CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105009 (5213)

Formula C₂₈H₂₉ClF₆N₂O₂

MW 575

InChIKey FUTUUAUFFGJELS-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.19

logP 7.847

PSA 49.41

MR 137.131

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.5666

PM7_Total_Energy_ev -7855.92714

PM7_Electronic_Energy_ev -70908.1981

PM7_Dipole_Debye 1.08326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.677

PM7_LUMO_Energy_ev -1.629

PM7_COSMO_Area_square_ang 505.65

PM7_COSMO_Volue_cubic_ang 650.58

PM7_Electron_Affinity_ev 1.629

PM7_Ionization_Energy_ev 9.677

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -5.653

PM7_Electronigativity_ev 5.653

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 3.9707267644135187

OPENEYE_Name ~{N}-[(~{E},1~{R})-1-[(4-chlorophenyl)methyl]-4-(cycloheptylamino)-4-oxo-but-2-enyl]-~{N}-methyl-3,5-bis(trifluoromethyl)benzamide

SMILES c1cc(ccc1CC(C=CC(=O)NC2CCCCCC2)N(C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C)Cl

Canonical_SMILES O=C(NC1CCCCCC1)/C=C/[C@H](N(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1ccc(cc1)Cl

InChI 1/C28H29ClF6N2O2/c1-37(26(39)19-15-20(27(30,31)32)17-21(16-19)28(33,34)35)24(14-18-8-10-22(29)11-9-18)12-13-25(38)36-23-6-4-2-3-5-7-23/h8-13,15-17,23-24H,2-7,14H2,1H3,(H,36,38)/f/h36H

InChI_3D 1S/C28H29ClF6N2O2/c1-37(26(39)19-15-20(27(30,31)32)17-21(16-19)28(33,34)35)24(14-18-8-10-22(29)11-9-18)12-13-25(38)36-23-6-4-2-3-5-7-23/h8-13,15-17,23-24H,2-7,14H2,1H3,(H,36,38)/b13-12+/t24-/m0/s1

AuxInfo 1/1/N:24,17,18,19,20,21,22,1,2,3,4,14,13,25,5,6,7,9,8,10,11,12,23,26,16,15,27,28,39,33,34,35,36,37,38,29,30,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(20,21)(27,28)(30,31,32,33,34,35)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s1d2;s5d7;d6s7;s3d4;;w13;s8;s13;;s17;s17;s18;s19;s20;s21s22;;s9;s14s25;s10;s11;s16s23;s15s24s26;d15;d16;s27;s27;s27;s28;s28;s28;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s29;/rC:7.8661,-1.3643,0;6.3115,-.5938,0;8.3125,-.4637,0;6.7579,.3068,0;3.9801,-7.2496,0;2.4243,-6.4814,0;2.5368,-8.2127,0;3.4274,-6.4162,0;6.8679,-1.4248,0;3.5399,-8.1475,0;1.974,-7.38,0;7.7606,.3765,0;4.6872,-2.4467,0;4.7506,-3.4447,0;4.2046,-4.8482,0;3.7913,-2.0026,0;;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;5.7565,-5.6174,0;6.0907,-2.9928,0;5.6466,-3.8888,0;4.0963,-8.9785,0;.9761,-7.4448,0;2.9587,-2.5565,0;5.2025,-4.7848,0;3.6507,-4.0156,0;3.7278,-1.0047,0;3.2653,-9.5348,0;4.9272,-8.4222,0;4.6526,-9.8095,0;.9112,-6.4469,0;1.0409,-8.4427,0;-.0218,-7.5097,0;8.2047,1.2724,0;8.1424,-1.781,0;5.8126,-.6263,0;8.8115,-.4335,0;6.4797,.7223,0;4.4791,-7.2171,0;2.148,-6.0646,0;2.3168,-8.6617,0;5.1035,-2.1698,0;4.3344,-3.7217,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;1.2749,-2.2658,0;5.3402,-5.8943,0;6.1727,-5.3404,0;6.0334,-6.0337,0;5.6427,-2.7708,0;6.5387,-3.2149,0;6.0946,-4.1108,0;2.9904,-3.0555,0;

Duplicates CHEMBL105009

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105009.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105009.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105009.sdf

Formula	C₂₈H₂₉ClF₆N₂O₂
MW	575
InChIKey	FUTUUAUFFGJELS-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.19
logP	7.847
PSA	49.41
MR	137.131
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.5666
PM7_Total_Energy_ev	-7855.92714
PM7_Electronic_Energy_ev	-70908.1981
PM7_Dipole_Debye	1.08326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.677
PM7_LUMO_Energy_ev	-1.629
PM7_COSMO_Area_square_ang	505.65
PM7_COSMO_Volue_cubic_ang	650.58
PM7_Electron_Affinity_ev	1.629
PM7_Ionization_Energy_ev	9.677
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-5.653
PM7_Electronigativity_ev	5.653
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	3.9707267644135187
OPENEYE_Name	~{N}-[(~{E},1~{R})-1-[(4-chlorophenyl)methyl]-4-(cycloheptylamino)-4-oxo-but-2-enyl]-~{N}-methyl-3,5-bis(trifluoromethyl)benzamide
SMILES	c1cc(ccc1CC(C=CC(=O)NC2CCCCCC2)N(C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C)Cl
Canonical_SMILES	O=C(NC1CCCCCC1)/C=C/[C@H](N(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1ccc(cc1)Cl
InChI	1/C28H29ClF6N2O2/c1-37(26(39)19-15-20(27(30,31)32)17-21(16-19)28(33,34)35)24(14-18-8-10-22(29)11-9-18)12-13-25(38)36-23-6-4-2-3-5-7-23/h8-13,15-17,23-24H,2-7,14H2,1H3,(H,36,38)/f/h36H
InChI_3D	1S/C28H29ClF6N2O2/c1-37(26(39)19-15-20(27(30,31)32)17-21(16-19)28(33,34)35)24(14-18-8-10-22(29)11-9-18)12-13-25(38)36-23-6-4-2-3-5-7-23/h8-13,15-17,23-24H,2-7,14H2,1H3,(H,36,38)/b13-12+/t24-/m0/s1
AuxInfo	1/1/N:24,17,18,19,20,21,22,1,2,3,4,14,13,25,5,6,7,9,8,10,11,12,23,26,16,15,27,28,39,33,34,35,36,37,38,29,30,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(20,21)(27,28)(30,31,32,33,34,35)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s1d2;s5d7;d6s7;s3d4;;w13;s8;s13;;s17;s17;s18;s19;s20;s21s22;;s9;s14s25;s10;s11;s16s23;s15s24s26;d15;d16;s27;s27;s27;s28;s28;s28;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s29;/rC:7.8661,-1.3643,0;6.3115,-.5938,0;8.3125,-.4637,0;6.7579,.3068,0;3.9801,-7.2496,0;2.4243,-6.4814,0;2.5368,-8.2127,0;3.4274,-6.4162,0;6.8679,-1.4248,0;3.5399,-8.1475,0;1.974,-7.38,0;7.7606,.3765,0;4.6872,-2.4467,0;4.7506,-3.4447,0;4.2046,-4.8482,0;3.7913,-2.0026,0;;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;5.7565,-5.6174,0;6.0907,-2.9928,0;5.6466,-3.8888,0;4.0963,-8.9785,0;.9761,-7.4448,0;2.9587,-2.5565,0;5.2025,-4.7848,0;3.6507,-4.0156,0;3.7278,-1.0047,0;3.2653,-9.5348,0;4.9272,-8.4222,0;4.6526,-9.8095,0;.9112,-6.4469,0;1.0409,-8.4427,0;-.0218,-7.5097,0;8.2047,1.2724,0;8.1424,-1.781,0;5.8126,-.6263,0;8.8115,-.4335,0;6.4797,.7223,0;4.4791,-7.2171,0;2.148,-6.0646,0;2.3168,-8.6617,0;5.1035,-2.1698,0;4.3344,-3.7217,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;1.2749,-2.2658,0;5.3402,-5.8943,0;6.1727,-5.3404,0;6.0334,-6.0337,0;5.6427,-2.7708,0;6.5387,-3.2149,0;6.0946,-4.1108,0;2.9904,-3.0555,0;
Duplicates	CHEMBL105009
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105009.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105009.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105009.sdf