CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105600 (5799)

Formula C₂₈H₂₈ClF₆N₃O₃

MW 604

InChIKey LFHWHZNDQKZPOH-ZYXXTMJVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.27

logP 7.0127

PSA 92.5

MR 140.077

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -397.76354

PM7_Total_Energy_ev -8324.18981

PM7_Electronic_Energy_ev -76998.16449

PM7_Dipole_Debye 4.51865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.883

PM7_LUMO_Energy_ev -1.681

PM7_COSMO_Area_square_ang 513.72

PM7_COSMO_Volue_cubic_ang 673.28

PM7_Electron_Affinity_ev 1.681

PM7_Ionization_Energy_ev 9.883

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -5.782

PM7_Electronigativity_ev 5.782

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 4.0760209704950014

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

SMILES c1cc(ccc1CC(C=CC(=O)NC2(CCCCC2)C(=O)N)N(C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C)Cl

Canonical_SMILES O=C(NC1(CCCCC1)C(=O)N)/C=C/[C@H](N(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1ccc(cc1)Cl

InChI 1/C28H28ClF6N3O3/c1-38(24(40)18-14-19(27(30,31)32)16-20(15-18)28(33,34)35)22(13-17-5-7-21(29)8-6-17)9-10-23(39)37-26(25(36)41)11-3-2-4-12-26/h5-10,14-16,22H,2-4,11-13H2,1H3,(H2,36,41)(H,37,39)/f/h37H,36H2

InChI_3D 1S/C28H28ClF6N3O3/c1-38(24(40)18-14-19(27(30,31)32)16-20(15-18)28(33,34)35)22(13-17-5-7-21(29)8-6-17)9-10-23(39)37-26(25(36)41)11-3-2-4-12-26/h5-10,14-16,22H,2-4,11-13H2,1H3,(H2,36,41)(H,37,39)/b10-9+/t22-/m0/s1

AuxInfo 1/1/N:24,18,19,20,1,2,3,4,14,13,21,22,25,5,6,7,9,8,10,11,12,26,16,15,17,23,27,28,41,35,36,37,38,39,40,29,30,31,33,32,34/E:(3,4)(5,6)(7,8)(11,12)(14,15)(19,20)(27,28)(30,31,32,33,34,35)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s1d2;s5d7;d6s7;s3d4;;w13;s8;s13;;;s18;s18;s19;s20;s17s21s22;;s9;s14s25;s10;s11;s17;s16s23;s15s24s26;d15;d16;d17;s27;s27;s27;s28;s28;s28;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s26;s29;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0007,-6.5013,0;1.7358,-6.5039,0;.8661,-8.0052,0;.866,-6,0;;-.0037,-7.5013,0;1.7403,-7.509,0;0,2.0104,0;1.5,-1.884,0;1,-2.75,0;.866,-4.25,0;2.5,-1.884,0;4.4529,-4.4746,0;6.2875,-1.4547,0;6.466,-2.4387,0;5.3481,-1.1118,0;5.6972,-3.0863,0;4.5794,-1.7594,0;4.75,-2.75,0;-.866,-4.25,0;0,-1.75,0;0,-2.75,0;-.8711,-7.9988,0;2.6056,-8.0103,0;5.2215,-5.1144,0;3,-2.75,0;0,-3.75,0;1.7321,-3.75,0;3,-1.0179,0;3.5146,-4.8203,0;-.3736,-8.8663,0;-1.3686,-7.1313,0;-1.7386,-8.4963,0;3.1069,-7.145,0;2.1043,-8.8756,0;3.4709,-8.5115,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4319,-6.2506,0;2.1685,-6.2532,0;.8639,-8.5052,0;1.25,-1.451,0;1.25,-3.183,0;6.3738,-.9622,0;6.7875,-1.4532,0;6.9351,-2.2659,0;6.7172,-2.871,0;4.9648,-.7908,0;5.5981,-.6788,0;6.0815,-3.4062,0;5.4498,-3.5208,0;4.1092,-1.9295,0;4.3294,-1.3264,0;-.616,-4.683,0;-1.116,-3.817,0;-1.299,-4.5,0;.5,-1.75,0;-.5,-1.75,0;-.5,-2.75,0;5.6906,-4.9415,0;5.1366,-5.6071,0;2.75,-3.183,0;

Duplicates CHEMBL105600

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105600.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105600.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105600.sdf

Formula	C₂₈H₂₈ClF₆N₃O₃
MW	604
InChIKey	LFHWHZNDQKZPOH-ZYXXTMJVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.27
logP	7.0127
PSA	92.5
MR	140.077
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-397.76354
PM7_Total_Energy_ev	-8324.18981
PM7_Electronic_Energy_ev	-76998.16449
PM7_Dipole_Debye	4.51865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.883
PM7_LUMO_Energy_ev	-1.681
PM7_COSMO_Area_square_ang	513.72
PM7_COSMO_Volue_cubic_ang	673.28
PM7_Electron_Affinity_ev	1.681
PM7_Ionization_Energy_ev	9.883
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-5.782
PM7_Electronigativity_ev	5.782
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	4.0760209704950014
OPENEYE_Name	~{N}-[(~{E},1~{R})-4-[(1-carbamoylcyclohexyl)amino]-1-[(4-chlorophenyl)methyl]-4-oxo-but-2-enyl]-~{N}-methyl-3,5-bis(trifluoromethyl)benzamide
SMILES	c1cc(ccc1CC(C=CC(=O)NC2(CCCCC2)C(=O)N)N(C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C)Cl
Canonical_SMILES	O=C(NC1(CCCCC1)C(=O)N)/C=C/[C@H](N(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1ccc(cc1)Cl
InChI	1/C28H28ClF6N3O3/c1-38(24(40)18-14-19(27(30,31)32)16-20(15-18)28(33,34)35)22(13-17-5-7-21(29)8-6-17)9-10-23(39)37-26(25(36)41)11-3-2-4-12-26/h5-10,14-16,22H,2-4,11-13H2,1H3,(H2,36,41)(H,37,39)/f/h37H,36H2
InChI_3D	1S/C28H28ClF6N3O3/c1-38(24(40)18-14-19(27(30,31)32)16-20(15-18)28(33,34)35)22(13-17-5-7-21(29)8-6-17)9-10-23(39)37-26(25(36)41)11-3-2-4-12-26/h5-10,14-16,22H,2-4,11-13H2,1H3,(H2,36,41)(H,37,39)/b10-9+/t22-/m0/s1
AuxInfo	1/1/N:24,18,19,20,1,2,3,4,14,13,21,22,25,5,6,7,9,8,10,11,12,26,16,15,17,23,27,28,41,35,36,37,38,39,40,29,30,31,33,32,34/E:(3,4)(5,6)(7,8)(11,12)(14,15)(19,20)(27,28)(30,31,32,33,34,35)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s1d2;s5d7;d6s7;s3d4;;w13;s8;s13;;;s18;s18;s19;s20;s17s21s22;;s9;s14s25;s10;s11;s17;s16s23;s15s24s26;d15;d16;d17;s27;s27;s27;s28;s28;s28;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s26;s29;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0007,-6.5013,0;1.7358,-6.5039,0;.8661,-8.0052,0;.866,-6,0;;-.0037,-7.5013,0;1.7403,-7.509,0;0,2.0104,0;1.5,-1.884,0;1,-2.75,0;.866,-4.25,0;2.5,-1.884,0;4.4529,-4.4746,0;6.2875,-1.4547,0;6.466,-2.4387,0;5.3481,-1.1118,0;5.6972,-3.0863,0;4.5794,-1.7594,0;4.75,-2.75,0;-.866,-4.25,0;0,-1.75,0;0,-2.75,0;-.8711,-7.9988,0;2.6056,-8.0103,0;5.2215,-5.1144,0;3,-2.75,0;0,-3.75,0;1.7321,-3.75,0;3,-1.0179,0;3.5146,-4.8203,0;-.3736,-8.8663,0;-1.3686,-7.1313,0;-1.7386,-8.4963,0;3.1069,-7.145,0;2.1043,-8.8756,0;3.4709,-8.5115,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4319,-6.2506,0;2.1685,-6.2532,0;.8639,-8.5052,0;1.25,-1.451,0;1.25,-3.183,0;6.3738,-.9622,0;6.7875,-1.4532,0;6.9351,-2.2659,0;6.7172,-2.871,0;4.9648,-.7908,0;5.5981,-.6788,0;6.0815,-3.4062,0;5.4498,-3.5208,0;4.1092,-1.9295,0;4.3294,-1.3264,0;-.616,-4.683,0;-1.116,-3.817,0;-1.299,-4.5,0;.5,-1.75,0;-.5,-1.75,0;-.5,-2.75,0;5.6906,-4.9415,0;5.1366,-5.6071,0;2.75,-3.183,0;
Duplicates	CHEMBL105600
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105600.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105600.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105600.sdf