CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186562_p7 (2528415)

Formula C₂₇H₂₉F₂N₂O

MW 435.54

InChIKey ZOCNWHHIHBEBLG-BPZJHQGANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.75

logP 5.4664

PSA 24.75

MR 127.731

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.26519

PM7_Total_Energy_ev -5300.29218

PM7_Electronic_Energy_ev -45488.82811

PM7_Dipole_Debye 12.72198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.19

PM7_LUMO_Energy_ev -3.542

PM7_COSMO_Area_square_ang 453.04

PM7_COSMO_Volue_cubic_ang 542.7

PM7_Electron_Affinity_ev 3.542

PM7_Ionization_Energy_ev 12.19

PM7_Energy_Gap_ev 8.648

PM7_Global_Hardness_ev 4.324

PM7_Global_Softness_ev 0.23126734505087881

PM7_Chemical_Potential_ev -7.866

PM7_Electronigativity_ev 7.866

PM7_Back_Donation_Energy_ev -1.081

PM7_Electrophilicity_ev 7.154712765957447

OPENEYE_Name 4-fluoro-~{N}-[(3-fluorophenyl)methyl]-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]benzamide

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)c3ccc(cc3)F)Cc4cccc(c4)F

Canonical_SMILES Fc1cccc(c1)CN(C(=O)c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCc1ccccc1

InChI 1/C27H28F2N2O/c28-24-11-9-23(10-12-24)27(32)31(20-22-7-4-8-25(29)19-22)26-14-17-30(18-15-26)16-13-21-5-2-1-3-6-21/h1-12,19,26H,13-18,20H2/p+1/fC27H29F2N2O/h30H/q+1

InChI_3D 1S/C27H28F2N2O/c28-24-11-9-23(10-12-24)27(32)31(20-22-7-4-8-25(29)19-22)26-14-17-30(18-15-26)16-13-21-5-2-1-3-6-21/h1-12,19,26H,13-18,20H2/p+1

AuxInfo 1/1/N:1,2,3,4,7,8,9,10,5,6,11,12,25,20,21,27,22,23,13,26,15,16,14,17,18,24,19,31,32,28,29,30/E:(2,3)(5,6)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s4;d5;s6;;s5d6;d7s8;s9d13;s11d12;d10s13;s14;;;s20;s21;s20s21;s15;s16;s25;s22s23s27;s19s24s26;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-1.1513,-5.0369,0;4.2166,-2.3351,0;2.8865,-3.449,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.8042,-4.099,0;-.507,-5.8085,0;4.862,-3.1057,0;3.5319,-4.2197,0;.8248,-4.6965,0;3.2321,-2.5106,0;-2.4161,4.8783,0;.1805,-3.9249,0;4.5229,-4.0519,0;.4843,-5.6422,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;.7807,-2.281,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;5.165,-4.8186,0;1.1252,-6.4098,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.644,-5.1218,0;4.3874,-1.8651,0;2.3939,-3.5347,0;-1.5878,5.9148,0;-3.5781,4.238,0;-1.1247,-3.7152,0;-.6805,-6.2774,0;5.3543,-3.0179,0;3.359,-4.6889,0;1.3171,-4.6094,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;1.2503,-2.4525,0;.311,-2.1096,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5186562_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186562_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186562_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186562_p7.sdf

Formula	C₂₇H₂₉F₂N₂O
MW	435.54
InChIKey	ZOCNWHHIHBEBLG-BPZJHQGANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.75
logP	5.4664
PSA	24.75
MR	127.731
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.26519
PM7_Total_Energy_ev	-5300.29218
PM7_Electronic_Energy_ev	-45488.82811
PM7_Dipole_Debye	12.72198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.19
PM7_LUMO_Energy_ev	-3.542
PM7_COSMO_Area_square_ang	453.04
PM7_COSMO_Volue_cubic_ang	542.7
PM7_Electron_Affinity_ev	3.542
PM7_Ionization_Energy_ev	12.19
PM7_Energy_Gap_ev	8.648
PM7_Global_Hardness_ev	4.324
PM7_Global_Softness_ev	0.23126734505087881
PM7_Chemical_Potential_ev	-7.866
PM7_Electronigativity_ev	7.866
PM7_Back_Donation_Energy_ev	-1.081
PM7_Electrophilicity_ev	7.154712765957447
OPENEYE_Name	4-fluoro-~{N}-[(3-fluorophenyl)methyl]-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]benzamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)c3ccc(cc3)F)Cc4cccc(c4)F
Canonical_SMILES	Fc1cccc(c1)CN(C(=O)c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCc1ccccc1
InChI	1/C27H28F2N2O/c28-24-11-9-23(10-12-24)27(32)31(20-22-7-4-8-25(29)19-22)26-14-17-30(18-15-26)16-13-21-5-2-1-3-6-21/h1-12,19,26H,13-18,20H2/p+1/fC27H29F2N2O/h30H/q+1
InChI_3D	1S/C27H28F2N2O/c28-24-11-9-23(10-12-24)27(32)31(20-22-7-4-8-25(29)19-22)26-14-17-30(18-15-26)16-13-21-5-2-1-3-6-21/h1-12,19,26H,13-18,20H2/p+1
AuxInfo	1/1/N:1,2,3,4,7,8,9,10,5,6,11,12,25,20,21,27,22,23,13,26,15,16,14,17,18,24,19,31,32,28,29,30/E:(2,3)(5,6)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s4;d5;s6;;s5d6;d7s8;s9d13;s11d12;d10s13;s14;;;s20;s21;s20s21;s15;s16;s25;s22s23s27;s19s24s26;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-1.1513,-5.0369,0;4.2166,-2.3351,0;2.8865,-3.449,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.8042,-4.099,0;-.507,-5.8085,0;4.862,-3.1057,0;3.5319,-4.2197,0;.8248,-4.6965,0;3.2321,-2.5106,0;-2.4161,4.8783,0;.1805,-3.9249,0;4.5229,-4.0519,0;.4843,-5.6422,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;.7807,-2.281,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;5.165,-4.8186,0;1.1252,-6.4098,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.644,-5.1218,0;4.3874,-1.8651,0;2.3939,-3.5347,0;-1.5878,5.9148,0;-3.5781,4.238,0;-1.1247,-3.7152,0;-.6805,-6.2774,0;5.3543,-3.0179,0;3.359,-4.6889,0;1.3171,-4.6094,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;1.2503,-2.4525,0;.311,-2.1096,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5186562_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186562_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186562_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186562_p7.sdf