CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100408_p7 (433)

Formula C₂₇H₃₂F₃N₂

MW 441.56

InChIKey GUEOGABVYDIVQU-PSUONVIGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.01

logP 4.6627

PSA 7.68

MR 125.762

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.39538

PM7_Total_Energy_ev -5510.40917

PM7_Electronic_Energy_ev -48024.3497

PM7_Dipole_Debye 15.74887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.725

PM7_LUMO_Energy_ev -3.941

PM7_COSMO_Area_square_ang 448.98

PM7_COSMO_Volue_cubic_ang 570.54

PM7_Electron_Affinity_ev 3.941

PM7_Ionization_Energy_ev 11.725

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -7.833

PM7_Electronigativity_ev 7.833

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 7.88230845323741

OPENEYE_Name (~{S})-4,4-bis(4-fluorophenyl)butyl-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]-methyl-ammonium

SMILES c1cc(ccc1CN(C)CC[NH+](C)CCCC(c2ccc(cc2)F)c3ccc(cc3)F)F

Canonical_SMILES C[N@H+](CCN(Cc1ccc(cc1)F)C)CCCC(c1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C27H31F3N2/c1-31(18-19-32(2)20-21-5-11-24(28)12-6-21)17-3-4-27(22-7-13-25(29)14-8-22)23-9-15-26(30)16-10-23/h5-16,27H,3-4,17-20H2,1-2H3/p+1/fC27H32F3N2/h31H/q+1

InChI_3D 1S/C27H31F3N2/c1-31(18-19-32(2)20-21-5-11-24(28)12-6-21)17-3-4-27(22-7-13-25(29)14-8-22)23-9-15-26(30)16-10-23/h5-16,27H,3-4,17-20H2,1-2H3/p+1

AuxInfo 1/1/N:20,19,22,23,1,2,3,4,5,6,7,8,9,10,11,12,24,26,25,21,13,14,15,16,17,18,27,30,31,32,29,28/E:(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)(25,26)(29,30)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+FFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;s13;;s22;s22;;s25;s14s15s23;s19s21s25;s20s24s26;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;/rC:-.8675,.4975,0;.8675,.4975,0;5.6897,-7.8801,0;4.1872,-7.0126,0;6.4347,-3.1199,0;7.9372,-3.9874,0;-.8675,1.5027,0;.8675,1.5027,0;5.1871,-8.7507,0;3.6846,-7.8832,0;6.9373,-2.2493,0;8.4398,-3.1168,0;;5.1872,-7.0155,0;6.9372,-3.9845,0;0,2.0104,0;4.182,-8.7566,0;7.9424,-2.2434,0;-.866,-2.5,0;3.0981,-2.634,0;0,-1,0;4.3301,-4.5,0;5.1962,-5,0;3.4641,-4,0;.866,-2.5,0;1.7321,-3,0;6.0622,-5.5,0;0,-2,0;2.5981,-3.5,0;0,3.0104,0;3.682,-9.6226,0;8.4424,-1.3774,0;-1.3001,.2469,0;1.3001,.2469,0;6.1897,-7.8794,0;3.9378,-6.5793,0;5.9347,-3.1206,0;8.1866,-4.4207,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4384,-9.1829,0;3.1846,-7.8817,0;6.686,-1.8171,0;8.9398,-3.1183,0;-1.116,-2.067,0;-.616,-2.933,0;-1.299,-2.75,0;2.6651,-2.384,0;3.5311,-2.884,0;3.3481,-2.201,0;.5,-1,0;-.5,-1,0;4.0801,-4.933,0;4.5801,-4.067,0;5.4462,-4.567,0;4.9462,-5.433,0;3.2141,-4.433,0;3.7141,-3.567,0;.616,-2.933,0;1.116,-2.067,0;1.9821,-2.567,0;1.4821,-3.433,0;6.4952,-5.75,0;2.3481,-3.933,0;

Duplicates CHEMBL100408_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100408_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100408_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100408_p7.sdf

Formula	C₂₇H₃₂F₃N₂
MW	441.56
InChIKey	GUEOGABVYDIVQU-PSUONVIGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.01
logP	4.6627
PSA	7.68
MR	125.762
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.39538
PM7_Total_Energy_ev	-5510.40917
PM7_Electronic_Energy_ev	-48024.3497
PM7_Dipole_Debye	15.74887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.725
PM7_LUMO_Energy_ev	-3.941
PM7_COSMO_Area_square_ang	448.98
PM7_COSMO_Volue_cubic_ang	570.54
PM7_Electron_Affinity_ev	3.941
PM7_Ionization_Energy_ev	11.725
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-7.833
PM7_Electronigativity_ev	7.833
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	7.88230845323741
OPENEYE_Name	(~{S})-4,4-bis(4-fluorophenyl)butyl-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]-methyl-ammonium
SMILES	c1cc(ccc1CN(C)CC[NH+](C)CCCC(c2ccc(cc2)F)c3ccc(cc3)F)F
Canonical_SMILES	C[N@H+](CCN(Cc1ccc(cc1)F)C)CCCC(c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C27H31F3N2/c1-31(18-19-32(2)20-21-5-11-24(28)12-6-21)17-3-4-27(22-7-13-25(29)14-8-22)23-9-15-26(30)16-10-23/h5-16,27H,3-4,17-20H2,1-2H3/p+1/fC27H32F3N2/h31H/q+1
InChI_3D	1S/C27H31F3N2/c1-31(18-19-32(2)20-21-5-11-24(28)12-6-21)17-3-4-27(22-7-13-25(29)14-8-22)23-9-15-26(30)16-10-23/h5-16,27H,3-4,17-20H2,1-2H3/p+1
AuxInfo	1/1/N:20,19,22,23,1,2,3,4,5,6,7,8,9,10,11,12,24,26,25,21,13,14,15,16,17,18,27,30,31,32,29,28/E:(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)(25,26)(29,30)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+FFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;s13;;s22;s22;;s25;s14s15s23;s19s21s25;s20s24s26;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;/rC:-.8675,.4975,0;.8675,.4975,0;5.6897,-7.8801,0;4.1872,-7.0126,0;6.4347,-3.1199,0;7.9372,-3.9874,0;-.8675,1.5027,0;.8675,1.5027,0;5.1871,-8.7507,0;3.6846,-7.8832,0;6.9373,-2.2493,0;8.4398,-3.1168,0;;5.1872,-7.0155,0;6.9372,-3.9845,0;0,2.0104,0;4.182,-8.7566,0;7.9424,-2.2434,0;-.866,-2.5,0;3.0981,-2.634,0;0,-1,0;4.3301,-4.5,0;5.1962,-5,0;3.4641,-4,0;.866,-2.5,0;1.7321,-3,0;6.0622,-5.5,0;0,-2,0;2.5981,-3.5,0;0,3.0104,0;3.682,-9.6226,0;8.4424,-1.3774,0;-1.3001,.2469,0;1.3001,.2469,0;6.1897,-7.8794,0;3.9378,-6.5793,0;5.9347,-3.1206,0;8.1866,-4.4207,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4384,-9.1829,0;3.1846,-7.8817,0;6.686,-1.8171,0;8.9398,-3.1183,0;-1.116,-2.067,0;-.616,-2.933,0;-1.299,-2.75,0;2.6651,-2.384,0;3.5311,-2.884,0;3.3481,-2.201,0;.5,-1,0;-.5,-1,0;4.0801,-4.933,0;4.5801,-4.067,0;5.4462,-4.567,0;4.9462,-5.433,0;3.2141,-4.433,0;3.7141,-3.567,0;.616,-2.933,0;1.116,-2.067,0;1.9821,-2.567,0;1.4821,-3.433,0;6.4952,-5.75,0;2.3481,-3.933,0;
Duplicates	CHEMBL100408_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100408_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100408_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100408_p7.sdf