CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193532_s0_p7 (2536037)

Formula C₂₇H₃₉FN₃O₂

MW 456.62

InChIKey JVBIDOCRGZAHID-ICZVMTMDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.82

logP 4.4189

PSA 46.01

MR 133.162

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.76879

PM7_Total_Energy_ev -5451.93183

PM7_Electronic_Energy_ev -53430.29684

PM7_Dipole_Debye 17.03289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.765

PM7_LUMO_Energy_ev -3.666

PM7_COSMO_Area_square_ang 467.29

PM7_COSMO_Volue_cubic_ang 612.34

PM7_Electron_Affinity_ev 3.666

PM7_Ionization_Energy_ev 10.765

PM7_Energy_Gap_ev 7.099

PM7_Global_Hardness_ev 3.5495

PM7_Global_Softness_ev 0.2817298211015636

PM7_Chemical_Potential_ev -7.2155

PM7_Electronigativity_ev 7.2155

PM7_Back_Donation_Energy_ev -0.887375

PM7_Electrophilicity_ev 7.333911853782223

OPENEYE_Name [(1~{S},3~{R})-3-[(4-fluorophenyl)methyl-[(4-isobutoxyphenyl)methylcarbamoyl]amino]cyclohexyl]-dimethyl-ammonium

SMILES c1cc(ccc1CNC(=O)N(C2CCCC(C2)[NH+](C)C)Cc3ccc(cc3)F)OCC(C)C

Canonical_SMILES CC(COc1ccc(cc1)CNC(=O)N([C@@H]1CCC[C@@H](C1)[NH+](C)C)Cc1ccc(cc1)F)C

InChI 1/C27H38FN3O2/c1-20(2)19-33-26-14-10-21(11-15-26)17-29-27(32)31(18-22-8-12-23(28)13-9-22)25-7-5-6-24(16-25)30(3)4/h8-15,20,24-25H,5-7,16-19H2,1-4H3,(H,29,32)/p+1/fC27H39FN3O2/h29-30H/q+1

InChI_3D 1S/C27H38FN3O2/c1-20(2)19-33-26-14-10-21(11-15-26)17-29-27(32)31(18-22-8-12-23(28)13-9-22)25-7-5-6-24(16-25)30(3)4/h8-15,20,24-25H,5-7,16-19H2,1-4H3,(H,29,32)/p+1/t24-,25+/m0/s1

AuxInfo 1/1/N:20,21,22,23,14,16,15,3,4,1,2,7,8,5,6,17,24,25,26,27,9,10,12,19,18,11,13,33,28,30,29,31,32/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;s14;;s15s17;s16s17;;;;;s9;s10;;s20s21s26;s13s24;s13s18s25;s19s22s23;d13;s11s26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;/rC:-.8675,.4975,0;.8675,.4975,0;4.5,-4.3452,0;2.9975,-5.2127,0;-.8675,1.5027,0;.8675,1.5027,0;5.0026,-5.2157,0;3.5001,-6.0832,0;;3.5,-4.3481,0;0,2.0104,0;4.5052,-6.0891,0;1.5,-2.616,0;4.489,.2297,0;3.5506,-.116,0;5.2596,-.4157,0;4.1457,-1.7459,0;3.375,-1.1005,0;5.0919,-1.4067,0;-2.2321,3.8944,0;-2.5981,5.2604,0;6.0948,-2.4038,0;7.0919,-1.4009,0;0,-1.75,0;3,-3.4821,0;-.866,4.2604,0;-1.7321,4.7604,0;1,-1.75,0;2.5,-2.616,0;6.0919,-1.4038,0;1,-3.4821,0;0,3.7604,0;5.0052,-6.9552,0;-1.3001,.2469,0;1.3001,.2469,0;4.7494,-3.9118,0;2.4975,-5.2119,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5026,-5.2142,0;3.2488,-6.5155,0;4.2377,.662,0;4.8713,.5518,0;3.0506,-.116,0;3.4628,.3763,0;5.5083,.018,0;5.7303,-.5844,0;4.3944,-2.1796,0;3.7623,-2.0669,0;2.9053,-.929,0;5.1782,-1.8992,0;-1.799,3.6444,0;-2.6651,4.1444,0;-2.4821,3.4614,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.0311,5.5104,0;6.5948,-2.4023,0;5.5948,-2.4053,0;6.0963,-2.9038,0;7.0904,-.9009,0;7.0933,-1.9009,0;7.5919,-1.3994,0;0,-2.25,0;-.5,-1.75,0;2.567,-3.7321,0;3.433,-3.2321,0;-.616,4.6934,0;-1.116,3.8274,0;-1.4821,5.1934,0;1.25,-1.317,0;6.0904,-.9038,0;

Duplicates CHEMBL5193532_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193532_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193532_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193532_s0_p7.sdf

Formula	C₂₇H₃₉FN₃O₂
MW	456.62
InChIKey	JVBIDOCRGZAHID-ICZVMTMDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.82
logP	4.4189
PSA	46.01
MR	133.162
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.76879
PM7_Total_Energy_ev	-5451.93183
PM7_Electronic_Energy_ev	-53430.29684
PM7_Dipole_Debye	17.03289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.765
PM7_LUMO_Energy_ev	-3.666
PM7_COSMO_Area_square_ang	467.29
PM7_COSMO_Volue_cubic_ang	612.34
PM7_Electron_Affinity_ev	3.666
PM7_Ionization_Energy_ev	10.765
PM7_Energy_Gap_ev	7.099
PM7_Global_Hardness_ev	3.5495
PM7_Global_Softness_ev	0.2817298211015636
PM7_Chemical_Potential_ev	-7.2155
PM7_Electronigativity_ev	7.2155
PM7_Back_Donation_Energy_ev	-0.887375
PM7_Electrophilicity_ev	7.333911853782223
OPENEYE_Name	[(1~{S},3~{R})-3-[(4-fluorophenyl)methyl-[(4-isobutoxyphenyl)methylcarbamoyl]amino]cyclohexyl]-dimethyl-ammonium
SMILES	c1cc(ccc1CNC(=O)N(C2CCCC(C2)[NH+](C)C)Cc3ccc(cc3)F)OCC(C)C
Canonical_SMILES	CC(COc1ccc(cc1)CNC(=O)N([C@@H]1CCC[C@@H](C1)[NH+](C)C)Cc1ccc(cc1)F)C
InChI	1/C27H38FN3O2/c1-20(2)19-33-26-14-10-21(11-15-26)17-29-27(32)31(18-22-8-12-23(28)13-9-22)25-7-5-6-24(16-25)30(3)4/h8-15,20,24-25H,5-7,16-19H2,1-4H3,(H,29,32)/p+1/fC27H39FN3O2/h29-30H/q+1
InChI_3D	1S/C27H38FN3O2/c1-20(2)19-33-26-14-10-21(11-15-26)17-29-27(32)31(18-22-8-12-23(28)13-9-22)25-7-5-6-24(16-25)30(3)4/h8-15,20,24-25H,5-7,16-19H2,1-4H3,(H,29,32)/p+1/t24-,25+/m0/s1
AuxInfo	1/1/N:20,21,22,23,14,16,15,3,4,1,2,7,8,5,6,17,24,25,26,27,9,10,12,19,18,11,13,33,28,30,29,31,32/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;s14;;s15s17;s16s17;;;;;s9;s10;;s20s21s26;s13s24;s13s18s25;s19s22s23;d13;s11s26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;/rC:-.8675,.4975,0;.8675,.4975,0;4.5,-4.3452,0;2.9975,-5.2127,0;-.8675,1.5027,0;.8675,1.5027,0;5.0026,-5.2157,0;3.5001,-6.0832,0;;3.5,-4.3481,0;0,2.0104,0;4.5052,-6.0891,0;1.5,-2.616,0;4.489,.2297,0;3.5506,-.116,0;5.2596,-.4157,0;4.1457,-1.7459,0;3.375,-1.1005,0;5.0919,-1.4067,0;-2.2321,3.8944,0;-2.5981,5.2604,0;6.0948,-2.4038,0;7.0919,-1.4009,0;0,-1.75,0;3,-3.4821,0;-.866,4.2604,0;-1.7321,4.7604,0;1,-1.75,0;2.5,-2.616,0;6.0919,-1.4038,0;1,-3.4821,0;0,3.7604,0;5.0052,-6.9552,0;-1.3001,.2469,0;1.3001,.2469,0;4.7494,-3.9118,0;2.4975,-5.2119,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5026,-5.2142,0;3.2488,-6.5155,0;4.2377,.662,0;4.8713,.5518,0;3.0506,-.116,0;3.4628,.3763,0;5.5083,.018,0;5.7303,-.5844,0;4.3944,-2.1796,0;3.7623,-2.0669,0;2.9053,-.929,0;5.1782,-1.8992,0;-1.799,3.6444,0;-2.6651,4.1444,0;-2.4821,3.4614,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.0311,5.5104,0;6.5948,-2.4023,0;5.5948,-2.4053,0;6.0963,-2.9038,0;7.0904,-.9009,0;7.0933,-1.9009,0;7.5919,-1.3994,0;0,-2.25,0;-.5,-1.75,0;2.567,-3.7321,0;3.433,-3.2321,0;-.616,4.6934,0;-1.116,3.8274,0;-1.4821,5.1934,0;1.25,-1.317,0;6.0904,-.9038,0;
Duplicates	CHEMBL5193532_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193532_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193532_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193532_s0_p7.sdf