PM7_Total_Energy_ev -7907.41921

PM7_Electronic_Energy_ev -87858.41465

PM7_Dipole_Debye 5.01535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 579.46

PM7_COSMO_Volue_cubic_ang 776.86

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 2.9078999202551836

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-(propylaminomethyl)pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid

SMILES c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNCCC)CC(C)(C)C)C(=O)Nc4ccc(cc4OC)C(=O)O

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

InChI 1/C34H39Cl2F2N3O4/c1-6-14-39-18-34(22-12-11-20(35)16-24(22)37)27(17-33(2,3)4)41-30(28(34)21-8-7-9-23(36)29(21)38)31(42)40-25-13-10-19(32(43)44)15-26(25)45-5/h7-13,15-16,27-28,30,39,41H,6,14,17-18H2,1-5H3,(H,40,42)(H,43,44)/f/h40,43H

InChI_3D 1S/C34H39Cl2F2N3O4/c1-6-14-39-18-34(22-12-11-20(35)16-24(22)37)27(17-33(2,3)4)41-30(28(34)21-8-7-9-23(36)29(21)38)31(42)40-25-13-10-19(32(43)44)15-26(25)45-5/h7-13,15-16,27-28,30,39,41H,6,14,17-18H2,1-5H3,(H,40,42)(H,43,44)/t27-,28-,30+,34-/m0/s1

AuxInfo 1/1/N:25,26,27,28,29,32,1,3,6,2,7,4,5,33,8,9,30,31,10,17,11,12,18,15,13,14,23,21,16,22,20,19,34,24,44,45,42,43,37,36,35,39,38,40,41/E:(2,3,4)(43,44)/F:25,26,27,28,29,32,1,3,6,2,7,4,5,33,8,9,30,31,10,17,11,12,18,15,13,14,23,21,16,22,20,19,34,24,44,45,42,43,37,36,35,39,40,38,41/E:(2,3,4)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;s11;s20s21;;s12s21s23;;;;;;s23;s24;s25;s32;s26s27s28s30;s22s23;s13s20;s31s33;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;s33;s33;s35;s36;s37;s40;/rC:-3.3608,.1806,0;-2.6926,5.0591,0;-2.3813,.3825,0;-.0979,-2.1436,0;-2.1913,4.1938,0;-3.6744,-.7744,0;-.2038,-3.1432,0;-1.1937,5.9331,0;1.5216,-3.326,0;-2.1989,5.9287,0;-1.7124,-.3609,0;.8172,-1.7403,0;-1.1861,4.1981,0;-.6822,5.0679,0;1.6274,-2.3264,0;-2.0261,-1.3159,0;.6054,-3.7395,0;-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;5.1116,-1.0176,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;.814,5.9404,0;1.8142,1.8173,0;1.9793,-.2095,0;4.3695,-.3472,0;3.6274,.3231,0;2.3151,2.6828,0;.5008,1.5426,0;-.6849,3.3328,0;2.9571,-.419,0;-3.7039,6.786,0;-2.1837,2.4647,0;-2.209,7.6608,0;.3178,5.0722,0;2.5407,-1.919,0;-1.3571,-2.0592,0;.5001,-4.7339,0;-3.3207,-2.4776,0;-3.6936,.5537,0;-3.1926,5.0569,0;-2.2253,.8575,0;-.5017,-1.8488,0;-2.44,3.76,0;-4.1641,-.8754,0;-.6613,-3.3449,0;-.9469,6.368,0;1.9267,-3.619,0;.0518,-.4973,0;-.7634,.7487,0;1.7697,.7476,0;5.4467,-.6465,0;4.7764,-1.3886,0;5.4826,-1.3527,0;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;2.0841,.2794,0;1.8746,-.6984,0;4.7047,.0238,0;4.0344,-.7183,0;3.9626,.6941,0;3.2564,.6583,0;.5,2.0426,0;-.1849,3.3335,0;3.1109,-.8947,0;-2.4615,8.0923,0;

Duplicates CHEMBL5194658_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194658_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194658_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194658_p0.sdf

Formula	C₃₄H₃₉Cl₂F₂N₃O₄
MW	662.61
InChIKey	LOCFRNYQGYAKHB-LIGWANBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.28
logP	8.2076
PSA	99.69
MR	177.827
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.12012
PM7_Total_Energy_ev	-7907.41921
PM7_Electronic_Energy_ev	-87858.41465
PM7_Dipole_Debye	5.01535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	579.46
PM7_COSMO_Volue_cubic_ang	776.86
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	2.9078999202551836
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-(propylaminomethyl)pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid
SMILES	c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNCCC)CC(C)(C)C)C(=O)Nc4ccc(cc4OC)C(=O)O
Canonical_SMILES	CCCNC[C@@]1([C@@H](N[C@H]([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1ccc(cc1OC)C(=O)O)CC(C)(C)C)c1ccc(cc1F)Cl
InChI	1/C34H39Cl2F2N3O4/c1-6-14-39-18-34(22-12-11-20(35)16-24(22)37)27(17-33(2,3)4)41-30(28(34)21-8-7-9-23(36)29(21)38)31(42)40-25-13-10-19(32(43)44)15-26(25)45-5/h7-13,15-16,27-28,30,39,41H,6,14,17-18H2,1-5H3,(H,40,42)(H,43,44)/f/h40,43H
InChI_3D	1S/C34H39Cl2F2N3O4/c1-6-14-39-18-34(22-12-11-20(35)16-24(22)37)27(17-33(2,3)4)41-30(28(34)21-8-7-9-23(36)29(21)38)31(42)40-25-13-10-19(32(43)44)15-26(25)45-5/h7-13,15-16,27-28,30,39,41H,6,14,17-18H2,1-5H3,(H,40,42)(H,43,44)/t27-,28-,30+,34-/m0/s1
AuxInfo	1/1/N:25,26,27,28,29,32,1,3,6,2,7,4,5,33,8,9,30,31,10,17,11,12,18,15,13,14,23,21,16,22,20,19,34,24,44,45,42,43,37,36,35,39,38,40,41/E:(2,3,4)(43,44)/F:25,26,27,28,29,32,1,3,6,2,7,4,5,33,8,9,30,31,10,17,11,12,18,15,13,14,23,21,16,22,20,19,34,24,44,45,42,43,37,36,35,39,40,38,41/E:(2,3,4)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;s11;s20s21;;s12s21s23;;;;;;s23;s24;s25;s32;s26s27s28s30;s22s23;s13s20;s31s33;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;s33;s33;s35;s36;s37;s40;/rC:-3.3608,.1806,0;-2.6926,5.0591,0;-2.3813,.3825,0;-.0979,-2.1436,0;-2.1913,4.1938,0;-3.6744,-.7744,0;-.2038,-3.1432,0;-1.1937,5.9331,0;1.5216,-3.326,0;-2.1989,5.9287,0;-1.7124,-.3609,0;.8172,-1.7403,0;-1.1861,4.1981,0;-.6822,5.0679,0;1.6274,-2.3264,0;-2.0261,-1.3159,0;.6054,-3.7395,0;-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;5.1116,-1.0176,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;.814,5.9404,0;1.8142,1.8173,0;1.9793,-.2095,0;4.3695,-.3472,0;3.6274,.3231,0;2.3151,2.6828,0;.5008,1.5426,0;-.6849,3.3328,0;2.9571,-.419,0;-3.7039,6.786,0;-2.1837,2.4647,0;-2.209,7.6608,0;.3178,5.0722,0;2.5407,-1.919,0;-1.3571,-2.0592,0;.5001,-4.7339,0;-3.3207,-2.4776,0;-3.6936,.5537,0;-3.1926,5.0569,0;-2.2253,.8575,0;-.5017,-1.8488,0;-2.44,3.76,0;-4.1641,-.8754,0;-.6613,-3.3449,0;-.9469,6.368,0;1.9267,-3.619,0;.0518,-.4973,0;-.7634,.7487,0;1.7697,.7476,0;5.4467,-.6465,0;4.7764,-1.3886,0;5.4826,-1.3527,0;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;2.0841,.2794,0;1.8746,-.6984,0;4.7047,.0238,0;4.0344,-.7183,0;3.9626,.6941,0;3.2564,.6583,0;.5,2.0426,0;-.1849,3.3335,0;3.1109,-.8947,0;-2.4615,8.0923,0;
Duplicates	CHEMBL5194658_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194658_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194658_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194658_p0.sdf