CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105060 (5260)

Formula C₂₇H₂₅Cl₂F₆N₃O₃

MW 624.42

InChIKey BHCJHYIMNHXLOM-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.45

logP 6.7751

PSA 78.51

MR 144.251

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -400.88582

PM7_Total_Energy_ev -8427.76578

PM7_Electronic_Energy_ev -76071.32651

PM7_Dipole_Debye 3.55502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.825

PM7_LUMO_Energy_ev -1.539

PM7_COSMO_Area_square_ang 526.18

PM7_COSMO_Volue_cubic_ang 679.9

PM7_Electron_Affinity_ev 1.539

PM7_Ionization_Energy_ev 9.825

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -5.682

PM7_Electronigativity_ev 5.682

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 3.896346125995655

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

SMILES c1cc(c(cc1CC(C=CC(=O)NC2C(=O)NCCCC2)N(C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C)Cl)Cl

Canonical_SMILES O=C(N[C@@H]1CCCCNC1=O)/C=C/[C@H](N(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1ccc(c(c1)Cl)Cl

InChI 1/C27H25Cl2F6N3O3/c1-38(25(41)16-12-17(26(30,31)32)14-18(13-16)27(33,34)35)19(10-15-5-7-20(28)21(29)11-15)6-8-23(39)37-22-4-2-3-9-36-24(22)40/h5-8,11-14,19,22H,2-4,9-10H2,1H3,(H,36,40)(H,37,39)/f/h36-37H

InChI_3D 1S/C27H25Cl2F6N3O3/c1-38(25(41)16-12-17(26(30,31)32)14-18(13-16)27(33,34)35)19(10-15-5-7-20(28)21(29)11-15)6-8-23(39)37-22-4-2-3-9-36-24(22)40/h5-8,11-14,19,22H,2-4,9-10H2,1H3,(H,36,40)(H,37,39)/b8-6+/t19-,22+/m0/s1

AuxInfo 1/1/N:23,18,19,20,1,15,2,14,21,24,6,3,4,5,8,7,9,10,25,11,12,22,17,13,16,26,27,40,41,34,35,36,37,38,39,28,29,30,33,31,32/E:(12,13)(17,18)(26,27)(30,31,32,33,34,35)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFFClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1d6;s3d5;d4s5;s2;s6d11;;;w14;s7;s14;;s18;s18;s19;s13s20;;s8;s15s24;s9;s10;s13s21;s17s22;s16s23s25;d13;d16;d17;s26;s26;s26;s27;s27;s27;s11;s12;s1;s2;s3;s4;s5;s6;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s28;s29;/rC:-7.6923,-1.5014,0;-8.4705,-.8733,0;-1.7154,-5.2513,0;-.6178,-3.9075,0;-.0027,-5.5298,0;-6.5987,-.1543,0;-1.5577,-4.2638,0;-6.7572,-1.1469,0;-.9426,-5.8861,0;.1645,-4.5387,0;-8.312,.1193,0;-7.3753,.4839,0;-1.3907,1.7794,0;-4.3491,-1.1733,0;-3.9933,-2.1078,0;-2.9147,-3.1588,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-4.0084,-4.5019,0;-5.4002,-2.2519,0;-4.6247,-2.8833,0;-1.1046,-6.8729,0;1.0995,-4.1842,0;-.484,2.2012,0;-2.7305,-.5569,0;-3.8493,-3.5147,0;-2.1649,2.4123,0;-2.7556,-2.1716,0;-4.0736,.5367,0;-.1178,-7.0349,0;-2.0914,-6.711,0;-1.2666,-7.8597,0;.745,-3.2491,0;1.454,-5.1192,0;2.0346,-3.8297,0;-9.0902,.7473,0;-7.2176,1.4714,0;-7.7711,-1.9951,0;-8.9372,-1.0526,0;-2.1829,-5.4286,0;-.539,-3.4137,0;.3836,-5.8472,0;-6.1312,.023,0;-4.8428,-1.0937,0;-3.4997,-2.1874,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-3.5147,-4.5815,0;-4.502,-4.4224,0;-4.0879,-4.9956,0;-5.0845,-1.8641,0;-5.7159,-2.6396,0;-4.9404,-3.271,0;-.4781,2.7012,0;-2.5525,-1.0242,0;

Duplicates CHEMBL105060;CHEMBL115633;CHEMBL119126;CHEMBL332793

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105060.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105060.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105060.sdf

Formula	C₂₇H₂₅Cl₂F₆N₃O₃
MW	624.42
InChIKey	BHCJHYIMNHXLOM-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.45
logP	6.7751
PSA	78.51
MR	144.251
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-400.88582
PM7_Total_Energy_ev	-8427.76578
PM7_Electronic_Energy_ev	-76071.32651
PM7_Dipole_Debye	3.55502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.825
PM7_LUMO_Energy_ev	-1.539
PM7_COSMO_Area_square_ang	526.18
PM7_COSMO_Volue_cubic_ang	679.9
PM7_Electron_Affinity_ev	1.539
PM7_Ionization_Energy_ev	9.825
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-5.682
PM7_Electronigativity_ev	5.682
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	3.896346125995655
OPENEYE_Name	~{N}-[(~{E},1~{R})-1-[(3,4-dichlorophenyl)methyl]-4-oxo-4-[[(3~{R})-2-oxoazepan-3-yl]amino]but-2-enyl]-~{N}-methyl-3,5-bis(trifluoromethyl)benzamide
SMILES	c1cc(c(cc1CC(C=CC(=O)NC2C(=O)NCCCC2)N(C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C)Cl)Cl
Canonical_SMILES	O=C(N[C@@H]1CCCCNC1=O)/C=C/[C@H](N(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1ccc(c(c1)Cl)Cl
InChI	1/C27H25Cl2F6N3O3/c1-38(25(41)16-12-17(26(30,31)32)14-18(13-16)27(33,34)35)19(10-15-5-7-20(28)21(29)11-15)6-8-23(39)37-22-4-2-3-9-36-24(22)40/h5-8,11-14,19,22H,2-4,9-10H2,1H3,(H,36,40)(H,37,39)/f/h36-37H
InChI_3D	1S/C27H25Cl2F6N3O3/c1-38(25(41)16-12-17(26(30,31)32)14-18(13-16)27(33,34)35)19(10-15-5-7-20(28)21(29)11-15)6-8-23(39)37-22-4-2-3-9-36-24(22)40/h5-8,11-14,19,22H,2-4,9-10H2,1H3,(H,36,40)(H,37,39)/b8-6+/t19-,22+/m0/s1
AuxInfo	1/1/N:23,18,19,20,1,15,2,14,21,24,6,3,4,5,8,7,9,10,25,11,12,22,17,13,16,26,27,40,41,34,35,36,37,38,39,28,29,30,33,31,32/E:(12,13)(17,18)(26,27)(30,31,32,33,34,35)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFFClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1d6;s3d5;d4s5;s2;s6d11;;;w14;s7;s14;;s18;s18;s19;s13s20;;s8;s15s24;s9;s10;s13s21;s17s22;s16s23s25;d13;d16;d17;s26;s26;s26;s27;s27;s27;s11;s12;s1;s2;s3;s4;s5;s6;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s28;s29;/rC:-7.6923,-1.5014,0;-8.4705,-.8733,0;-1.7154,-5.2513,0;-.6178,-3.9075,0;-.0027,-5.5298,0;-6.5987,-.1543,0;-1.5577,-4.2638,0;-6.7572,-1.1469,0;-.9426,-5.8861,0;.1645,-4.5387,0;-8.312,.1193,0;-7.3753,.4839,0;-1.3907,1.7794,0;-4.3491,-1.1733,0;-3.9933,-2.1078,0;-2.9147,-3.1588,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-4.0084,-4.5019,0;-5.4002,-2.2519,0;-4.6247,-2.8833,0;-1.1046,-6.8729,0;1.0995,-4.1842,0;-.484,2.2012,0;-2.7305,-.5569,0;-3.8493,-3.5147,0;-2.1649,2.4123,0;-2.7556,-2.1716,0;-4.0736,.5367,0;-.1178,-7.0349,0;-2.0914,-6.711,0;-1.2666,-7.8597,0;.745,-3.2491,0;1.454,-5.1192,0;2.0346,-3.8297,0;-9.0902,.7473,0;-7.2176,1.4714,0;-7.7711,-1.9951,0;-8.9372,-1.0526,0;-2.1829,-5.4286,0;-.539,-3.4137,0;.3836,-5.8472,0;-6.1312,.023,0;-4.8428,-1.0937,0;-3.4997,-2.1874,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-3.5147,-4.5815,0;-4.502,-4.4224,0;-4.0879,-4.9956,0;-5.0845,-1.8641,0;-5.7159,-2.6396,0;-4.9404,-3.271,0;-.4781,2.7012,0;-2.5525,-1.0242,0;
Duplicates	CHEMBL105060;CHEMBL115633;CHEMBL119126;CHEMBL332793
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105060.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105060.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105060.sdf