CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192197_p7 (2534564)

Formula C₂₉H₂₇ClF₆N₃O₃

MW 615

InChIKey ZFTXZGWNWWQXET-NEGPUQNDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.37

logP 7.4951

PSA 84.04

MR 148.865

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.69632

PM7_Total_Energy_ev -8427.24465

PM7_Electronic_Energy_ev -77931.32058

PM7_Dipole_Debye 14.67919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.137

PM7_LUMO_Energy_ev -3.587

PM7_COSMO_Area_square_ang 525.49

PM7_COSMO_Volue_cubic_ang 670.97

PM7_Electron_Affinity_ev 3.587

PM7_Ionization_Energy_ev 12.137

PM7_Energy_Gap_ev 8.55

PM7_Global_Hardness_ev 4.275

PM7_Global_Softness_ev 0.23391812865497075

PM7_Chemical_Potential_ev -7.862

PM7_Electronigativity_ev 7.862

PM7_Back_Donation_Energy_ev -1.06875

PM7_Electrophilicity_ev 7.229361871345029

OPENEYE_Name ~{N}-[(1~{S})-1-benzyl-2-[3,5-bis(trifluoromethyl)anilino]-2-oxo-ethyl]-5-chloro-2-piperidin-1-ium-4-yloxy-benzamide

SMILES c1ccc(cc1)CC(C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)NC(=O)c3cc(ccc3OC4CC[NH2+]CC4)Cl

Canonical_SMILES Clc1ccc(c(c1)C(=O)N[C@H](C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1ccccc1)OC1CC[NH2+]CC1

InChI 1/C29H26ClF6N3O3/c30-20-6-7-25(42-22-8-10-37-11-9-22)23(16-20)26(40)39-24(12-17-4-2-1-3-5-17)27(41)38-21-14-18(28(31,32)33)13-19(15-21)29(34,35)36/h1-7,13-16,22,24,37H,8-12H2,(H,38,41)(H,39,40)/p+1/fC29H27ClF6N3O3/h37-39H/q+1

InChI_3D 1S/C29H26ClF6N3O3/c30-20-6-7-25(42-22-8-10-37-11-9-22)23(16-20)26(40)39-24(12-17-4-2-1-3-5-17)27(41)38-21-14-18(28(31,32)33)13-19(15-21)29(34,35)36/h1-7,13-16,22,24,37H,8-12H2,(H,38,41)(H,39,40)/p+1/t24-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,6,21,22,23,24,26,9,10,11,8,13,14,15,18,16,25,12,27,17,19,20,28,29,42,36,37,38,39,40,41,30,31,32,33,34,35/E:(2,3)(4,5)(8,9)(10,11)(14,15)(18,19)(28,29)(31,32,33,34,35,36)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOFFFFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;s8;d4s5;d9s10;s9d11;d10s11;s6d12;s7d8;s12;;;;s21;s22;s21s22;s13;s20s26;s14;s15;s23s24;s16s20;s19s27;d19;d20;s17s25;s28;s28;s28;s29;s29;s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s30;s31;s32;s30;/rC:4.7359,-7.4125,0;5.5035,-6.7715,0;3.795,-7.0736,0;5.3284,-5.7817,0;3.6199,-6.0838,0;-.2049,-2.4509,0;-.5496,-3.3951,0;1.0802,-3.9901,0;8.1634,-3.1199,0;6.4548,-3.4219,0;7.0474,-1.7913,0;1.4249,-3.0459,0;4.3858,-5.4328,0;7.3995,-3.7653,0;7.9921,-2.1346,0;6.2739,-2.4332,0;.7807,-2.281,0;.0912,-4.1695,0;2.4097,-2.8717,0;3.8634,-2.4786,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.2117,-4.4481,0;4.0375,-3.4633,0;7.5751,-4.7497,0;8.7588,-1.4926,0;0,2.0104,0;4.6292,-1.8355,0;3.0528,-3.6375,0;2.7512,-1.9319,0;2.9236,-2.137,0;1.1236,-1.3417,0;8.5595,-4.5742,0;6.5906,-4.9253,0;7.7506,-5.7342,0;8.1167,-.7259,0;9.4008,-2.2592,0;9.5255,-.8505,0;-.2517,-5.1089,0;4.8229,-7.9048,0;5.9732,-6.943,0;3.4126,-7.3958,0;5.7123,-5.4612,0;3.1495,-5.9144,0;-.5253,-2.0671,0;-1.0423,-3.48,0;1.4024,-4.3725,0;8.6333,-3.2907,0;6.0728,-3.7446,0;6.9618,-1.2987,0;-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;-.321,-.3833,0;4.704,-4.361,0;3.7193,-4.5351,0;4.5299,-3.3763,0;-.3221,2.3928,0;4.5421,-1.3431,0;2.882,-4.1074,0;.3221,2.3928,0;

Duplicates CHEMBL5192197_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192197_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192197_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192197_p7.sdf

Formula	C₂₉H₂₇ClF₆N₃O₃
MW	615
InChIKey	ZFTXZGWNWWQXET-NEGPUQNDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.37
logP	7.4951
PSA	84.04
MR	148.865
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.69632
PM7_Total_Energy_ev	-8427.24465
PM7_Electronic_Energy_ev	-77931.32058
PM7_Dipole_Debye	14.67919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.137
PM7_LUMO_Energy_ev	-3.587
PM7_COSMO_Area_square_ang	525.49
PM7_COSMO_Volue_cubic_ang	670.97
PM7_Electron_Affinity_ev	3.587
PM7_Ionization_Energy_ev	12.137
PM7_Energy_Gap_ev	8.55
PM7_Global_Hardness_ev	4.275
PM7_Global_Softness_ev	0.23391812865497075
PM7_Chemical_Potential_ev	-7.862
PM7_Electronigativity_ev	7.862
PM7_Back_Donation_Energy_ev	-1.06875
PM7_Electrophilicity_ev	7.229361871345029
OPENEYE_Name	~{N}-[(1~{S})-1-benzyl-2-[3,5-bis(trifluoromethyl)anilino]-2-oxo-ethyl]-5-chloro-2-piperidin-1-ium-4-yloxy-benzamide
SMILES	c1ccc(cc1)CC(C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)NC(=O)c3cc(ccc3OC4CC[NH2+]CC4)Cl
Canonical_SMILES	Clc1ccc(c(c1)C(=O)N[C@H](C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1ccccc1)OC1CC[NH2+]CC1
InChI	1/C29H26ClF6N3O3/c30-20-6-7-25(42-22-8-10-37-11-9-22)23(16-20)26(40)39-24(12-17-4-2-1-3-5-17)27(41)38-21-14-18(28(31,32)33)13-19(15-21)29(34,35)36/h1-7,13-16,22,24,37H,8-12H2,(H,38,41)(H,39,40)/p+1/fC29H27ClF6N3O3/h37-39H/q+1
InChI_3D	1S/C29H26ClF6N3O3/c30-20-6-7-25(42-22-8-10-37-11-9-22)23(16-20)26(40)39-24(12-17-4-2-1-3-5-17)27(41)38-21-14-18(28(31,32)33)13-19(15-21)29(34,35)36/h1-7,13-16,22,24,37H,8-12H2,(H,38,41)(H,39,40)/p+1/t24-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,21,22,23,24,26,9,10,11,8,13,14,15,18,16,25,12,27,17,19,20,28,29,42,36,37,38,39,40,41,30,31,32,33,34,35/E:(2,3)(4,5)(8,9)(10,11)(14,15)(18,19)(28,29)(31,32,33,34,35,36)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOFFFFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;s8;d4s5;d9s10;s9d11;d10s11;s6d12;s7d8;s12;;;;s21;s22;s21s22;s13;s20s26;s14;s15;s23s24;s16s20;s19s27;d19;d20;s17s25;s28;s28;s28;s29;s29;s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s30;s31;s32;s30;/rC:4.7359,-7.4125,0;5.5035,-6.7715,0;3.795,-7.0736,0;5.3284,-5.7817,0;3.6199,-6.0838,0;-.2049,-2.4509,0;-.5496,-3.3951,0;1.0802,-3.9901,0;8.1634,-3.1199,0;6.4548,-3.4219,0;7.0474,-1.7913,0;1.4249,-3.0459,0;4.3858,-5.4328,0;7.3995,-3.7653,0;7.9921,-2.1346,0;6.2739,-2.4332,0;.7807,-2.281,0;.0912,-4.1695,0;2.4097,-2.8717,0;3.8634,-2.4786,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.2117,-4.4481,0;4.0375,-3.4633,0;7.5751,-4.7497,0;8.7588,-1.4926,0;0,2.0104,0;4.6292,-1.8355,0;3.0528,-3.6375,0;2.7512,-1.9319,0;2.9236,-2.137,0;1.1236,-1.3417,0;8.5595,-4.5742,0;6.5906,-4.9253,0;7.7506,-5.7342,0;8.1167,-.7259,0;9.4008,-2.2592,0;9.5255,-.8505,0;-.2517,-5.1089,0;4.8229,-7.9048,0;5.9732,-6.943,0;3.4126,-7.3958,0;5.7123,-5.4612,0;3.1495,-5.9144,0;-.5253,-2.0671,0;-1.0423,-3.48,0;1.4024,-4.3725,0;8.6333,-3.2907,0;6.0728,-3.7446,0;6.9618,-1.2987,0;-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;-.321,-.3833,0;4.704,-4.361,0;3.7193,-4.5351,0;4.5299,-3.3763,0;-.3221,2.3928,0;4.5421,-1.3431,0;2.882,-4.1074,0;.3221,2.3928,0;
Duplicates	CHEMBL5192197_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192197_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192197_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192197_p7.sdf