CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187340_p0 (2529243)

Formula C₃₇H₄₄Cl₂F₂N₄O₄

MW 717.68

InChIKey XJXDSLJECXYDEY-DEXRDLGDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.77

logP 8.126

PSA 111.72

MR 196.851

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.513

PM7_Total_Energy_ev -8529.45147

PM7_Electronic_Energy_ev -100037.64946

PM7_Dipole_Debye 4.41198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 621.8

PM7_COSMO_Volue_cubic_ang 840.8

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 2.9280030674846627

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-piperidylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid

SMILES c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNCC4CCNCC4)CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)O

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNCC1CCNCC1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C37H44Cl2F2N4O4/c1-36(2,3)18-30-37(25-10-9-23(38)17-27(25)40,20-43-19-21-12-14-42-15-13-21)31(24-6-5-7-26(39)32(24)41)33(45-30)34(46)44-28-11-8-22(35(47)48)16-29(28)49-4/h5-11,16-17,21,30-31,33,42-43,45H,12-15,18-20H2,1-4H3,(H,44,46)(H,47,48)/f/h44,47H

InChI_3D 1S/C37H44Cl2F2N4O4/c1-36(2,3)18-30-37(25-10-9-23(38)17-27(25)40,20-43-19-21-12-14-42-15-13-21)31(24-6-5-7-26(39)32(24)41)33(45-30)34(46)44-28-11-8-22(35(47)48)16-29(28)49-4/h5-11,16-17,21,30-31,33,42-43,45H,12-15,18-20H2,1-4H3,(H,44,46)(H,47,48)/t30-,31-,33+,37-/m0/s1

AuxInfo 1/1/N:30,31,32,33,1,3,6,2,7,4,5,21,22,23,24,8,9,35,34,36,27,10,17,11,12,18,15,13,14,28,25,16,26,20,19,37,29,48,49,46,47,38,41,40,39,43,42,44,45/E:(1,2,3)(12,13)(14,15)(47,48)/F:30,31,32,33,1,3,6,2,7,4,5,21,22,23,24,8,9,35,34,36,27,10,17,11,12,18,15,13,14,28,25,16,26,20,19,37,29,48,49,46,47,38,41,40,39,43,44,42,45/E:(1,2,3)(12,13)(14,15)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;;;s21;s22;s11;s20s25;s21s22;;s12s25s28;;;;;s27;s28;s29;s30s31s32s35;s23s24;s26s28;s13s20;s34s36;d19;d20;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;s36;s36;s38;s39;s40;s41;s44;/rC:5.0114,-5.9228,0;1.2985,-10.2566,0;4.0122,-5.8816,0;-1.5774,-4.4818,0;1.0217,-9.2956,0;5.5469,-5.0721,0;-2.4801,-4.0395,0;2.9672,-9.7811,0;-1.7167,-2.4815,0;2.2677,-10.503,0;3.5431,-4.9984,0;-.749,-3.9216,0;1.7212,-8.5737,0;2.6975,-8.8128,0;-.8141,-2.9237,0;4.0786,-4.1478,0;-2.5543,-3.0371,0;5.0833,-4.1803,0;2.5403,-11.4651,0;2.1381,-6.8926,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7943,-4.934,0;1.8613,-5.9317,0;;.2896,-5.5396,0;.8226,-4.6916,0;-2.3186,-8.2339,0;-.9046,-8.211,0;-2.3416,-6.8199,0;4.8852,-7.7996,0;1.1236,-1.3417,0;-.9276,-6.7969,0;1.4227,-3.0477,0;-1.6231,-7.5154,0;0,2.0104,0;.9349,-6.3095,0;1.4444,-7.6128,0;1.7656,-2.1083,0;1.8434,-12.1823,0;3.1087,-7.1333,0;3.5099,-11.7101,0;3.9153,-7.556,0;.0168,-2.3672,0;3.6095,-3.2646,0;-3.4523,-2.5972,0;5.616,-3.334,0;5.244,-6.3654,0;.9506,-10.6157,0;3.7458,-6.3048,0;-1.5427,-4.9806,0;.5366,-9.1746,0;6.0465,-5.0927,0;-2.8943,-4.3196,0;3.4518,-9.9043,0;-1.7493,-1.9825,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.8644,-4.439,0;2.3537,-5.8453,0;-.321,-.3833,0;-.1038,-5.231,0;-1.9594,-8.5817,0;-2.6779,-7.8861,0;-2.6664,-8.5932,0;-1.2524,-8.5702,0;-.5568,-7.8517,0;-.5454,-8.5587,0;-2.6894,-7.1791,0;-1.9938,-6.4606,0;-2.7008,-6.4721,0;4.7634,-8.2845,0;5.0069,-7.3146,0;5.3701,-7.9214,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.5683,-7.1447,0;-1.2868,-6.4492,0;1.8924,-3.2192,0;.953,-2.8762,0;0,2.5104,0;.8146,-6.7948,0;.9591,-7.4925,0;2.2581,-2.022,0;3.6462,-12.1911,0;

Duplicates CHEMBL5187340_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187340_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187340_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187340_p0.sdf

Formula	C₃₇H₄₄Cl₂F₂N₄O₄
MW	717.68
InChIKey	XJXDSLJECXYDEY-DEXRDLGDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.77
logP	8.126
PSA	111.72
MR	196.851
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.513
PM7_Total_Energy_ev	-8529.45147
PM7_Electronic_Energy_ev	-100037.64946
PM7_Dipole_Debye	4.41198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	621.8
PM7_COSMO_Volue_cubic_ang	840.8
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	2.9280030674846627
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-piperidylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid
SMILES	c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNCC4CCNCC4)CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)O
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNCC1CCNCC1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C37H44Cl2F2N4O4/c1-36(2,3)18-30-37(25-10-9-23(38)17-27(25)40,20-43-19-21-12-14-42-15-13-21)31(24-6-5-7-26(39)32(24)41)33(45-30)34(46)44-28-11-8-22(35(47)48)16-29(28)49-4/h5-11,16-17,21,30-31,33,42-43,45H,12-15,18-20H2,1-4H3,(H,44,46)(H,47,48)/f/h44,47H
InChI_3D	1S/C37H44Cl2F2N4O4/c1-36(2,3)18-30-37(25-10-9-23(38)17-27(25)40,20-43-19-21-12-14-42-15-13-21)31(24-6-5-7-26(39)32(24)41)33(45-30)34(46)44-28-11-8-22(35(47)48)16-29(28)49-4/h5-11,16-17,21,30-31,33,42-43,45H,12-15,18-20H2,1-4H3,(H,44,46)(H,47,48)/t30-,31-,33+,37-/m0/s1
AuxInfo	1/1/N:30,31,32,33,1,3,6,2,7,4,5,21,22,23,24,8,9,35,34,36,27,10,17,11,12,18,15,13,14,28,25,16,26,20,19,37,29,48,49,46,47,38,41,40,39,43,42,44,45/E:(1,2,3)(12,13)(14,15)(47,48)/F:30,31,32,33,1,3,6,2,7,4,5,21,22,23,24,8,9,35,34,36,27,10,17,11,12,18,15,13,14,28,25,16,26,20,19,37,29,48,49,46,47,38,41,40,39,43,44,42,45/E:(1,2,3)(12,13)(14,15)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;;;s21;s22;s11;s20s25;s21s22;;s12s25s28;;;;;s27;s28;s29;s30s31s32s35;s23s24;s26s28;s13s20;s34s36;d19;d20;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;s36;s36;s38;s39;s40;s41;s44;/rC:5.0114,-5.9228,0;1.2985,-10.2566,0;4.0122,-5.8816,0;-1.5774,-4.4818,0;1.0217,-9.2956,0;5.5469,-5.0721,0;-2.4801,-4.0395,0;2.9672,-9.7811,0;-1.7167,-2.4815,0;2.2677,-10.503,0;3.5431,-4.9984,0;-.749,-3.9216,0;1.7212,-8.5737,0;2.6975,-8.8128,0;-.8141,-2.9237,0;4.0786,-4.1478,0;-2.5543,-3.0371,0;5.0833,-4.1803,0;2.5403,-11.4651,0;2.1381,-6.8926,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7943,-4.934,0;1.8613,-5.9317,0;;.2896,-5.5396,0;.8226,-4.6916,0;-2.3186,-8.2339,0;-.9046,-8.211,0;-2.3416,-6.8199,0;4.8852,-7.7996,0;1.1236,-1.3417,0;-.9276,-6.7969,0;1.4227,-3.0477,0;-1.6231,-7.5154,0;0,2.0104,0;.9349,-6.3095,0;1.4444,-7.6128,0;1.7656,-2.1083,0;1.8434,-12.1823,0;3.1087,-7.1333,0;3.5099,-11.7101,0;3.9153,-7.556,0;.0168,-2.3672,0;3.6095,-3.2646,0;-3.4523,-2.5972,0;5.616,-3.334,0;5.244,-6.3654,0;.9506,-10.6157,0;3.7458,-6.3048,0;-1.5427,-4.9806,0;.5366,-9.1746,0;6.0465,-5.0927,0;-2.8943,-4.3196,0;3.4518,-9.9043,0;-1.7493,-1.9825,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.8644,-4.439,0;2.3537,-5.8453,0;-.321,-.3833,0;-.1038,-5.231,0;-1.9594,-8.5817,0;-2.6779,-7.8861,0;-2.6664,-8.5932,0;-1.2524,-8.5702,0;-.5568,-7.8517,0;-.5454,-8.5587,0;-2.6894,-7.1791,0;-1.9938,-6.4606,0;-2.7008,-6.4721,0;4.7634,-8.2845,0;5.0069,-7.3146,0;5.3701,-7.9214,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.5683,-7.1447,0;-1.2868,-6.4492,0;1.8924,-3.2192,0;.953,-2.8762,0;0,2.5104,0;.8146,-6.7948,0;.9591,-7.4925,0;2.2581,-2.022,0;3.6462,-12.1911,0;
Duplicates	CHEMBL5187340_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187340_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187340_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187340_p0.sdf